# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ka56cult
_database_code_depnum_ccdc_archive 'CCDC 1915521'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H111 Ce Cl2 Co3 N O29 P9 Ru'
_chemical_formula_sum            'C53 H111 Ce Cl2 Co3 N O29 P9 Ru'
_chemical_formula_weight         1994.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cp3 Co3 Et18 O27 Ce1 Ru N Cl2 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0838(5)
_cell_length_b                   17.4193(7)
_cell_length_c                   17.9226(7)
_cell_angle_alpha                114.874(4)
_cell_angle_beta                 92.656(3)
_cell_angle_gamma                103.883(3)
_cell_volume                     4089.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10612
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7940
_cell_measurement_theta_min      4.8230
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    13.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23782
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         4.451
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   44.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  125.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega -114.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   32.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000 -120.0000 109
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0958655000
_diffrn_orient_matrix_UB_12      0.0057669000
_diffrn_orient_matrix_UB_13      0.0392900000
_diffrn_orient_matrix_UB_21      0.0173348000
_diffrn_orient_matrix_UB_22      0.0997941000
_diffrn_orient_matrix_UB_23      0.0544086000
_diffrn_orient_matrix_UB_31      -0.0435452000
_diffrn_orient_matrix_UB_32      -0.0189488000
_diffrn_orient_matrix_UB_33      0.0687817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12198
_reflns_number_total             14549
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         14549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O20(H20A,H20B)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,
 H19B), C21(H21A,H21B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B),
 C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C61(H61A,H61B), C63(H63A,H63B),
  C65(H65A,H65B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,H71B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8),
 C9(H9), C10(H10), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20C,H20D,H20E), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.12947(2) 0.27806(2) 0.68144(2) 0.01555(6) Uani 1 1 d . . . . .
Ru1 Ru 0.19654(2) 0.05698(2) 0.29573(2) 0.01917(7) Uani 1 1 d . . . . .
Co1 Co -0.05529(4) 0.42508(4) 0.63505(4) 0.01662(13) Uani 1 1 d . . . . .
Co2 Co 0.36796(4) 0.28468(4) 0.84349(4) 0.01867(13) Uani 1 1 d . . . . .
Co3 Co 0.35740(6) 0.10882(5) 0.14630(5) 0.02940(17) Uani 1 1 d . . . . .
Cl1 Cl 0.20058(7) -0.06144(7) 0.32515(7) 0.0279(2) Uani 1 1 d . . . . .
Cl2 Cl 0.03379(7) 0.01646(7) 0.26904(6) 0.0249(2) Uani 1 1 d . . . . .
P1 P 0.09467(7) 0.47228(7) 0.66092(6) 0.0182(2) Uani 1 1 d . . . . .
P2 P -0.05688(7) 0.38710(7) 0.73610(6) 0.0180(2) Uani 1 1 d . . . . .
P3 P -0.05261(7) 0.29535(7) 0.54510(6) 0.01763(19) Uani 1 1 d . . . . .
P4 P 0.24645(7) 0.32375(7) 0.88783(6) 0.0194(2) Uani 1 1 d . . . . .
P5 P 0.37996(7) 0.35779(7) 0.77092(7) 0.0213(2) Uani 1 1 d . . . . .
P6 P 0.28583(7) 0.16588(7) 0.73568(6) 0.0203(2) Uani 1 1 d . . . . .
P7 P 0.25475(8) -0.01553(8) 0.10985(7) 0.0263(2) Uani 1 1 d . . . . .
P8 P 0.40852(8) 0.10715(8) 0.26000(7) 0.0276(2) Uani 1 1 d . . . . .
P9 P 0.26872(9) 0.18684(7) 0.21140(7) 0.0279(2) Uani 1 1 d . . . . .
O1 O 0.1395(2) 0.47937(19) 0.58364(19) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.1185(2) 0.57533(19) 0.72458(19) 0.0250(6) Uani 1 1 d . . . . .
O3 O -0.0327(2) 0.4751(2) 0.82443(18) 0.0243(6) Uani 1 1 d . . . . .
O4 O -0.1641(2) 0.3449(2) 0.73515(18) 0.0231(6) Uani 1 1 d . . . . .
O5 O -0.15555(19) 0.22753(19) 0.50959(18) 0.0226(6) Uani 1 1 d . . . . .
O6 O -0.02799(19) 0.30161(19) 0.46153(17) 0.0204(6) Uani 1 1 d . . . . .
O7 O 0.14835(19) 0.42770(18) 0.69448(17) 0.0190(6) Uani 1 1 d . . . . .
O8 O -0.00179(19) 0.32852(19) 0.74275(17) 0.0197(6) Uani 1 1 d . . . . .
O9 O 0.00933(19) 0.25087(18) 0.56949(17) 0.0200(6) Uani 1 1 d . . . . .
O10 O 0.1868(2) 0.22286(19) 0.54618(18) 0.0238(6) Uani 1 1 d . . . . .
O11 O 0.1901(2) 0.2648(2) 0.92874(19) 0.0271(7) Uani 1 1 d . . . . .
O12 O 0.2870(2) 0.4153(2) 0.97101(18) 0.0272(7) Uani 1 1 d . . . . .
O13 O 0.4236(2) 0.4615(2) 0.8305(2) 0.0325(7) Uani 1 1 d . . . . .
O14 O 0.4648(2) 0.3387(2) 0.7210(2) 0.0333(8) Uani 1 1 d . . . . .
O15 O 0.3489(2) 0.1291(2) 0.66616(19) 0.0299(7) Uani 1 1 d . . . . .
O16 O 0.2636(2) 0.0895(2) 0.7657(2) 0.0293(7) Uani 1 1 d . . . . .
O17 O 0.17814(19) 0.33396(19) 0.83101(16) 0.0196(6) Uani 1 1 d . . . . .
O18 O 0.29801(19) 0.34444(19) 0.71098(18) 0.0204(6) Uani 1 1 d . . . . .
O19 O 0.19793(19) 0.16691(18) 0.69326(17) 0.0193(6) Uani 1 1 d . . . . .
O20 O 0.00987(19) 0.14529(18) 0.67625(19) 0.0228(6) Uani 1 1 d . . . . .
H20A H -0.0326 0.1638 0.7017 0.034 Uiso 1 1 d GR . . . .
H20B H 0.0330 0.1243 0.7051 0.034 Uiso 1 1 d GR . . . .
O21 O 0.1943(2) -0.0507(2) 0.0193(2) 0.0366(8) Uani 1 1 d . . . . .
O22 O 0.3081(2) -0.0897(2) 0.0841(2) 0.0319(7) Uani 1 1 d . . . . .
O23 O 0.4663(2) 0.0369(2) 0.2445(2) 0.0356(8) Uani 1 1 d . . . . .
O24 O 0.4902(3) 0.1969(3) 0.3105(2) 0.0419(9) Uani 1 1 d . . . . .
O25 O 0.3302(3) 0.2876(2) 0.2676(2) 0.0382(8) Uani 1 1 d . . . . .
O26 O 0.2091(3) 0.1996(2) 0.1431(2) 0.0399(8) Uani 1 1 d . . . . .
O27 O 0.1906(2) -0.0253(2) 0.16929(19) 0.0303(7) Uani 1 1 d . . . . .
O28 O 0.3425(2) 0.0975(2) 0.31808(19) 0.0265(6) Uani 1 1 d . . . . .
O29 O 0.2051(2) 0.1605(2) 0.26420(19) 0.0279(7) Uani 1 1 d . . . . .
N1 N 0.2062(2) 0.1448(2) 0.4141(2) 0.0224(7) Uani 1 1 d . . . . .
H1 H 0.2511 0.1933 0.4267 0.027 Uiso 1 1 calc R . . . .
C1 C -0.0803(3) 0.5483(3) 0.6774(3) 0.0245(9) Uani 1 1 d . . . . .
H1A H -0.0433 0.6009 0.7231 0.029 Uiso 1 1 calc R . . . .
C2 C -0.1570(3) 0.4874(3) 0.6815(3) 0.0270(9) Uani 1 1 d . . . . .
H2 H -0.1820 0.4922 0.7304 0.032 Uiso 1 1 calc R . . . .
C3 C -0.1913(3) 0.4171(3) 0.6002(3) 0.0256(9) Uani 1 1 d . . . . .
H3 H -0.2421 0.3662 0.5855 0.031 Uiso 1 1 calc R . . . .
C4 C -0.1363(3) 0.4363(3) 0.5450(3) 0.0244(9) Uani 1 1 d . . . . .
H4 H -0.1442 0.4011 0.4865 0.029 Uiso 1 1 calc R . . . .
C5 C -0.0672(3) 0.5180(3) 0.5930(3) 0.0238(9) Uani 1 1 d . . . . .
H5 H -0.0205 0.5470 0.5721 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4096(3) 0.2851(4) 0.9559(3) 0.0409(13) Uani 1 1 d . . . . .
H6 H 0.3699 0.2813 0.9946 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4622(3) 0.3633(4) 0.9544(3) 0.0375(12) Uani 1 1 d . . . . .
H7 H 0.4641 0.4217 0.9927 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5107(3) 0.3413(3) 0.8878(3) 0.0337(11) Uani 1 1 d . . . . .
H8 H 0.5516 0.3815 0.8731 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4879(3) 0.2481(4) 0.8460(3) 0.0349(11) Uani 1 1 d . . . . .
H9 H 0.5097 0.2146 0.7972 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4275(3) 0.2136(4) 0.8890(4) 0.0404(13) Uani 1 1 d . . . . .
H10 H 0.4030 0.1529 0.8754 0.048 Uiso 1 1 calc R . . . .
C11 C 0.1889(3) 0.4174(3) 0.5355(3) 0.0248(9) Uani 1 1 d . . . . .
H11A H 0.1821 0.4094 0.4772 0.030 Uiso 1 1 calc R . . . .
H11B H 0.1616 0.3593 0.5346 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2905(3) 0.4509(4) 0.5728(3) 0.0362(11) Uani 1 1 d . . . . .
H12A H 0.3233 0.4107 0.5372 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.2975 0.4535 0.6286 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.3166 0.5100 0.5770 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.2143(4) 0.6273(3) 0.7581(4) 0.0501(16) Uani 1 1 d . . . . .
H13A H 0.2514 0.6155 0.7125 0.060 Uiso 1 1 calc R . . . .
H13B H 0.2398 0.6103 0.7989 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2202(4) 0.7207(3) 0.7987(4) 0.0493(15) Uani 1 1 d . . . . .
H14A H 0.1991 0.7382 0.7574 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.2845 0.7552 0.8243 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.1809 0.7315 0.8420 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.0513(4) 0.5009(4) 0.8799(3) 0.0426(13) Uani 1 1 d . . . . .
H15A H 0.1043 0.5025 0.8495 0.051 Uiso 1 1 calc R . . . .
H15B H 0.0496 0.4572 0.9020 0.051 Uiso 1 1 calc R . . . .
C16 C 0.0632(4) 0.5886(4) 0.9493(4) 0.0511(15) Uani 1 1 d . . . . .
H16A H 0.0678 0.6322 0.9275 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.1199 0.6050 0.9884 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.0098 0.5871 0.9784 0.077 Uiso 1 1 calc GR . . . .
C17 C -0.1885(3) 0.3049(3) 0.7906(3) 0.0305(10) Uani 1 1 d . . . . .
H17A H -0.1691 0.3500 0.8494 0.037 Uiso 1 1 calc R . . . .
H17B H -0.1574 0.2584 0.7813 0.037 Uiso 1 1 calc R . . . .
C18 C -0.2908(4) 0.2661(4) 0.7716(4) 0.0422(13) Uani 1 1 d . . . . .
H18A H -0.3091 0.2223 0.7130 0.063 Uiso 1 1 calc GR . . . .
H18B H -0.3207 0.3130 0.7820 0.063 Uiso 1 1 calc GR . . . .
H18C H -0.3099 0.2375 0.8074 0.063 Uiso 1 1 calc GR . . . .
C19 C -0.1886(3) 0.1661(3) 0.5435(3) 0.0270(9) Uani 1 1 d . . . . .
H19A H -0.1685 0.1954 0.6047 0.032 Uiso 1 1 calc R . . . .
H19B H -0.1626 0.1154 0.5192 0.032 Uiso 1 1 calc R . . . .
C20 C -0.2916(3) 0.1345(4) 0.5232(3) 0.0366(11) Uani 1 1 d . . . . .
H20C H -0.3110 0.1067 0.4626 0.055 Uiso 1 1 calc GR . . . .
H20D H -0.3169 0.1847 0.5492 0.055 Uiso 1 1 calc GR . . . .
H20E H -0.3148 0.0914 0.5445 0.055 Uiso 1 1 calc GR . . . .
C21 C -0.0092(3) 0.2244(3) 0.3973(3) 0.0267(9) Uani 1 1 d . . . . .
H21A H -0.0585 0.1705 0.3875 0.032 Uiso 1 1 calc R . . . .
H21B H 0.0506 0.2187 0.4159 0.032 Uiso 1 1 calc R . . . .
C22 C -0.0058(5) 0.2338(4) 0.3191(3) 0.0498(16) Uani 1 1 d . . . . .
H22A H 0.0125 0.1846 0.2776 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.0395 0.2897 0.3302 0.075 Uiso 1 1 calc GR . . . .
H22C H -0.0670 0.2333 0.2978 0.075 Uiso 1 1 calc GR . . . .
C23 C 0.1645(3) 0.1512(3) 0.4794(3) 0.0212(8) Uani 1 1 d . . . . .
C24 C 0.0907(3) 0.0740(3) 0.4753(3) 0.0273(9) Uani 1 1 d . . . . .
H24A H 0.0986 0.0704 0.5282 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.0957 0.0196 0.4297 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.0297 0.0816 0.4653 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.1083(3) 0.1910(3) 0.8799(3) 0.0283(9) Uani 1 1 d . . . . .
H31A H 0.1043 0.1437 0.8976 0.034 Uiso 1 1 calc R . . . .
H31B H 0.1143 0.1666 0.8202 0.034 Uiso 1 1 calc R . . . .
C32 C 0.0202(3) 0.2197(3) 0.8912(3) 0.0325(10) Uani 1 1 d . . . . .
H32A H -0.0337 0.1680 0.8614 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.0215 0.2623 0.8686 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.0162 0.2472 0.9506 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.2233(4) 0.4580(3) 1.0190(3) 0.0363(11) Uani 1 1 d . . . . .
H33A H 0.1590 0.4191 0.9966 0.044 Uiso 1 1 calc R . . . .
H33B H 0.2271 0.5138 1.0154 0.044 Uiso 1 1 calc R . . . .
C34 C 0.2484(5) 0.4766(4) 1.1074(3) 0.0530(16) Uani 1 1 d . . . . .
H34A H 0.2391 0.4207 1.1112 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.2090 0.5098 1.1414 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.3135 0.5114 1.1279 0.079 Uiso 1 1 calc GR . . . .
C35 C 0.3683(3) 0.5224(3) 0.8524(3) 0.0327(10) Uani 1 1 d . . . . .
H35A H 0.3586 0.5408 0.9110 0.039 Uiso 1 1 calc R . . . .
H35B H 0.3071 0.4944 0.8158 0.039 Uiso 1 1 calc R . . . .
C36 C 0.4201(4) 0.6005(3) 0.8414(4) 0.0396(12) Uani 1 1 d . . . . .
H36A H 0.4243 0.5825 0.7823 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.4826 0.6244 0.8741 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.3875 0.6460 0.8606 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.4812(4) 0.3715(4) 0.6599(4) 0.0410(12) Uani 1 1 d . . . . .
H37A H 0.4745 0.4319 0.6815 0.049 Uiso 1 1 calc R . . . .
H37B H 0.4356 0.3330 0.6081 0.049 Uiso 1 1 calc R . . . .
C38 C 0.5771(4) 0.3723(4) 0.6422(4) 0.0449(13) Uani 1 1 d . . . . .
H38A H 0.5883 0.3915 0.5984 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.5839 0.3128 0.6235 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.6219 0.4132 0.6930 0.067 Uiso 1 1 calc GR . . . .
C39 C 0.3324(3) 0.1279(3) 0.5855(3) 0.0317(10) Uani 1 1 d . . . . .
H39A H 0.3192 0.1833 0.5923 0.038 Uiso 1 1 calc R . . . .
H39B H 0.2780 0.0778 0.5500 0.038 Uiso 1 1 calc R . . . .
C40 C 0.4165(4) 0.1189(4) 0.5446(3) 0.0379(11) Uani 1 1 d . . . . .
H40A H 0.4064 0.1203 0.4909 0.057 Uiso 1 1 calc GR . . . .
H40B H 0.4275 0.0627 0.5357 0.057 Uiso 1 1 calc GR . . . .
H40C H 0.4704 0.1677 0.5807 0.057 Uiso 1 1 calc GR . . . .
C41 C 0.2149(4) -0.0004(3) 0.7056(3) 0.0361(11) Uani 1 1 d . . . . .
H41A H 0.2212 -0.0081 0.6483 0.043 Uiso 1 1 calc R . . . .
H41B H 0.1483 -0.0133 0.7098 0.043 Uiso 1 1 calc R . . . .
C42 C 0.2563(4) -0.0617(4) 0.7241(4) 0.0470(14) Uani 1 1 d . . . . .
H42A H 0.2260 -0.1227 0.6826 0.070 Uiso 1 1 calc GR . . . .
H42B H 0.2473 -0.0556 0.7799 0.070 Uiso 1 1 calc GR . . . .
H42C H 0.3227 -0.0471 0.7218 0.070 Uiso 1 1 calc GR . . . .
C51 C 0.4783(5) 0.0976(5) 0.0984(5) 0.0597(19) Uani 1 1 d . . . . .
H51 H 0.5202 0.0708 0.1122 0.072 Uiso 1 1 calc R . . . .
C52 C 0.4808(4) 0.1875(4) 0.1398(4) 0.0445(13) Uani 1 1 d . . . . .
H52 H 0.5253 0.2320 0.1865 0.053 Uiso 1 1 calc R . . . .
C53 C 0.4071(4) 0.2000(4) 0.1008(3) 0.0397(12) Uani 1 1 d . . . . .
H53 H 0.3929 0.2544 0.1163 0.048 Uiso 1 1 calc R . . . .
C54 C 0.3569(5) 0.1174(4) 0.0340(3) 0.0469(14) Uani 1 1 d . . . . .
H54 H 0.3030 0.1063 -0.0029 0.056 Uiso 1 1 calc R . . . .
C55 C 0.4025(6) 0.0551(4) 0.0330(4) 0.0585(19) Uani 1 1 d . . . . .
H55 H 0.3847 -0.0057 -0.0057 0.070 Uiso 1 1 calc R . . . .
C61 C 0.1138(4) -0.0250(4) 0.0080(4) 0.0435(13) Uani 1 1 d . . . . .
H61A H 0.1255 0.0394 0.0416 0.052 Uiso 1 1 calc R . . . .
H61B H 0.0611 -0.0561 0.0254 0.052 Uiso 1 1 calc R . . . .
C62 C 0.0925(5) -0.0502(5) -0.0846(4) 0.0616(19) Uani 1 1 d . . . . .
H62A H 0.0807 -0.1142 -0.1169 0.092 Uiso 1 1 calc GR . . . .
H62B H 0.1455 -0.0195 -0.1009 0.092 Uiso 1 1 calc GR . . . .
H62C H 0.0376 -0.0333 -0.0954 0.092 Uiso 1 1 calc GR . . . .
C63 C 0.2561(4) -0.1806(3) 0.0588(3) 0.0363(11) Uani 1 1 d . . . . .
H63A H 0.2003 -0.1976 0.0175 0.044 Uiso 1 1 calc R . . . .
H63B H 0.2361 -0.1884 0.1077 0.044 Uiso 1 1 calc R . . . .
C64 C 0.3190(4) -0.2366(3) 0.0209(3) 0.0427(13) Uani 1 1 d . . . . .
H64A H 0.3371 -0.2293 -0.0281 0.064 Uiso 1 1 calc GR . . . .
H64B H 0.2865 -0.2987 0.0041 0.064 Uiso 1 1 calc GR . . . .
H64C H 0.3745 -0.2181 0.0620 0.064 Uiso 1 1 calc GR . . . .
C65 C 0.4290(4) -0.0437(4) 0.2506(3) 0.0367(11) Uani 1 1 d . . . . .
H65A H 0.4392 -0.0938 0.2021 0.044 Uiso 1 1 calc R . . . .
H65B H 0.3615 -0.0545 0.2503 0.044 Uiso 1 1 calc R . . . .
C66 C 0.4754(4) -0.0372(4) 0.3299(3) 0.0404(12) Uani 1 1 d . . . . .
H66A H 0.5422 -0.0270 0.3297 0.061 Uiso 1 1 calc GR . . . .
H66B H 0.4499 -0.0924 0.3340 0.061 Uiso 1 1 calc GR . . . .
H66C H 0.4645 0.0120 0.3778 0.061 Uiso 1 1 calc GR . . . .
C67 C 0.5442(5) 0.2136(5) 0.3875(4) 0.0589(18) Uani 1 1 d . . . . .
H67A H 0.5459 0.1570 0.3871 0.071 Uiso 1 1 calc R . . . .
H67B H 0.5156 0.2452 0.4355 0.071 Uiso 1 1 calc R . . . .
C68 C 0.6399(5) 0.2680(5) 0.3954(5) 0.072(2) Uani 1 1 d . . . . .
H68A H 0.6647 0.2402 0.3443 0.108 Uiso 1 1 calc GR . . . .
H68B H 0.6794 0.2725 0.4429 0.108 Uiso 1 1 calc GR . . . .
H68C H 0.6388 0.3272 0.4043 0.108 Uiso 1 1 calc GR . . . .
C69 C 0.3482(5) 0.3272(4) 0.3563(4) 0.0542(16) Uani 1 1 d . . . . .
H69A H 0.3626 0.2854 0.3757 0.065 Uiso 1 1 calc R . . . .
H69B H 0.2933 0.3435 0.3791 0.065 Uiso 1 1 calc R . . . .
C70 C 0.4295(8) 0.4084(6) 0.3855(5) 0.130(6) Uani 1 1 d . . . . .
H70A H 0.4780 0.3946 0.3518 0.194 Uiso 1 1 calc GR . . . .
H70B H 0.4539 0.4281 0.4442 0.194 Uiso 1 1 calc GR . . . .
H70C H 0.4096 0.4554 0.3795 0.194 Uiso 1 1 calc GR . . . .
C71 C 0.1551(6) 0.2608(5) 0.1736(4) 0.062(2) Uani 1 1 d . . . . .
H71A H 0.1964 0.3217 0.2060 0.074 Uiso 1 1 calc R . . . .
H71B H 0.1147 0.2460 0.2104 0.074 Uiso 1 1 calc R . . . .
C72 C 0.0975(5) 0.2545(5) 0.0995(4) 0.0640(19) Uani 1 1 d . . . . .
H72A H 0.1380 0.2657 0.0618 0.096 Uiso 1 1 calc GR . . . .
H72B H 0.0630 0.2983 0.1183 0.096 Uiso 1 1 calc GR . . . .
H72C H 0.0540 0.1952 0.0701 0.096 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O7 2.461(3) . ?
Ce1 O8 2.475(3) . ?
Ce1 O9 2.447(3) . ?
Ce1 O10 2.487(3) . ?
Ce1 O17 2.440(3) . ?
Ce1 O18 2.456(3) . ?
Ce1 O19 2.479(3) . ?
Ce1 O20 2.532(3) . ?
Ru1 Cl1 2.3472(10) . ?
Ru1 Cl2 2.3514(10) . ?
Ru1 O27 2.094(3) . ?
Ru1 O28 2.108(3) . ?
Ru1 O29 2.084(3) . ?
Ru1 N1 1.999(3) . ?
Co1 P1 2.1674(12) . ?
Co1 P2 2.1733(12) . ?
Co1 P3 2.1663(12) . ?
Co1 C1 2.090(4) . ?
Co1 C2 2.093(4) . ?
Co1 C3 2.071(4) . ?
Co1 C4 2.082(4) . ?
Co1 C5 2.091(4) . ?
Co2 P4 2.1754(11) . ?
Co2 P5 2.1566(12) . ?
Co2 P6 2.1758(12) . ?
Co2 C6 2.079(5) . ?
Co2 C7 2.088(5) . ?
Co2 C8 2.098(5) . ?
Co2 C9 2.062(4) . ?
Co2 C10 2.078(5) . ?
Co3 P7 2.1501(14) . ?
Co3 P8 2.1594(14) . ?
Co3 P9 2.1635(14) . ?
Co3 C51 2.068(6) . ?
Co3 C52 2.070(5) . ?
Co3 C53 2.080(5) . ?
Co3 C54 2.080(5) . ?
Co3 C55 2.073(5) . ?
P1 O1 1.606(3) . ?
P1 O2 1.607(3) . ?
P1 O7 1.507(3) . ?
P2 O3 1.620(3) . ?
P2 O4 1.605(3) . ?
P2 O8 1.499(3) . ?
P3 O5 1.615(3) . ?
P3 O6 1.601(3) . ?
P3 O9 1.503(3) . ?
P4 O11 1.608(3) . ?
P4 O12 1.608(3) . ?
P4 O17 1.508(3) . ?
P5 O13 1.606(3) . ?
P5 O14 1.615(3) . ?
P5 O18 1.505(3) . ?
P6 O15 1.612(3) . ?
P6 O16 1.606(3) . ?
P6 O19 1.505(3) . ?
P7 O21 1.612(3) . ?
P7 O22 1.601(3) . ?
P7 O27 1.506(3) . ?
P8 O23 1.607(3) . ?
P8 O24 1.600(4) . ?
P8 O28 1.505(3) . ?
P9 O25 1.613(3) . ?
P9 O26 1.606(4) . ?
P9 O29 1.505(3) . ?
O1 C11 1.459(5) . ?
O2 C13 1.449(6) . ?
O3 C15 1.425(6) . ?
O4 C17 1.448(5) . ?
O5 C19 1.443(5) . ?
O6 C21 1.457(5) . ?
O10 C23 1.269(5) . ?
O11 C31 1.461(6) . ?
O12 C33 1.449(5) . ?
O13 C35 1.442(6) . ?
O14 C37 1.439(6) . ?
O15 C39 1.446(5) . ?
O16 C41 1.451(6) . ?
O21 C61 1.424(6) . ?
O22 C63 1.447(6) . ?
O23 C65 1.435(6) . ?
O24 C67 1.448(7) . ?
O25 C69 1.422(7) . ?
O26 C71 1.438(7) . ?
N1 C23 1.330(6) . ?
C1 C2 1.398(7) . ?
C1 C5 1.419(6) . ?
C2 C3 1.419(7) . ?
C3 C4 1.414(6) . ?
C4 C5 1.424(6) . ?
C6 C7 1.415(8) . ?
C6 C10 1.413(8) . ?
C7 C8 1.392(8) . ?
C8 C9 1.414(7) . ?
C9 C10 1.406(8) . ?
C11 C12 1.511(6) . ?
C13 C14 1.454(7) . ?
C15 C16 1.471(7) . ?
C17 C18 1.486(7) . ?
C19 C20 1.490(7) . ?
C21 C22 1.479(6) . ?
C23 C24 1.497(6) . ?
C31 C32 1.522(6) . ?
C33 C34 1.488(7) . ?
C35 C36 1.494(7) . ?
C37 C38 1.494(7) . ?
C39 C40 1.502(7) . ?
C41 C42 1.496(7) . ?
C51 C52 1.413(9) . ?
C51 C55 1.403(11) . ?
C52 C53 1.395(9) . ?
C53 C54 1.422(8) . ?
C54 C55 1.412(10) . ?
C61 C62 1.522(8) . ?
C63 C64 1.504(7) . ?
C65 C66 1.503(7) . ?
C67 C68 1.488(9) . ?
C69 C70 1.504(9) . ?
C71 C72 1.500(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ce1 O8 72.04(9) . . ?
O7 Ce1 O10 94.94(9) . . ?
O7 Ce1 O19 149.82(9) . . ?
O7 Ce1 O20 142.26(9) . . ?
O8 Ce1 O10 141.08(9) . . ?
O8 Ce1 O19 129.09(9) . . ?
O8 Ce1 O20 72.30(9) . . ?
O9 Ce1 O7 78.13(9) . . ?
O9 Ce1 O8 70.78(9) . . ?
O9 Ce1 O10 70.67(9) . . ?
O9 Ce1 O18 132.55(10) . . ?
O9 Ce1 O19 126.20(9) . . ?
O9 Ce1 O20 78.88(10) . . ?
O10 Ce1 O20 105.12(10) . . ?
O17 Ce1 O7 92.20(9) . . ?
O17 Ce1 O8 76.37(9) . . ?
O17 Ce1 O9 147.15(9) . . ?
O17 Ce1 O10 141.99(9) . . ?
O17 Ce1 O18 72.92(9) . . ?
O17 Ce1 O19 75.62(9) . . ?
O17 Ce1 O20 91.15(10) . . ?
O18 Ce1 O7 75.98(9) . . ?
O18 Ce1 O8 134.16(10) . . ?
O18 Ce1 O10 72.77(10) . . ?
O18 Ce1 O19 74.06(9) . . ?
O18 Ce1 O20 140.27(9) . . ?
O19 Ce1 O10 79.71(9) . . ?
O19 Ce1 O20 66.70(9) . . ?
Cl1 Ru1 Cl2 93.61(4) . . ?
O27 Ru1 Cl1 88.91(9) . . ?
O27 Ru1 Cl2 87.28(10) . . ?
O27 Ru1 O28 92.55(13) . . ?
O28 Ru1 Cl1 88.80(9) . . ?
O28 Ru1 Cl2 177.58(9) . . ?
O29 Ru1 Cl1 174.14(9) . . ?
O29 Ru1 Cl2 91.18(10) . . ?
O29 Ru1 O27 87.95(12) . . ?
O29 Ru1 O28 86.40(13) . . ?
N1 Ru1 Cl1 95.93(11) . . ?
N1 Ru1 Cl2 94.21(11) . . ?
N1 Ru1 O27 174.83(14) . . ?
N1 Ru1 O28 85.76(13) . . ?
N1 Ru1 O29 87.08(14) . . ?
P1 Co1 P2 90.99(4) . . ?
P3 Co1 P1 91.58(4) . . ?
P3 Co1 P2 92.00(4) . . ?
C1 Co1 P1 97.34(13) . . ?
C1 Co1 P2 108.96(12) . . ?
C1 Co1 P3 156.96(13) . . ?
C1 Co1 C2 39.05(18) . . ?
C1 Co1 C5 39.66(17) . . ?
C2 Co1 P1 131.94(14) . . ?
C2 Co1 P2 88.44(12) . . ?
C2 Co1 P3 136.48(14) . . ?
C3 Co1 P1 159.75(13) . . ?
C3 Co1 P2 105.64(13) . . ?
C3 Co1 P3 99.16(13) . . ?
C3 Co1 C1 66.66(18) . . ?
C3 Co1 C2 39.84(18) . . ?
C3 Co1 C4 39.80(18) . . ?
C3 Co1 C5 66.76(17) . . ?
C4 Co1 P1 123.69(13) . . ?
C4 Co1 P2 145.15(13) . . ?
C4 Co1 P3 90.58(13) . . ?
C4 Co1 C1 66.81(17) . . ?
C4 Co1 C2 66.52(17) . . ?
C4 Co1 C5 39.89(18) . . ?
C5 Co1 P1 93.03(13) . . ?
C5 Co1 P2 148.62(13) . . ?
C5 Co1 P3 118.95(13) . . ?
C5 Co1 C2 66.06(17) . . ?
P4 Co2 P6 93.08(5) . . ?
P5 Co2 P4 91.69(4) . . ?
P5 Co2 P6 90.41(5) . . ?
C6 Co2 P4 90.98(15) . . ?
C6 Co2 P5 146.62(18) . . ?
C6 Co2 P6 122.65(18) . . ?
C6 Co2 C7 39.7(2) . . ?
C6 Co2 C8 66.4(2) . . ?
C7 Co2 P4 98.03(15) . . ?
C7 Co2 P5 107.07(16) . . ?
C7 Co2 P6 158.88(15) . . ?
C7 Co2 C8 38.8(2) . . ?
C8 Co2 P4 133.31(15) . . ?
C8 Co2 P5 88.10(14) . . ?
C8 Co2 P6 133.60(15) . . ?
C9 Co2 P4 157.80(15) . . ?
C9 Co2 P5 107.40(16) . . ?
C9 Co2 P6 97.88(15) . . ?
C9 Co2 C6 66.9(2) . . ?
C9 Co2 C7 66.0(2) . . ?
C9 Co2 C8 39.7(2) . . ?
C9 Co2 C10 39.7(2) . . ?
C10 Co2 P4 120.81(17) . . ?
C10 Co2 P5 147.07(17) . . ?
C10 Co2 P6 92.75(15) . . ?
C10 Co2 C6 39.7(2) . . ?
C10 Co2 C7 66.1(2) . . ?
C10 Co2 C8 66.4(2) . . ?
P7 Co3 P8 90.66(5) . . ?
P7 Co3 P9 94.26(5) . . ?
P8 Co3 P9 90.25(5) . . ?
C51 Co3 P7 114.0(2) . . ?
C51 Co3 P8 93.5(2) . . ?
C51 Co3 P9 151.4(2) . . ?
C51 Co3 C52 39.9(3) . . ?
C51 Co3 C53 66.7(2) . . ?
C51 Co3 C54 67.0(3) . . ?
C51 Co3 C55 39.6(3) . . ?
C52 Co3 P7 153.40(18) . . ?
C52 Co3 P8 95.50(17) . . ?
C52 Co3 P9 111.52(18) . . ?
C52 Co3 C53 39.3(2) . . ?
C52 Co3 C54 66.7(2) . . ?
C52 Co3 C55 66.4(3) . . ?
C53 Co3 P7 140.13(17) . . ?
C53 Co3 P8 129.08(17) . . ?
C53 Co3 P9 89.15(16) . . ?
C53 Co3 C54 40.0(2) . . ?
C54 Co3 P7 101.39(17) . . ?
C54 Co3 P8 159.97(19) . . ?
C54 Co3 P9 104.56(19) . . ?
C55 Co3 P7 89.1(2) . . ?
C55 Co3 P8 125.9(2) . . ?
C55 Co3 P9 143.7(2) . . ?
C55 Co3 C53 66.5(2) . . ?
C55 Co3 C54 39.7(3) . . ?
O1 P1 Co1 113.22(12) . . ?
O1 P1 O2 99.89(17) . . ?
O2 P1 Co1 104.99(11) . . ?
O7 P1 Co1 119.27(12) . . ?
O7 P1 O1 107.57(16) . . ?
O7 P1 O2 110.11(16) . . ?
O3 P2 Co1 109.15(12) . . ?
O4 P2 Co1 105.38(11) . . ?
O4 P2 O3 100.29(16) . . ?
O8 P2 Co1 122.26(12) . . ?
O8 P2 O3 107.98(16) . . ?
O8 P2 O4 109.59(16) . . ?
O5 P3 Co1 111.49(12) . . ?
O6 P3 Co1 107.87(11) . . ?
O6 P3 O5 99.31(16) . . ?
O9 P3 Co1 118.58(12) . . ?
O9 P3 O5 108.47(16) . . ?
O9 P3 O6 109.38(16) . . ?
O11 P4 Co2 112.83(12) . . ?
O11 P4 O12 98.84(17) . . ?
O12 P4 Co2 104.82(12) . . ?
O17 P4 Co2 119.80(12) . . ?
O17 P4 O11 108.52(17) . . ?
O17 P4 O12 109.89(17) . . ?
O13 P5 Co2 110.27(14) . . ?
O13 P5 O14 99.41(19) . . ?
O14 P5 Co2 106.26(13) . . ?
O18 P5 Co2 120.52(13) . . ?
O18 P5 O13 109.14(17) . . ?
O18 P5 O14 109.13(18) . . ?
O15 P6 Co2 110.81(13) . . ?
O16 P6 Co2 105.87(13) . . ?
O16 P6 O15 100.67(18) . . ?
O19 P6 Co2 119.48(12) . . ?
O19 P6 O15 108.55(16) . . ?
O19 P6 O16 109.80(17) . . ?
O21 P7 Co3 112.15(15) . . ?
O22 P7 Co3 107.03(14) . . ?
O22 P7 O21 97.11(18) . . ?
O27 P7 Co3 119.11(14) . . ?
O27 P7 O21 109.0(2) . . ?
O27 P7 O22 110.17(19) . . ?
O23 P8 Co3 112.82(14) . . ?
O24 P8 Co3 106.64(15) . . ?
O24 P8 O23 99.6(2) . . ?
O28 P8 Co3 119.41(14) . . ?
O28 P8 O23 108.04(18) . . ?
O28 P8 O24 108.43(19) . . ?
O25 P9 Co3 109.39(15) . . ?
O26 P9 Co3 106.81(14) . . ?
O26 P9 O25 99.9(2) . . ?
O29 P9 Co3 122.01(13) . . ?
O29 P9 O25 107.61(19) . . ?
O29 P9 O26 108.9(2) . . ?
C11 O1 P1 121.1(3) . . ?
C13 O2 P1 119.7(3) . . ?
C15 O3 P2 120.4(3) . . ?
C17 O4 P2 119.2(3) . . ?
C19 O5 P3 119.7(3) . . ?
C21 O6 P3 116.5(3) . . ?
P1 O7 Ce1 136.88(16) . . ?
P2 O8 Ce1 136.16(16) . . ?
P3 O9 Ce1 141.48(16) . . ?
C23 O10 Ce1 135.4(3) . . ?
C31 O11 P4 120.4(3) . . ?
C33 O12 P4 119.3(3) . . ?
C35 O13 P5 122.3(3) . . ?
C37 O14 P5 117.9(3) . . ?
C39 O15 P6 120.8(3) . . ?
C41 O16 P6 119.4(3) . . ?
P4 O17 Ce1 137.79(16) . . ?
P5 O18 Ce1 138.41(17) . . ?
P6 O19 Ce1 137.63(17) . . ?
C61 O21 P7 122.6(3) . . ?
C63 O22 P7 119.2(3) . . ?
C65 O23 P8 121.5(3) . . ?
C67 O24 P8 120.7(4) . . ?
C69 O25 P9 123.0(3) . . ?
C71 O26 P9 117.0(3) . . ?
P7 O27 Ru1 130.2(2) . . ?
P8 O28 Ru1 129.20(19) . . ?
P9 O29 Ru1 127.60(19) . . ?
C23 N1 Ru1 138.4(3) . . ?
C2 C1 Co1 70.6(2) . . ?
C2 C1 C5 108.1(4) . . ?
C5 C1 Co1 70.2(2) . . ?
C1 C2 Co1 70.4(2) . . ?
C1 C2 C3 108.5(4) . . ?
C3 C2 Co1 69.2(2) . . ?
C2 C3 Co1 70.9(2) . . ?
C4 C3 Co1 70.5(2) . . ?
C4 C3 C2 107.9(4) . . ?
C3 C4 Co1 69.7(2) . . ?
C3 C4 C5 107.6(4) . . ?
C5 C4 Co1 70.4(2) . . ?
C1 C5 Co1 70.1(2) . . ?
C1 C5 C4 107.8(4) . . ?
C4 C5 Co1 69.7(2) . . ?
C7 C6 Co2 70.5(3) . . ?
C10 C6 Co2 70.1(3) . . ?
C10 C6 C7 107.0(5) . . ?
C6 C7 Co2 69.8(3) . . ?
C8 C7 Co2 71.0(3) . . ?
C8 C7 C6 109.2(5) . . ?
C7 C8 Co2 70.2(3) . . ?
C7 C8 C9 107.5(5) . . ?
C9 C8 Co2 68.8(3) . . ?
C8 C9 Co2 71.5(3) . . ?
C10 C9 Co2 70.8(3) . . ?
C10 C9 C8 108.3(5) . . ?
C6 C10 Co2 70.2(3) . . ?
C9 C10 Co2 69.5(3) . . ?
C9 C10 C6 108.0(5) . . ?
O1 C11 C12 110.8(4) . . ?
O2 C13 C14 109.9(4) . . ?
O3 C15 C16 109.8(4) . . ?
O4 C17 C18 107.1(4) . . ?
O5 C19 C20 108.7(4) . . ?
O6 C21 C22 109.6(4) . . ?
O10 C23 N1 120.4(4) . . ?
O10 C23 C24 119.0(4) . . ?
N1 C23 C24 120.6(4) . . ?
O11 C31 C32 111.3(4) . . ?
O12 C33 C34 108.7(4) . . ?
O13 C35 C36 107.0(4) . . ?
O14 C37 C38 108.3(4) . . ?
O15 C39 C40 109.3(4) . . ?
O16 C41 C42 108.3(4) . . ?
C52 C51 Co3 70.1(3) . . ?
C55 C51 Co3 70.4(4) . . ?
C55 C51 C52 107.4(6) . . ?
C51 C52 Co3 69.9(3) . . ?
C53 C52 Co3 70.7(3) . . ?
C53 C52 C51 108.6(6) . . ?
C52 C53 Co3 70.0(3) . . ?
C52 C53 C54 108.3(5) . . ?
C54 C53 Co3 70.0(3) . . ?
C53 C54 Co3 70.0(3) . . ?
C55 C54 Co3 69.9(3) . . ?
C55 C54 C53 106.9(6) . . ?
C51 C55 Co3 70.0(3) . . ?
C51 C55 C54 108.9(6) . . ?
C54 C55 Co3 70.4(3) . . ?
O21 C61 C62 106.5(4) . . ?
O22 C63 C64 107.1(4) . . ?
O23 C65 C66 109.6(4) . . ?
O24 C67 C68 108.9(5) . . ?
O25 C69 C70 107.7(5) . . ?
O26 C71 C72 107.8(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 O10 C23 N1 175.0(3) . . . . ?
Ce1 O10 C23 C24 -5.2(6) . . . . ?
Ru1 N1 C23 O10 -175.2(3) . . . . ?
Ru1 N1 C23 C24 4.9(7) . . . . ?
Co1 P1 O1 C11 -108.2(3) . . . . ?
Co1 P1 O2 C13 177.3(4) . . . . ?
Co1 P1 O7 Ce1 31.6(3) . . . . ?
Co1 P2 O3 C15 -113.2(4) . . . . ?
Co1 P2 O4 C17 174.2(3) . . . . ?
Co1 P2 O8 Ce1 16.5(3) . . . . ?
Co1 P3 O5 C19 -99.2(3) . . . . ?
Co1 P3 O6 C21 171.2(3) . . . . ?
Co1 P3 O9 Ce1 -6.9(3) . . . . ?
Co1 C1 C2 C3 -58.9(3) . . . . ?
Co1 C1 C5 C4 59.7(3) . . . . ?
Co1 C2 C3 C4 -61.2(3) . . . . ?
Co1 C3 C4 C5 -60.5(3) . . . . ?
Co1 C4 C5 C1 -60.0(3) . . . . ?
Co2 P4 O11 C31 -98.0(3) . . . . ?
Co2 P4 O12 C33 -177.3(3) . . . . ?
Co2 P4 O17 Ce1 24.4(3) . . . . ?
Co2 P5 O13 C35 -105.0(4) . . . . ?
Co2 P5 O14 C37 172.9(4) . . . . ?
Co2 P5 O18 Ce1 14.9(3) . . . . ?
Co2 P6 O15 C39 -114.8(3) . . . . ?
Co2 P6 O16 C41 -175.5(3) . . . . ?
Co2 P6 O19 Ce1 22.1(3) . . . . ?
Co2 C6 C7 C8 -60.3(3) . . . . ?
Co2 C6 C10 C9 59.5(3) . . . . ?
Co2 C7 C8 C9 -58.9(3) . . . . ?
Co2 C8 C9 C10 -61.5(3) . . . . ?
Co2 C9 C10 C6 -59.9(3) . . . . ?
Co3 P7 O21 C61 -86.3(4) . . . . ?
Co3 P7 O22 C63 178.3(3) . . . . ?
Co3 P7 O27 Ru1 -12.1(3) . . . . ?
Co3 P8 O23 C65 -107.0(3) . . . . ?
Co3 P8 O24 C67 -175.4(4) . . . . ?
Co3 P8 O28 Ru1 15.0(3) . . . . ?
Co3 P9 O25 C69 -110.2(5) . . . . ?
Co3 P9 O26 C71 -170.6(4) . . . . ?
Co3 P9 O29 Ru1 6.4(3) . . . . ?
Co3 C51 C52 C53 -60.4(4) . . . . ?
Co3 C51 C55 C54 59.9(4) . . . . ?
Co3 C52 C53 C54 -59.8(4) . . . . ?
Co3 C53 C54 C55 -60.4(4) . . . . ?
Co3 C54 C55 C51 -59.6(4) . . . . ?
P1 O1 C11 C12 -89.3(4) . . . . ?
P1 O2 C13 C14 167.6(4) . . . . ?
P2 O3 C15 C16 171.9(4) . . . . ?
P2 O4 C17 C18 -175.9(3) . . . . ?
P3 O5 C19 C20 160.6(3) . . . . ?
P3 O6 C21 C22 169.1(4) . . . . ?
P4 O11 C31 C32 -92.2(4) . . . . ?
P4 O12 C33 C34 127.6(4) . . . . ?
P5 O13 C35 C36 -133.7(4) . . . . ?
P5 O14 C37 C38 162.2(4) . . . . ?
P6 O15 C39 C40 162.0(3) . . . . ?
P6 O16 C41 C42 141.3(4) . . . . ?
P7 O21 C61 C62 164.8(4) . . . . ?
P7 O22 C63 C64 167.8(3) . . . . ?
P8 O23 C65 C66 -105.9(4) . . . . ?
P8 O24 C67 C68 148.4(5) . . . . ?
P9 O25 C69 C70 162.4(7) . . . . ?
P9 O26 C71 C72 -173.7(5) . . . . ?
O1 P1 O2 C13 -65.3(4) . . . . ?
O1 P1 O7 Ce1 -99.1(2) . . . . ?
O2 P1 O1 C11 140.6(3) . . . . ?
O2 P1 O7 Ce1 153.0(2) . . . . ?
O3 P2 O4 C17 -72.5(3) . . . . ?
O3 P2 O8 Ce1 -111.3(2) . . . . ?
O4 P2 O3 C15 136.5(4) . . . . ?
O4 P2 O8 Ce1 140.4(2) . . . . ?
O5 P3 O6 C21 -72.5(3) . . . . ?
O5 P3 O9 Ce1 -135.3(3) . . . . ?
O6 P3 O5 C19 147.3(3) . . . . ?
O6 P3 O9 Ce1 117.3(3) . . . . ?
O7 P1 O1 C11 25.7(3) . . . . ?
O7 P1 O2 C13 47.7(4) . . . . ?
O8 P2 O3 C15 21.8(4) . . . . ?
O8 P2 O4 C17 40.9(4) . . . . ?
O9 P3 O5 C19 33.1(3) . . . . ?
O9 P3 O6 C21 40.9(3) . . . . ?
O11 P4 O12 C33 -60.7(4) . . . . ?
O11 P4 O17 Ce1 -107.1(3) . . . . ?
O12 P4 O11 C31 151.7(3) . . . . ?
O12 P4 O17 Ce1 145.8(2) . . . . ?
O13 P5 O14 C37 -72.6(4) . . . . ?
O13 P5 O18 Ce1 -114.1(3) . . . . ?
O14 P5 O13 C35 143.7(4) . . . . ?
O14 P5 O18 Ce1 138.2(2) . . . . ?
O15 P6 O16 C41 -60.1(4) . . . . ?
O15 P6 O19 Ce1 -106.3(2) . . . . ?
O16 P6 O15 C39 133.5(4) . . . . ?
O16 P6 O19 Ce1 144.6(2) . . . . ?
O17 P4 O11 C31 37.2(3) . . . . ?
O17 P4 O12 C33 52.8(4) . . . . ?
O18 P5 O13 C35 29.5(4) . . . . ?
O18 P5 O14 C37 41.5(4) . . . . ?
O19 P6 O15 C39 18.2(4) . . . . ?
O19 P6 O16 C41 54.2(4) . . . . ?
O21 P7 O22 C63 -65.9(4) . . . . ?
O21 P7 O27 Ru1 -142.5(2) . . . . ?
O22 P7 O21 C61 162.1(4) . . . . ?
O22 P7 O27 Ru1 112.0(3) . . . . ?
O23 P8 O24 C67 -58.0(5) . . . . ?
O23 P8 O28 Ru1 -115.7(2) . . . . ?
O24 P8 O23 C65 140.2(4) . . . . ?
O24 P8 O28 Ru1 137.3(2) . . . . ?
O25 P9 O26 C71 -56.8(5) . . . . ?
O25 P9 O29 Ru1 -121.1(2) . . . . ?
O26 P9 O25 C69 138.0(5) . . . . ?
O26 P9 O29 Ru1 131.5(2) . . . . ?
O27 P7 O21 C61 47.8(5) . . . . ?
O27 P7 O22 C63 47.4(4) . . . . ?
O28 P8 O23 C65 27.2(4) . . . . ?
O28 P8 O24 C67 54.8(5) . . . . ?
O29 P9 O25 C69 24.3(5) . . . . ?
O29 P9 O26 C71 55.8(5) . . . . ?
C1 C2 C3 Co1 59.6(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C2 C1 C5 Co1 -60.7(3) . . . . ?
C2 C1 C5 C4 -0.9(4) . . . . ?
C2 C3 C4 Co1 61.4(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 Co1 60.0(3) . . . . ?
C3 C4 C5 C1 0.0(4) . . . . ?
C5 C1 C2 Co1 60.4(3) . . . . ?
C5 C1 C2 C3 1.5(5) . . . . ?
C6 C7 C8 Co2 59.5(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C6 C10 Co2 -61.2(3) . . . . ?
C7 C6 C10 C9 -1.7(5) . . . . ?
C7 C8 C9 Co2 59.8(3) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 Co2 62.0(3) . . . . ?
C8 C9 C10 C6 2.2(5) . . . . ?
C10 C6 C7 Co2 60.9(3) . . . . ?
C10 C6 C7 C8 0.7(5) . . . . ?
C51 C52 C53 Co3 59.9(4) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C51 C55 Co3 -60.7(4) . . . . ?
C52 C51 C55 C54 -0.8(6) . . . . ?
C52 C53 C54 Co3 59.8(4) . . . . ?
C52 C53 C54 C55 -0.6(6) . . . . ?
C53 C54 C55 Co3 60.5(4) . . . . ?
C53 C54 C55 C51 0.9(6) . . . . ?
C55 C51 C52 Co3 60.9(4) . . . . ?
C55 C51 C52 C53 0.4(6) . . . . ?

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

data_hong18cult
_database_code_depnum_ccdc_archive 'CCDC 1915522'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H78 Ce Co2 N O22 P6 Ru'
_chemical_formula_sum            'C46 H78 Ce Co2 N O22 P6 Ru'
_chemical_formula_weight         1541.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.9360(3)
_cell_length_b                   13.2047(2)
_cell_length_c                   40.2851(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.4905(16)
_cell_angle_gamma                90
_cell_volume                     12178.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8673
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.1710
_cell_measurement_theta_min      3.8560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            33582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         3.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 112.25   0.75    4.00    --  110.57-111.00  90.00  107
  2  ω   -117.00  -7.50   0.75    2.00    --  -40.20 -77.00 120.00  146
  3  ω    -65.00  29.50   0.75    2.00    --  -40.20  37.00 -90.00  126
  4  ω     31.00  97.75   0.75    2.00    --   40.20-125.00 -30.00   89
  5  ω    -34.00  70.25   0.75    2.00    --   40.20 -57.00 -30.00  139
  6  ω     32.00 144.50   0.75    4.00    --  110.57 -77.00 120.00  150
  7  ω     80.00 174.50   0.75    4.00    --  110.57  61.00-120.00  126
  8  ω     36.00 141.00   0.75    4.00    --  110.57 -30.00-150.00  140
  9  ω     61.00 133.75   0.75    4.00    --  110.57 -45.00 -90.00   97
 10  ω     45.00 112.50   0.75    4.00    --  110.57-111.00 -30.00   90
 11  ω     34.00 166.75   0.75    4.00    --  110.57 -15.00  60.00  177
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0656713000
_diffrn_orient_matrix_UB_12      0.0247788000
_diffrn_orient_matrix_UB_13      0.0005067000
_diffrn_orient_matrix_UB_21      -0.0101028000
_diffrn_orient_matrix_UB_22      -0.0437632000
_diffrn_orient_matrix_UB_23      -0.0353098000
_diffrn_orient_matrix_UB_31      -0.0112222000
_diffrn_orient_matrix_UB_32      -0.1051660000
_diffrn_orient_matrix_UB_33      0.0148082000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9065
_reflns_number_total             10936
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
# end Validation Reply Form
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.152
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.016
_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)+(0.0600P)²+119.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.003
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.003
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.003
Uanis(C16A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.003
3. Others
 Fixed Sof: H15A(0.75) H15B(0.75) H15C(0.25) H15D(0.25) C16(0.75) H16A(0.75)
 H16B(0.75) H16C(0.75) C16A(0.25) H16D(0.25) H16E(0.25) H16F(0.25) C35(0.5)
 H35A(0.5) H35B(0.5) C35A(0.5) H35C(0.5) H35D(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C36A(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C15(H15C,H15D), C17(H17A,
 H17B), C19(H19A,H19B), C21(H21A,H21B), C31(H31A,H31B), C33(H33A,H33B),
 C35(H35A,H35B), C35A(H35C,H35D), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C53(H53), C54(H54), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65),
  C66(H66)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C16A(H16D,H16E,
 H16F), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.37119(2) 0.30877(3) 0.37247(2) 0.02406(11) Uani 1 1 d . . . . .
Ru1 Ru 0.27969(2) 0.07936(4) 0.35876(2) 0.03056(14) Uani 1 1 d . . . . .
Co1 Co 0.26972(4) 0.56682(8) 0.32852(3) 0.0285(2) Uani 1 1 d . . . . .
Co2 Co 0.54387(4) 0.23165(8) 0.42228(3) 0.0268(2) Uani 1 1 d . . . . .
P1 P 0.33494(7) 0.48359(13) 0.30259(4) 0.0283(4) Uani 1 1 d . . . . .
P2 P 0.32855(8) 0.57619(13) 0.37279(5) 0.0340(4) Uani 1 1 d . . . . .
P3 P 0.23043(7) 0.42859(12) 0.34514(4) 0.0261(3) Uani 1 1 d . . . . .
P4 P 0.53141(7) 0.34160(13) 0.38286(4) 0.0288(4) Uani 1 1 d . . . . .
P5 P 0.48865(7) 0.12122(13) 0.39563(4) 0.0275(4) Uani 1 1 d . . . . .
P6 P 0.46986(7) 0.28798(14) 0.44801(4) 0.0299(4) Uani 1 1 d . . . . .
O1 O 0.3010(2) 0.4394(4) 0.26960(12) 0.0337(11) Uani 1 1 d . . . . .
O2 O 0.3798(2) 0.5591(4) 0.28580(13) 0.0373(12) Uani 1 1 d . . . . .
O3 O 0.3807(2) 0.6473(4) 0.36192(15) 0.0491(15) Uani 1 1 d . . . . .
O4 O 0.3045(3) 0.6464(4) 0.40114(15) 0.0519(15) Uani 1 1 d . . . . .
O5 O 0.1876(2) 0.4604(4) 0.37363(12) 0.0321(10) Uani 1 1 d . . . . .
O6 O 0.18256(19) 0.3841(4) 0.31823(12) 0.0310(10) Uani 1 1 d . . . . .
O7 O 0.37043(18) 0.4012(3) 0.32035(12) 0.0287(10) Uani 1 1 d . . . . .
O8 O 0.3527(2) 0.4819(3) 0.38942(12) 0.0327(11) Uani 1 1 d . . . . .
O9 O 0.26861(19) 0.3419(3) 0.35726(12) 0.0273(10) Uani 1 1 d . . . . .
O10 O 0.3324(2) 0.1654(3) 0.33326(12) 0.0294(10) Uani 1 1 d . . . . .
O11 O 0.5667(2) 0.4404(3) 0.39551(13) 0.0335(11) Uani 1 1 d . . . . .
O12 O 0.5680(2) 0.3121(4) 0.35129(12) 0.0364(11) Uani 1 1 d . . . . .
O13 O 0.5288(2) 0.0601(4) 0.37112(13) 0.0348(11) Uani 1 1 d . . . . .
O14 O 0.4700(2) 0.0310(4) 0.41963(13) 0.0354(11) Uani 1 1 d . . . . .
O15 O 0.4652(2) 0.2137(4) 0.47920(13) 0.0402(12) Uani 1 1 d . . . . .
O16 O 0.4859(2) 0.3921(4) 0.46709(13) 0.0398(12) Uani 1 1 d . . . . .
O17 O 0.47083(19) 0.3707(4) 0.37004(12) 0.0312(11) Uani 1 1 d . . . . .
O18 O 0.43451(18) 0.1588(3) 0.37604(11) 0.0274(10) Uani 1 1 d . . . . .
O19 O 0.4103(2) 0.3001(4) 0.42982(12) 0.0315(10) Uani 1 1 d . . . . .
O20 O 0.3012(2) 0.1683(3) 0.39718(12) 0.0308(10) Uani 1 1 d . . . . .
O21 O 0.2664(2) -0.0194(4) 0.39387(14) 0.0401(12) Uani 1 1 d . . . . .
O22 O 0.3130(2) -0.0301(4) 0.33335(14) 0.0382(12) Uani 1 1 d . . . . .
N1 N 0.2157(3) 0.1061(5) 0.34341(16) 0.0386(14) Uani 1 1 d . . . . .
C1 C 0.2676(4) 0.6824(7) 0.2940(3) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.2979 0.6958 0.2795 0.071 Uiso 1 1 calc R . . . .
C2 C 0.2641(4) 0.7233(6) 0.3246(3) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.2906 0.7701 0.3352 0.061 Uiso 1 1 calc R . . . .
C3 C 0.2135(5) 0.6832(7) 0.3377(2) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.1997 0.6970 0.3590 0.078 Uiso 1 1 calc R . . . .
C4 C 0.1874(4) 0.6189(7) 0.3133(4) 0.072(4) Uani 1 1 d . . . . .
H4 H 0.1522 0.5818 0.3151 0.086 Uiso 1 1 calc R . . . .
C5 C 0.2215(5) 0.6189(7) 0.2868(3) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.2144 0.5815 0.2668 0.082 Uiso 1 1 calc R . . . .
C6 C 0.5914(3) 0.2110(6) 0.46790(19) 0.0388(18) Uani 1 1 d . . . . .
H6 H 0.5759 0.2147 0.4892 0.047 Uiso 1 1 calc R . . . .
C7 C 0.6151(3) 0.2923(6) 0.45037(19) 0.0372(17) Uani 1 1 d . . . . .
H7 H 0.6181 0.3604 0.4579 0.045 Uiso 1 1 calc R . . . .
C8 C 0.6336(3) 0.2553(6) 0.41987(18) 0.0348(16) Uani 1 1 d . . . . .
H8 H 0.6515 0.2937 0.4033 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6207(3) 0.1509(6) 0.4184(2) 0.0387(18) Uani 1 1 d . . . . .
H9 H 0.6281 0.1068 0.4005 0.046 Uiso 1 1 calc R . . . .
C10 C 0.5948(3) 0.1230(6) 0.4480(2) 0.0443(19) Uani 1 1 d . . . . .
H10 H 0.5820 0.0570 0.4536 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3324(3) 0.3822(6) 0.24579(19) 0.0361(16) Uani 1 1 d . . . . .
H11A H 0.3193 0.3107 0.2456 0.043 Uiso 1 1 calc R . . . .
H11B H 0.3748 0.3838 0.2521 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3209(3) 0.4274(6) 0.21205(19) 0.0403(18) Uani 1 1 d . . . . .
H12A H 0.2787 0.4296 0.2066 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.3397 0.3859 0.1956 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.3368 0.4962 0.2119 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.4402(3) 0.5709(8) 0.2978(3) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.4444 0.5515 0.3216 0.070 Uiso 1 1 calc R . . . .
H13B H 0.4649 0.5248 0.2853 0.070 Uiso 1 1 calc R . . . .
C14 C 0.4604(5) 0.6734(9) 0.2942(3) 0.094(5) Uani 1 1 d . . . . .
H14A H 0.4587 0.6915 0.2706 0.141 Uiso 1 1 calc GR . . . .
H14B H 0.5008 0.6788 0.3034 0.141 Uiso 1 1 calc GR . . . .
H14C H 0.4355 0.7195 0.3061 0.141 Uiso 1 1 calc GR . . . .
C15 C 0.4237(4) 0.6893(7) 0.3857(3) 0.058(2) Uani 1 1 d . U . . .
H15A H 0.4631 0.6846 0.3770 0.070 Uiso 0.75 1 calc R . P A 1
H15B H 0.4240 0.6508 0.4068 0.070 Uiso 0.75 1 calc R . P A 1
H15C H 0.4079 0.6828 0.4079 0.070 Uiso 0.25 1 calc R . P B 2
H15D H 0.4585 0.6448 0.3857 0.070 Uiso 0.25 1 calc R . P B 2
C16 C 0.4083(6) 0.8002(9) 0.3918(3) 0.052(3) Uani 0.75 1 d . U P C 1
H16A H 0.4008 0.8347 0.3705 0.078 Uiso 0.75 1 calc GR . P C 1
H16B H 0.4410 0.8333 0.4043 0.078 Uiso 0.75 1 calc GR . P C 1
H16C H 0.3734 0.8036 0.4046 0.078 Uiso 0.75 1 calc GR . P C 1
C16A C 0.4412(18) 0.778(3) 0.3832(10) 0.059(10) Uani 0.25 1 d . U P C 2
H16D H 0.4711 0.7803 0.3669 0.088 Uiso 0.25 1 calc GR . P C 2
H16E H 0.4580 0.8007 0.4048 0.088 Uiso 0.25 1 calc GR . P C 2
H16F H 0.4084 0.8213 0.3759 0.088 Uiso 0.25 1 calc GR . P C 2
C17 C 0.2742(3) 0.6069(6) 0.4285(2) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.2942 0.5455 0.4375 0.055 Uiso 1 1 calc R . . . .
H17B H 0.2337 0.5882 0.4209 0.055 Uiso 1 1 calc R . . . .
C18 C 0.2733(4) 0.6863(7) 0.4547(2) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.3131 0.6975 0.4643 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.2482 0.6642 0.4722 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.2580 0.7496 0.4449 0.092 Uiso 1 1 calc GR . . . .
C19 C 0.1599(3) 0.3805(6) 0.3913(2) 0.0408(18) Uani 1 1 d . . . . .
H19A H 0.1627 0.3159 0.3791 0.049 Uiso 1 1 calc R . . . .
H19B H 0.1180 0.3965 0.3931 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1895(4) 0.3699(7) 0.4258(2) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.2313 0.3574 0.4240 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.1721 0.3130 0.4373 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.1842 0.4324 0.4384 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.1953(3) 0.3070(5) 0.29413(17) 0.0316(15) Uani 1 1 d . . . . .
H21A H 0.2282 0.2641 0.3028 0.038 Uiso 1 1 calc R . . . .
H21B H 0.2062 0.3389 0.2732 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1409(3) 0.2436(6) 0.28797(19) 0.0366(16) Uani 1 1 d . . . . .
H22A H 0.1299 0.2139 0.3090 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.1485 0.1894 0.2722 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.1090 0.2864 0.2787 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.5741(4) 0.5234(6) 0.3728(2) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.5364 0.5403 0.3609 0.061 Uiso 1 1 calc R . . . .
H31B H 0.6023 0.5045 0.3562 0.061 Uiso 1 1 calc R . . . .
C32 C 0.5963(4) 0.6116(6) 0.3926(3) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.5681 0.6295 0.4090 0.087 Uiso 1 1 calc GR . . . .
H32B H 0.6016 0.6693 0.3778 0.087 Uiso 1 1 calc GR . . . .
H32C H 0.6338 0.5942 0.4042 0.087 Uiso 1 1 calc GR . . . .
C33 C 0.5426(4) 0.2606(6) 0.3225(2) 0.047(2) Uani 1 1 d . . . . .
H33A H 0.5103 0.2168 0.3292 0.057 Uiso 1 1 calc R . . . .
H33B H 0.5724 0.2169 0.3130 0.057 Uiso 1 1 calc R . . . .
C34 C 0.5203(4) 0.3327(8) 0.2973(2) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.4864 0.3683 0.3053 0.084 Uiso 1 1 calc GR . . . .
H34B H 0.5086 0.2963 0.2767 0.084 Uiso 1 1 calc GR . . . .
H34C H 0.5508 0.3819 0.2929 0.084 Uiso 1 1 calc GR . . . .
C35 C 0.5033(7) -0.0261(14) 0.3546(4) 0.027(4) Uani 0.5 1 d . U P D 1
H35A H 0.4610 -0.0155 0.3493 0.033 Uiso 0.5 1 calc R . P D 1
H35B H 0.5086 -0.0875 0.3686 0.033 Uiso 0.5 1 calc R . P D 1
C35A C 0.4975(9) -0.0011(15) 0.3431(5) 0.037(5) Uani 0.5 1 d . U P D 2
H35C H 0.4638 -0.0371 0.3519 0.045 Uiso 0.5 1 calc R . P D 2
H35D H 0.4824 0.0454 0.3254 0.045 Uiso 0.5 1 calc R . P D 2
C36 C 0.5375(6) -0.0361(12) 0.3216(4) 0.029(3) Uani 0.5 1 d . U P D 1
H36A H 0.5373 0.0293 0.3101 0.043 Uiso 0.5 1 calc GR . P D 1
H36B H 0.5184 -0.0871 0.3070 0.043 Uiso 0.5 1 calc GR . P D 1
H36C H 0.5779 -0.0567 0.3274 0.043 Uiso 0.5 1 calc GR . P D 1
C36A C 0.5348(11) -0.070(2) 0.3301(7) 0.077(8) Uani 0.5 1 d . U P D 2
H36D H 0.5684 -0.0349 0.3217 0.115 Uiso 0.5 1 calc GR . P D 2
H36E H 0.5141 -0.1072 0.3118 0.115 Uiso 0.5 1 calc GR . P D 2
H36F H 0.5483 -0.1185 0.3474 0.115 Uiso 0.5 1 calc GR . P D 2
C37 C 0.4123(3) 0.0305(6) 0.4324(2) 0.0393(18) Uani 1 1 d . . . . .
H37A H 0.3842 -0.0016 0.4160 0.047 Uiso 1 1 calc R . . . .
H37B H 0.3994 0.1009 0.4361 0.047 Uiso 1 1 calc R . . . .
C38 C 0.4140(4) -0.0278(8) 0.4648(2) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.4271 -0.0972 0.4610 0.090 Uiso 1 1 calc GR . . . .
H38B H 0.3748 -0.0292 0.4732 0.090 Uiso 1 1 calc GR . . . .
H38C H 0.4411 0.0054 0.4811 0.090 Uiso 1 1 calc GR . . . .
C39 C 0.4239(4) 0.2325(8) 0.5044(2) 0.051(2) Uani 1 1 d . . . . .
H39A H 0.3891 0.1889 0.5005 0.061 Uiso 1 1 calc R . . . .
H39B H 0.4111 0.3041 0.5035 0.061 Uiso 1 1 calc R . . . .
C40 C 0.4539(4) 0.2093(8) 0.5380(2) 0.053(2) Uani 1 1 d . . . . .
H40A H 0.4671 0.1387 0.5385 0.080 Uiso 1 1 calc GR . . . .
H40B H 0.4264 0.2199 0.5554 0.080 Uiso 1 1 calc GR . . . .
H40C H 0.4876 0.2542 0.5419 0.080 Uiso 1 1 calc GR . . . .
C41 C 0.4647(3) 0.4894(6) 0.4538(2) 0.0429(19) Uani 1 1 d . . . . .
H41A H 0.4523 0.4821 0.4300 0.052 Uiso 1 1 calc R . . . .
H41B H 0.4964 0.5403 0.4559 0.052 Uiso 1 1 calc R . . . .
C42 C 0.4142(4) 0.5239(7) 0.4726(2) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.3815 0.4770 0.4686 0.087 Uiso 1 1 calc GR . . . .
H42B H 0.4024 0.5919 0.4651 0.087 Uiso 1 1 calc GR . . . .
H42C H 0.4257 0.5255 0.4964 0.087 Uiso 1 1 calc GR . . . .
C51 C 0.3577(3) 0.1104(5) 0.30906(18) 0.0321(15) Uani 1 1 d . . . . .
C52 C 0.3465(3) 0.0068(5) 0.30907(19) 0.0324(16) Uani 1 1 d . . . . .
C53 C 0.3707(3) -0.0558(6) 0.2856(2) 0.0433(19) Uani 1 1 d . . . . .
H53 H 0.3629 -0.1265 0.2852 0.052 Uiso 1 1 calc R . . . .
C54 C 0.4066(3) -0.0119(6) 0.2628(2) 0.0425(19) Uani 1 1 d . . . . .
H54 H 0.4235 -0.0534 0.2466 0.051 Uiso 1 1 calc R . . . .
C55 C 0.4180(3) 0.0908(6) 0.2632(2) 0.0432(19) Uani 1 1 d . . . . .
H55 H 0.4425 0.1192 0.2474 0.052 Uiso 1 1 calc R . . . .
C56 C 0.3938(3) 0.1530(6) 0.28663(18) 0.0345(16) Uani 1 1 d . . . . .
H56 H 0.4019 0.2235 0.2872 0.041 Uiso 1 1 calc R . . . .
C61 C 0.2831(3) 0.1267(6) 0.42611(19) 0.0361(17) Uani 1 1 d . . . . .
C62 C 0.2630(3) 0.0272(6) 0.4237(2) 0.0412(18) Uani 1 1 d . . . . .
C63 C 0.2426(4) -0.0196(6) 0.4513(2) 0.049(2) Uani 1 1 d . . . . .
H63 H 0.2277 -0.0867 0.4498 0.059 Uiso 1 1 calc R . . . .
C64 C 0.2439(4) 0.0320(8) 0.4811(2) 0.056(2) Uani 1 1 d . . . . .
H64 H 0.2295 -0.0003 0.5000 0.067 Uiso 1 1 calc R . . . .
C65 C 0.2655(4) 0.1289(7) 0.4841(2) 0.051(2) Uani 1 1 d . . . . .
H65 H 0.2669 0.1629 0.5050 0.061 Uiso 1 1 calc R . . . .
C66 C 0.2855(3) 0.1769(6) 0.4557(2) 0.0413(18) Uani 1 1 d . . . . .
H66 H 0.3007 0.2438 0.4572 0.050 Uiso 1 1 calc R . . . .


_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 O7 2.428(5) . ?
Ce1 O8 2.430(5) . ?
Ce1 O9 2.434(4) . ?
Ce1 O10 2.588(4) . ?
Ce1 O17 2.435(4) . ?
Ce1 O18 2.455(4) . ?
Ce1 O19 2.430(5) . ?
Ce1 O20 2.683(5) . ?
Ru1 O10 1.990(5) . ?
Ru1 O20 1.981(5) . ?
Ru1 O21 1.962(5) . ?
Ru1 O22 1.954(5) . ?
Ru1 N1 1.598(6) . ?
Co1 P1 2.174(2) . ?
Co1 P2 2.173(2) . ?
Co1 P3 2.1599(19) . ?
Co1 C1 2.064(8) . ?
Co1 C2 2.076(7) . ?
Co1 C3 2.053(8) . ?
Co1 C4 2.066(8) . ?
Co1 C5 2.073(9) . ?
Co2 P4 2.158(2) . ?
Co2 P5 2.172(2) . ?
Co2 P6 2.173(2) . ?
Co2 C6 2.097(7) . ?
Co2 C7 2.090(7) . ?
Co2 C8 2.090(7) . ?
Co2 C9 2.072(7) . ?
Co2 C10 2.087(7) . ?
P1 O1 1.608(5) . ?
P1 O2 1.611(5) . ?
P1 O7 1.512(5) . ?
P2 O3 1.602(6) . ?
P2 O4 1.595(6) . ?
P2 O8 1.504(5) . ?
P3 O5 1.611(5) . ?
P3 O6 1.606(5) . ?
P3 O9 1.505(4) . ?
P4 O11 1.602(5) . ?
P4 O12 1.614(5) . ?
P4 O17 1.503(5) . ?
P5 O13 1.608(5) . ?
P5 O14 1.609(5) . ?
P5 O18 1.514(5) . ?
P6 O15 1.603(5) . ?
P6 O16 1.607(5) . ?
P6 O19 1.519(5) . ?
O1 C11 1.446(9) . ?
O2 C13 1.449(9) . ?
O3 C15 1.443(9) . ?
O4 C17 1.436(10) . ?
O5 C19 1.443(9) . ?
O6 C21 1.448(8) . ?
O10 C51 1.373(9) . ?
O11 C31 1.444(9) . ?
O12 C33 1.435(9) . ?
O13 C35 1.426(18) . ?
O13 C35A 1.530(19) . ?
O14 C37 1.448(8) . ?
O15 C39 1.451(9) . ?
O16 C41 1.463(9) . ?
O20 C61 1.376(9) . ?
O21 C62 1.357(10) . ?
O22 C52 1.371(9) . ?
C1 C2 1.353(14) . ?
C1 C5 1.367(14) . ?
C2 C3 1.406(14) . ?
C3 C4 1.403(15) . ?
C4 C5 1.362(16) . ?
C6 C7 1.411(11) . ?
C6 C10 1.416(12) . ?
C7 C8 1.411(11) . ?
C8 C9 1.410(11) . ?
C9 C10 1.413(12) . ?
C11 C12 1.493(10) . ?
C13 C14 1.440(13) . ?
C15 C16 1.530(15) . ?
C15 C16A 1.24(4) . ?
C17 C18 1.491(12) . ?
C19 C20 1.513(11) . ?
C21 C22 1.511(9) . ?
C31 C32 1.484(12) . ?
C33 C34 1.464(12) . ?
C35 C36 1.59(2) . ?
C35A C36A 1.38(3) . ?
C37 C38 1.514(11) . ?
C39 C40 1.513(11) . ?
C41 C42 1.491(12) . ?
C51 C52 1.391(10) . ?
C51 C56 1.381(10) . ?
C52 C53 1.395(11) . ?
C53 C54 1.400(12) . ?
C54 C55 1.380(11) . ?
C55 C56 1.392(11) . ?
C61 C62 1.394(11) . ?
C61 C66 1.363(11) . ?
C62 C63 1.377(11) . ?
C63 C64 1.378(13) . ?
C64 C65 1.376(13) . ?
C65 C66 1.409(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ce1 O8 77.17(16) . . ?
O7 Ce1 O9 74.70(15) . . ?
O7 Ce1 O10 81.70(15) . . ?
O7 Ce1 O17 75.74(15) . . ?
O7 Ce1 O18 115.42(15) . . ?
O7 Ce1 O19 145.98(15) . . ?
O7 Ce1 O20 134.05(14) . . ?
O8 Ce1 O9 73.73(15) . . ?
O8 Ce1 O10 143.14(14) . . ?
O8 Ce1 O17 82.85(16) . . ?
O8 Ce1 O18 148.75(15) . . ?
O8 Ce1 O20 115.32(16) . . ?
O9 Ce1 O10 71.73(14) . . ?
O9 Ce1 O17 145.56(15) . . ?
O9 Ce1 O18 135.95(14) . . ?
O9 Ce1 O20 68.09(14) . . ?
O10 Ce1 O20 61.95(15) . . ?
O17 Ce1 O10 120.64(16) . . ?
O17 Ce1 O18 73.73(15) . . ?
O17 Ce1 O20 146.20(14) . . ?
O18 Ce1 O10 68.03(14) . . ?
O18 Ce1 O20 77.62(14) . . ?
O19 Ce1 O8 80.67(16) . . ?
O19 Ce1 O9 122.90(16) . . ?
O19 Ce1 O10 129.73(15) . . ?
O19 Ce1 O17 76.17(16) . . ?
O19 Ce1 O18 73.94(15) . . ?
O19 Ce1 O20 79.00(15) . . ?
O20 Ru1 O10 86.24(19) . . ?
O21 Ru1 O10 151.4(2) . . ?
O21 Ru1 O20 82.7(2) . . ?
O22 Ru1 O10 83.3(2) . . ?
O22 Ru1 O20 139.6(2) . . ?
O22 Ru1 O21 88.2(2) . . ?
N1 Ru1 O10 104.3(3) . . ?
N1 Ru1 O20 110.5(3) . . ?
N1 Ru1 O21 104.3(3) . . ?
N1 Ru1 O22 109.9(3) . . ?
P2 Co1 P1 90.69(8) . . ?
P3 Co1 P1 91.95(7) . . ?
P3 Co1 P2 92.51(8) . . ?
C1 Co1 P1 92.2(3) . . ?
C1 Co1 P2 119.9(3) . . ?
C1 Co1 P3 147.2(3) . . ?
C1 Co1 C2 38.2(4) . . ?
C1 Co1 C4 64.6(4) . . ?
C1 Co1 C5 38.6(4) . . ?
C2 Co1 P1 120.5(3) . . ?
C2 Co1 P2 92.2(2) . . ?
C2 Co1 P3 147.1(3) . . ?
C3 Co1 P1 157.3(3) . . ?
C3 Co1 P2 100.1(3) . . ?
C3 Co1 P3 107.4(3) . . ?
C3 Co1 C1 65.1(4) . . ?
C3 Co1 C2 39.8(4) . . ?
C3 Co1 C4 39.8(4) . . ?
C3 Co1 C5 65.6(4) . . ?
C4 Co1 P1 132.0(4) . . ?
C4 Co1 P2 137.3(4) . . ?
C4 Co1 P3 89.0(2) . . ?
C4 Co1 C2 66.1(3) . . ?
C4 Co1 C5 38.4(4) . . ?
C5 Co1 P1 97.3(3) . . ?
C5 Co1 P2 157.0(3) . . ?
C5 Co1 P3 108.6(3) . . ?
C5 Co1 C2 65.2(4) . . ?
P4 Co2 P5 92.34(7) . . ?
P4 Co2 P6 92.77(8) . . ?
P5 Co2 P6 90.95(7) . . ?
C6 Co2 P4 140.4(2) . . ?
C6 Co2 P5 127.0(2) . . ?
C6 Co2 P6 90.3(2) . . ?
C7 Co2 P4 101.8(2) . . ?
C7 Co2 P5 159.7(2) . . ?
C7 Co2 P6 102.6(2) . . ?
C7 Co2 C6 39.4(3) . . ?
C8 Co2 P4 87.2(2) . . ?
C8 Co2 P5 128.6(2) . . ?
C8 Co2 P6 140.4(2) . . ?
C8 Co2 C6 66.4(3) . . ?
C8 Co2 C7 39.5(3) . . ?
C9 Co2 P4 111.5(2) . . ?
C9 Co2 P5 95.2(2) . . ?
C9 Co2 P6 154.7(2) . . ?
C9 Co2 C6 66.4(3) . . ?
C9 Co2 C7 66.3(3) . . ?
C9 Co2 C8 39.6(3) . . ?
C9 Co2 C10 39.7(3) . . ?
C10 Co2 P4 150.9(3) . . ?
C10 Co2 P5 94.4(2) . . ?
C10 Co2 P6 115.3(3) . . ?
C10 Co2 C6 39.6(3) . . ?
C10 Co2 C7 66.3(3) . . ?
C10 Co2 C8 66.6(3) . . ?
O1 P1 Co1 105.53(19) . . ?
O1 P1 O2 99.6(3) . . ?
O2 P1 Co1 111.4(2) . . ?
O7 P1 Co1 120.2(2) . . ?
O7 P1 O1 110.5(3) . . ?
O7 P1 O2 107.8(3) . . ?
O3 P2 Co1 104.2(2) . . ?
O4 P2 Co1 113.3(2) . . ?
O4 P2 O3 98.7(3) . . ?
O8 P2 Co1 120.8(2) . . ?
O8 P2 O3 110.3(3) . . ?
O8 P2 O4 107.2(3) . . ?
O5 P3 Co1 106.52(19) . . ?
O6 P3 Co1 112.4(2) . . ?
O6 P3 O5 98.9(3) . . ?
O9 P3 Co1 119.87(19) . . ?
O9 P3 O5 109.6(3) . . ?
O9 P3 O6 107.5(3) . . ?
O11 P4 Co2 105.8(2) . . ?
O11 P4 O12 99.8(3) . . ?
O12 P4 Co2 111.4(2) . . ?
O17 P4 Co2 120.2(2) . . ?
O17 P4 O11 109.9(3) . . ?
O17 P4 O12 107.8(3) . . ?
O13 P5 Co2 107.55(19) . . ?
O13 P5 O14 100.4(3) . . ?
O14 P5 Co2 111.6(2) . . ?
O18 P5 Co2 118.2(2) . . ?
O18 P5 O13 109.1(3) . . ?
O18 P5 O14 108.4(3) . . ?
O15 P6 Co2 104.8(2) . . ?
O15 P6 O16 100.0(3) . . ?
O16 P6 Co2 111.0(2) . . ?
O19 P6 Co2 120.8(2) . . ?
O19 P6 O15 110.0(3) . . ?
O19 P6 O16 108.3(3) . . ?
C11 O1 P1 120.2(4) . . ?
C13 O2 P1 123.3(5) . . ?
C15 O3 P2 122.4(6) . . ?
C17 O4 P2 122.9(5) . . ?
C19 O5 P3 117.9(5) . . ?
C21 O6 P3 123.5(4) . . ?
P1 O7 Ce1 138.3(3) . . ?
P2 O8 Ce1 136.0(3) . . ?
P3 O9 Ce1 138.8(3) . . ?
Ru1 O10 Ce1 107.4(2) . . ?
C51 O10 Ce1 132.5(4) . . ?
C51 O10 Ru1 111.1(4) . . ?
C31 O11 P4 119.6(5) . . ?
C33 O12 P4 123.0(5) . . ?
C35 O13 P5 116.9(7) . . ?
C35A O13 P5 117.2(9) . . ?
C37 O14 P5 119.9(4) . . ?
C39 O15 P6 121.4(5) . . ?
C41 O16 P6 121.0(4) . . ?
P4 O17 Ce1 138.7(3) . . ?
P5 O18 Ce1 139.3(3) . . ?
P6 O19 Ce1 137.1(3) . . ?
Ru1 O20 Ce1 104.25(19) . . ?
C61 O20 Ce1 144.0(4) . . ?
C61 O20 Ru1 110.6(4) . . ?
C62 O21 Ru1 110.9(5) . . ?
C52 O22 Ru1 111.4(4) . . ?
C2 C1 Co1 71.4(5) . . ?
C2 C1 C5 110.4(9) . . ?
C5 C1 Co1 71.0(5) . . ?
C1 C2 Co1 70.4(5) . . ?
C1 C2 C3 106.7(8) . . ?
C3 C2 Co1 69.2(4) . . ?
C2 C3 Co1 71.0(5) . . ?
C4 C3 Co1 70.6(5) . . ?
C4 C3 C2 107.0(9) . . ?
C3 C4 Co1 69.6(5) . . ?
C5 C4 Co1 71.0(5) . . ?
C5 C4 C3 107.9(8) . . ?
C1 C5 Co1 70.4(5) . . ?
C4 C5 Co1 70.5(6) . . ?
C4 C5 C1 108.0(9) . . ?
C7 C6 Co2 70.0(4) . . ?
C7 C6 C10 107.8(7) . . ?
C10 C6 Co2 69.8(4) . . ?
C6 C7 Co2 70.6(4) . . ?
C8 C7 Co2 70.3(4) . . ?
C8 C7 C6 108.6(7) . . ?
C7 C8 Co2 70.3(4) . . ?
C9 C8 Co2 69.5(4) . . ?
C9 C8 C7 107.5(7) . . ?
C8 C9 Co2 70.8(4) . . ?
C8 C9 C10 108.6(7) . . ?
C10 C9 Co2 70.7(4) . . ?
C6 C10 Co2 70.6(4) . . ?
C9 C10 Co2 69.6(4) . . ?
C9 C10 C6 107.6(7) . . ?
O1 C11 C12 109.2(6) . . ?
C14 C13 O2 112.0(8) . . ?
O3 C15 C16 108.6(8) . . ?
C16A C15 O3 121(2) . . ?
O4 C17 C18 108.5(7) . . ?
O5 C19 C20 109.5(6) . . ?
O6 C21 C22 107.5(6) . . ?
O11 C31 C32 107.7(7) . . ?
O12 C33 C34 111.2(7) . . ?
O13 C35 C36 104.2(12) . . ?
C36A C35A O13 111.0(17) . . ?
O14 C37 C38 109.4(6) . . ?
O15 C39 C40 108.1(7) . . ?
O16 C41 C42 109.6(7) . . ?
O10 C51 C52 115.7(6) . . ?
O10 C51 C56 123.0(6) . . ?
C56 C51 C52 121.2(7) . . ?
O22 C52 C51 117.5(6) . . ?
O22 C52 C53 122.3(6) . . ?
C51 C52 C53 120.1(7) . . ?
C52 C53 C54 118.3(7) . . ?
C55 C54 C53 121.1(8) . . ?
C54 C55 C56 120.3(8) . . ?
C51 C56 C55 118.9(7) . . ?
O20 C61 C62 115.7(7) . . ?
C66 C61 O20 123.3(7) . . ?
C66 C61 C62 121.0(7) . . ?
O21 C62 C61 116.9(7) . . ?
O21 C62 C63 123.5(8) . . ?
C63 C62 C61 119.6(8) . . ?
C62 C63 C64 119.3(8) . . ?
C65 C64 C63 121.8(8) . . ?
C64 C65 C66 118.6(9) . . ?
C61 C66 C65 119.7(8) . . ?

_olex2_date_sample_data_collection 2018-04-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.734
# start Validation Reply Form
_vrf_PLAT971_hong18cult          
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Ce1             3.26 eA-3  
RESPONSE: The big residual electron densities around the heavy atoms are 
due to the absorption problem which is general be seen when Cu-Ka was used.
;
####################################################################### 
# 
# 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_hong13cult
_database_code_depnum_ccdc_archive 'CCDC 1915523'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y. Sung'
;The Hong Kong University of Science and Technology
Hong Kong
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2019-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 O6 Re, C34 H69 Ce Co2 O20 P6'
_chemical_formula_sum            'C46 H82 Ce Co2 O26 P6 Re'
_chemical_formula_weight         1681.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re Co Ce O15 P3 C29 H45 Cl2'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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                   11.86004(14)
_cell_length_b                   22.5385(3)
_cell_length_c                   24.0165(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3323(10)
_cell_angle_gamma                90
_cell_volume                     6334.81(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4800
_cell_measurement_theta_min      3.9150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35347
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         3.730
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 108.00   1.00    3.00    --  110.57 -94.00   0.00   77
  2  ω    -70.00  33.00   1.00    2.00    --  -40.57  57.00-120.00  103
  3  ω    -70.00  33.00   1.00    2.00    --  -40.57  77.00  90.00  103
  4  ω    -68.00  35.00   1.00    2.00    --  -40.57  77.00 -30.00  103
  5  ω     43.00 141.00   1.00    3.00    --  110.57 -30.00 -60.00   98
  6  ω     80.00 177.00   1.00    3.00    --  110.57  30.00-180.00   97
  7  ω    100.00 178.00   1.00    3.00    --  110.57 111.00  60.00   78
  8  ω     89.00 170.00   1.00    3.00    --  110.57  45.00 120.00   81
  9  ω     43.00 115.00   1.00    3.00    --  110.57-111.00 -90.00   72
 10  ω     32.00 134.00   1.00    3.00    --  110.57 -77.00  90.00  102
 11  ω     39.00 141.00   1.00    3.00    --  110.57 -30.00 120.00  102
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443684000
_diffrn_orient_matrix_UB_12      0.0627248000
_diffrn_orient_matrix_UB_13      -0.0100458000
_diffrn_orient_matrix_UB_21      -0.0474326000
_diffrn_orient_matrix_UB_22      -0.0056148000
_diffrn_orient_matrix_UB_23      -0.0634569000
_diffrn_orient_matrix_UB_31      -0.1144175000
_diffrn_orient_matrix_UB_32      0.0265007000
_diffrn_orient_matrix_UB_33      0.0102925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9814
_reflns_number_total             11375
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11375
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.037
_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)+(0.0480P)²+8.0360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C40A-C39 \\sim C40-C39
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(P5A) \\sim Ueq, Uanis(P4A) \\sim Ueq, Uanis(P6A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.003
Uanis(C11A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.003
Uanis(O18A) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O19A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.002
Uanis(O12A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
Uanis(O16A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 P4A, O12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P5A, O14A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: P4(0.8) P4A(0.2) P5(0.8) P5A(0.2) P6(0.8) P6A(0.2) O11(0.8)
 O12A(0.2) O13(0.8) O14A(0.2) O15(0.8) O16A(0.2) O17(0.8) O17A(0.2) O18(0.8)
 O18A(0.2) O19(0.8) O19A(0.2) C11(0.5) H11A(0.5) H11B(0.5) C11A(0.5) H11C(0.5)
 H11D(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C12A(0.5) H12D(0.5) H12E(0.5)
 H12F(0.5) C40(0.58) C40A(0.42)
6.a Rotating group:
 O10(H10A,H10B), O20(H20A,H20B)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11A(H11C,H11D), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,
 H17B), C19(H19A,H19B), C21(H21A,H21B), C31(H31A,H31B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B), C41(H41A,H41B)
6.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C54(H54), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65),
 C66(H66), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8),
 C9(H9), C10(H10)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20C,H20D,H20E), C22(H22A,H22B,H22C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Re1 Re 0.67125(2) 0.19184(2) 0.27047(2) 0.03173(7) Uani 1 1 d . . . . .
O21 O 0.7857(4) 0.1558(2) 0.24968(16) 0.0486(10) Uani 1 1 d . . . . .
O22 O 0.6440(4) 0.24608(18) 0.21990(16) 0.0515(11) Uani 1 1 d . . . . .
O23 O 0.6969(3) 0.14884(15) 0.34629(14) 0.0319(8) Uani 1 1 d . . . . .
O24 O 0.7353(3) 0.25332(15) 0.32232(14) 0.0344(8) Uani 1 1 d . . . . .
O25 O 0.5142(3) 0.20850(18) 0.29219(18) 0.0431(9) Uani 1 1 d . . . . .
O26 O 0.5827(4) 0.12064(17) 0.24381(16) 0.0436(10) Uani 1 1 d . . . . .
C51 C 0.7364(4) 0.1816(2) 0.3912(2) 0.0275(10) Uani 1 1 d . . . . .
C52 C 0.7590(4) 0.2408(2) 0.3785(2) 0.0302(11) Uani 1 1 d . . . . .
C53 C 0.8017(5) 0.2800(3) 0.4196(2) 0.0375(12) Uani 1 1 d . . . . .
H53 H 0.8172 0.3199 0.4105 0.045 Uiso 1 1 calc R . . . .
C54 C 0.8222(5) 0.2606(3) 0.4756(2) 0.0388(13) Uani 1 1 d . . . . .
H54 H 0.8513 0.2875 0.5049 0.047 Uiso 1 1 calc R . . . .
C55 C 0.8001(4) 0.2023(3) 0.4886(2) 0.0359(12) Uani 1 1 d . . . . .
H55 H 0.8152 0.1894 0.5268 0.043 Uiso 1 1 calc R . . . .
C56 C 0.7562(4) 0.1624(3) 0.4466(2) 0.0330(11) Uani 1 1 d . . . . .
H56 H 0.7401 0.1226 0.4557 0.040 Uiso 1 1 calc R . . . .
C61 C 0.4417(5) 0.1633(3) 0.2875(3) 0.0467(15) Uani 1 1 d . . . . .
C62 C 0.4768(5) 0.1148(3) 0.2610(3) 0.0490(16) Uani 1 1 d . . . . .
C63 C 0.4125(6) 0.0633(3) 0.2522(3) 0.0589(18) Uani 1 1 d . . . . .
H63 H 0.4384 0.0301 0.2333 0.071 Uiso 1 1 calc R . . . .
C64 C 0.3083(6) 0.0620(3) 0.2719(3) 0.0564(17) Uani 1 1 d . . . . .
H64 H 0.2633 0.0270 0.2678 0.068 Uiso 1 1 calc R . . . .
C65 C 0.2699(7) 0.1113(4) 0.2976(4) 0.075(2) Uani 1 1 d . . . . .
H65 H 0.1979 0.1103 0.3101 0.090 Uiso 1 1 calc R . . . .
C66 C 0.3363(6) 0.1625(3) 0.3051(4) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.3095 0.1966 0.3221 0.079 Uiso 1 1 calc R . . . .
Ce1 Ce 0.26842(2) 0.39649(2) 0.25465(2) 0.02041(7) Uani 1 1 d . . . . .
Co1 Co 0.19055(6) 0.37487(3) 0.06945(3) 0.01972(15) Uani 1 1 d . . . . .
Co2 Co 0.18277(6) 0.40379(3) 0.42740(3) 0.01886(15) Uani 1 1 d . . . . .
P1 P 0.20148(11) 0.30166(5) 0.12848(5) 0.0254(2) Uani 1 1 d . . . . .
P2 P 0.34668(10) 0.41387(6) 0.11394(5) 0.0267(3) Uani 1 1 d . . . . .
P3 P 0.08245(10) 0.42261(6) 0.11757(5) 0.0270(3) Uani 1 1 d . . . . .
P4 P 0.07452(12) 0.43952(7) 0.35350(6) 0.0229(3) Uani 0.8 1 d . . P A 1
P4A P 0.1712(6) 0.4773(3) 0.3710(3) 0.0315(13) Uani 0.2 1 d . U P A 2
P5 P 0.33259(12) 0.44717(7) 0.40209(6) 0.0228(3) Uani 0.8 1 d . . P A 1
P5A P 0.3485(5) 0.3823(3) 0.4145(2) 0.0221(11) Uani 0.2 1 d . U P A 2
P6 P 0.20837(12) 0.32176(6) 0.38284(6) 0.0197(3) Uani 0.8 1 d . . P A 1
P6A P 0.0987(4) 0.3465(2) 0.3612(2) 0.0172(10) Uani 0.2 1 d . U P A 2
O1 O 0.0902(3) 0.26056(16) 0.11494(17) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.2967(3) 0.25814(15) 0.11170(15) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.4580(3) 0.38505(19) 0.09283(15) 0.0398(9) Uani 1 1 d . . . . .
O4 O 0.3520(3) 0.47983(16) 0.08953(14) 0.0321(8) Uani 1 1 d . . . . .
O5 O 0.0449(3) 0.48588(16) 0.09010(17) 0.0417(9) Uani 1 1 d . . . . .
O6 O -0.0404(3) 0.39094(17) 0.10805(15) 0.0346(8) Uani 1 1 d . . . . .
O7 O 0.2224(5) 0.31330(16) 0.19067(15) 0.0520(12) Uani 1 1 d . . . . .
O8 O 0.3713(3) 0.4142(2) 0.17732(14) 0.0427(10) Uani 1 1 d . . . . .
O9 O 0.1220(3) 0.4313(2) 0.17946(16) 0.0504(12) Uani 1 1 d . . . . .
O10 O 0.4588(3) 0.33446(17) 0.27250(15) 0.0359(8) Uani 1 1 d . . . . .
H10A H 0.4890 0.3326 0.2413 0.054 Uiso 1 1 d GR . . . .
H10B H 0.4434 0.2970 0.2795 0.054 Uiso 1 1 d GR . . . .
O11 O -0.0541(4) 0.4153(2) 0.34749(17) 0.0332(10) Uani 0.8 1 d . . P A 1
O12 O 0.0562(3) 0.50877(17) 0.36991(15) 0.0408(9) Uani 1 1 d . . . . .
O12A O 0.280(2) 0.5215(13) 0.4010(12) 0.056(4) Uani 0.2 1 d . U P A 2
O13 O 0.3307(5) 0.5166(2) 0.41794(18) 0.0331(11) Uani 0.8 1 d . . P A 1
O14 O 0.4426(3) 0.42681(18) 0.44754(15) 0.0391(9) Uani 1 1 d . . . . .
O14A O 0.377(2) 0.3170(10) 0.4378(9) 0.054(6) Uani 0.2 1 d . U P A 2
O15 O 0.3002(3) 0.27769(18) 0.41890(17) 0.0266(9) Uani 0.8 1 d . . P A 1
O16 O 0.0926(3) 0.28397(14) 0.38547(13) 0.0273(7) Uani 1 1 d . . . . .
O16A O -0.0299(14) 0.3687(8) 0.3456(7) 0.027(3) Uani 0.2 1 d . U P A 2
O17 O 0.1105(4) 0.4362(2) 0.29639(16) 0.0295(9) Uani 0.8 1 d . . P A 1
O17A O 0.179(2) 0.4678(10) 0.3112(9) 0.052(5) Uani 0.2 1 d . U P A 2
O18 O 0.3574(3) 0.44085(19) 0.34282(16) 0.0275(9) Uani 0.8 1 d . . P A 1
O18A O 0.3759(13) 0.3902(7) 0.3555(6) 0.020(3) Uani 0.2 1 d . U P A 2
O19 O 0.2355(4) 0.32380(17) 0.32392(17) 0.0265(9) Uani 0.8 1 d . . P A 1
O19A O 0.1495(12) 0.3384(6) 0.3079(6) 0.015(3) Uani 0.2 1 d . U P A 2
O20 O 0.2820(5) 0.5123(2) 0.2408(2) 0.0707(15) Uani 1 1 d . . . . .
H20A H 0.2843 0.5233 0.2024 0.106 Uiso 1 1 d GR . . . .
H20B H 0.3528 0.5282 0.2593 0.106 Uiso 1 1 d GR . . . .
C1 C 0.1166(7) 0.3216(3) 0.0024(2) 0.0558(19) Uani 1 1 d . . . . .
H1 H 0.0799 0.2846 0.0060 0.067 Uiso 1 1 calc R . . . .
C2 C 0.2316(6) 0.3293(3) 0.0001(2) 0.0478(16) Uani 1 1 d . . . . .
H2 H 0.2874 0.2988 0.0020 0.057 Uiso 1 1 calc R . . . .
C3 C 0.2510(5) 0.3909(3) -0.00575(19) 0.0370(13) Uani 1 1 d . . . . .
H3 H 0.3218 0.4091 -0.0092 0.044 Uiso 1 1 calc R . . . .
C4 C 0.1465(5) 0.4202(3) -0.00544(19) 0.0389(13) Uani 1 1 d . . . . .
H4 H 0.1340 0.4618 -0.0077 0.047 Uiso 1 1 calc R . . . .
C5 C 0.0643(5) 0.3764(4) -0.0012(2) 0.0523(18) Uani 1 1 d . . . . .
H5 H -0.0146 0.3834 -0.0010 0.063 Uiso 1 1 calc R . . . .
C6 C 0.1906(5) 0.3594(2) 0.50467(18) 0.0291(11) Uani 1 1 d . . . . .
H6 H 0.2252 0.3218 0.5138 0.035 Uiso 1 1 calc R . . . .
C7 C 0.0753(4) 0.3692(2) 0.47997(19) 0.0307(11) Uani 1 1 d . . . . .
H7 H 0.0190 0.3396 0.4692 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0596(5) 0.4313(3) 0.47434(19) 0.0358(12) Uani 1 1 d . . . . .
H8 H -0.0100 0.4506 0.4596 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1642(5) 0.4598(2) 0.49425(19) 0.0321(11) Uani 1 1 d . . . . .
H9 H 0.1778 0.5014 0.4947 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2453(5) 0.4153(2) 0.51342(18) 0.0305(11) Uani 1 1 d . . . . .
H10 H 0.3230 0.4218 0.5294 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0259(15) 0.2326(8) 0.1499(7) 0.064(5) Uani 0.5 1 d . U P B 1
H11A H 0.0194 0.1906 0.1377 0.077 Uiso 0.5 1 calc R . P B 1
H11B H 0.0722 0.2328 0.1881 0.077 Uiso 0.5 1 calc R . P B 1
C11A C 0.0275(13) 0.2563(7) 0.1656(6) 0.051(3) Uani 0.5 1 d . U P B 2
H11C H 0.0049 0.2958 0.1781 0.061 Uiso 0.5 1 calc R . P B 2
H11D H 0.0730 0.2351 0.1977 0.061 Uiso 0.5 1 calc R . P B 2
C12 C -0.0771(14) 0.2497(8) 0.1559(7) 0.066(4) Uani 0.5 1 d . U P B 1
H12A H -0.0720 0.2851 0.1798 0.100 Uiso 0.5 1 calc GR . P B 1
H12B H -0.1151 0.2178 0.1735 0.100 Uiso 0.5 1 calc GR . P B 1
H12C H -0.1213 0.2589 0.1188 0.100 Uiso 0.5 1 calc GR . P B 1
C12A C -0.0795(13) 0.2185(7) 0.1367(6) 0.058(3) Uani 0.5 1 d . U P B 2
H12D H -0.1284 0.2432 0.1090 0.087 Uiso 0.5 1 calc GR . P B 2
H12E H -0.1233 0.2050 0.1656 0.087 Uiso 0.5 1 calc GR . P B 2
H12F H -0.0529 0.1841 0.1176 0.087 Uiso 0.5 1 calc GR . P B 2
C13 C 0.3176(6) 0.2017(2) 0.1400(2) 0.0439(14) Uani 1 1 d . . . . .
H13A H 0.2514 0.1750 0.1290 0.053 Uiso 1 1 calc R . . . .
H13B H 0.3282 0.2075 0.1814 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4234(5) 0.1746(3) 0.1235(3) 0.0462(15) Uani 1 1 d . . . . .
H14A H 0.4171 0.1748 0.0823 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.4315 0.1337 0.1374 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.4904 0.1977 0.1402 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.5326(5) 0.3455(3) 0.1289(2) 0.0415(13) Uani 1 1 d . . . . .
H15A H 0.4869 0.3180 0.1484 0.050 Uiso 1 1 calc R . . . .
H15B H 0.5836 0.3685 0.1578 0.050 Uiso 1 1 calc R . . . .
C16 C 0.6010(6) 0.3117(3) 0.0936(3) 0.0599(19) Uani 1 1 d . . . . .
H16A H 0.5502 0.2873 0.0665 0.090 Uiso 1 1 calc GR . . . .
H16B H 0.6550 0.2860 0.1177 0.090 Uiso 1 1 calc GR . . . .
H16C H 0.6433 0.3393 0.0731 0.090 Uiso 1 1 calc GR . . . .
C17 C 0.4419(5) 0.5196(3) 0.1156(2) 0.0422(13) Uani 1 1 d . . . . .
H17A H 0.4972 0.4976 0.1433 0.051 Uiso 1 1 calc R . . . .
H17B H 0.4085 0.5519 0.1357 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5012(6) 0.5452(3) 0.0711(3) 0.0503(16) Uani 1 1 d . . . . .
H18A H 0.4452 0.5648 0.0425 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.5393 0.5134 0.0535 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.5581 0.5742 0.0882 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.1051(6) 0.5390(3) 0.1114(4) 0.067(2) Uani 1 1 d . . . . .
H19A H 0.1162 0.5649 0.0795 0.080 Uiso 1 1 calc R . . . .
H19B H 0.1814 0.5283 0.1323 0.080 Uiso 1 1 calc R . . . .
C20 C 0.0401(6) 0.5716(3) 0.1494(4) 0.067(2) Uani 1 1 d . . . . .
H20C H -0.0386 0.5777 0.1304 0.101 Uiso 1 1 calc GR . . . .
H20D H 0.0763 0.6101 0.1592 0.101 Uiso 1 1 calc GR . . . .
H20E H 0.0395 0.5484 0.1839 0.101 Uiso 1 1 calc GR . . . .
C21 C -0.1288(5) 0.4112(3) 0.1399(3) 0.0481(15) Uani 1 1 d . . . . .
H21A H -0.0926 0.4336 0.1736 0.058 Uiso 1 1 calc R . . . .
H21B H -0.1681 0.3764 0.1530 0.058 Uiso 1 1 calc R . . . .
C22 C -0.2141(5) 0.4498(3) 0.1046(3) 0.0564(18) Uani 1 1 d . . . . .
H22A H -0.2396 0.4306 0.0681 0.085 Uiso 1 1 calc GR . . . .
H22B H -0.1790 0.4881 0.0986 0.085 Uiso 1 1 calc GR . . . .
H22C H -0.2799 0.4560 0.1239 0.085 Uiso 1 1 calc GR . . . .
C31 C -0.0986(5) 0.3711(3) 0.3026(3) 0.0471(15) Uani 1 1 d . . . A 1
H31A H -0.0527 0.3720 0.2717 0.057 Uiso 1 1 calc R . . A 1
H31B H -0.0963 0.3305 0.3184 0.057 Uiso 1 1 calc R . . A 1
C32 C -0.2158(5) 0.3891(3) 0.2822(3) 0.0466(14) Uani 1 1 d . . . A 1
H32A H -0.2161 0.4286 0.2651 0.070 Uiso 1 1 calc GR . . A 1
H32B H -0.2587 0.3903 0.3138 0.070 Uiso 1 1 calc GR . . A 1
H32C H -0.2516 0.3607 0.2539 0.070 Uiso 1 1 calc GR . . A 1
C33 C -0.0161(5) 0.5445(3) 0.3295(2) 0.0433(14) Uani 1 1 d . . . . .
H33A H -0.0494 0.5199 0.2968 0.052 Uiso 1 1 calc R . . . .
H33B H 0.0292 0.5767 0.3157 0.052 Uiso 1 1 calc R . . . .
C34 C -0.1086(8) 0.5703(4) 0.3567(3) 0.087(3) Uani 1 1 d . . . . .
H34A H -0.1537 0.5980 0.3306 0.130 Uiso 1 1 calc GR . . . .
H34B H -0.0751 0.5915 0.3910 0.130 Uiso 1 1 calc GR . . . .
H34C H -0.1582 0.5385 0.3664 0.130 Uiso 1 1 calc GR . . . .
C35 C 0.3128(6) 0.5644(3) 0.3758(3) 0.0540(17) Uani 1 1 d . . . A 1
H35A H 0.2429 0.5569 0.3481 0.065 Uiso 1 1 calc R . . A 1
H35B H 0.3787 0.5672 0.3554 0.065 Uiso 1 1 calc R . . A 1
C36 C 0.3008(8) 0.6196(3) 0.4073(4) 0.076(2) Uani 1 1 d . . . . .
H36A H 0.2909 0.6532 0.3810 0.114 Uiso 1 1 calc GR . . A .
H36B H 0.3694 0.6257 0.4354 0.114 Uiso 1 1 calc GR . . A .
H36C H 0.2339 0.6166 0.4263 0.114 Uiso 1 1 calc GR . . A .
C37 C 0.5483(5) 0.4554(3) 0.4396(2) 0.0444(14) Uani 1 1 d . . . . .
H37A H 0.5859 0.4723 0.4760 0.053 Uiso 1 1 calc R . . . .
H37B H 0.5309 0.4886 0.4125 0.053 Uiso 1 1 calc R . . . .
C38 C 0.6262(6) 0.4142(4) 0.4186(3) 0.074(2) Uani 1 1 d . . . . .
H38A H 0.5886 0.3968 0.3830 0.111 Uiso 1 1 calc GR . . . .
H38B H 0.6472 0.3826 0.4464 0.111 Uiso 1 1 calc GR . . . .
H38C H 0.6951 0.4354 0.4123 0.111 Uiso 1 1 calc GR . . . .
C39 C 0.4204(6) 0.2840(3) 0.4164(4) 0.069(2) Uani 1 1 d D . . A 1
C40 C 0.4782(10) 0.2301(5) 0.4398(5) 0.056(3) Uiso 0.58 1 d D . P . .
C40A C 0.4983(13) 0.2579(8) 0.4618(6) 0.055(4) Uiso 0.42 1 d D . P A 1
C41 C 0.0763(6) 0.2243(2) 0.3626(2) 0.0407(13) Uani 1 1 d . . . . .
H41A H 0.0177 0.2040 0.3807 0.049 Uiso 1 1 calc R . . . .
H41B H 0.1487 0.2020 0.3726 0.049 Uiso 1 1 calc R . . . .
C42 C 0.0413(6) 0.2221(3) 0.3014(3) 0.0522(16) Uani 1 1 d . . . . .
H42A H 0.0993 0.2416 0.2829 0.078 Uiso 1 1 calc GR . . . .
H42B H -0.0319 0.2427 0.2911 0.078 Uiso 1 1 calc GR . . . .
H42C H 0.0329 0.1807 0.2891 0.078 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O21 1.724(4) . ?
Re1 O22 1.717(4) . ?
Re1 O23 2.042(3) . ?
Re1 O24 1.934(3) . ?
Re1 O25 2.049(4) . ?
Re1 O26 1.967(4) . ?
O23 C51 1.327(6) . ?
O24 C52 1.363(6) . ?
O25 C61 1.325(7) . ?
O26 C62 1.390(8) . ?
C51 C52 1.405(7) . ?
C51 C56 1.382(7) . ?
C52 C53 1.360(7) . ?
C53 C54 1.398(7) . ?
C54 C55 1.385(8) . ?
C55 C56 1.389(8) . ?
C61 C62 1.363(9) . ?
C61 C66 1.383(10) . ?
C62 C63 1.387(9) . ?
C63 C64 1.394(10) . ?
C64 C65 1.382(11) . ?
C65 C66 1.392(10) . ?
Ce1 O7 2.429(4) . ?
Ce1 O8 2.415(3) . ?
Ce1 O9 2.424(4) . ?
Ce1 O10 2.631(3) . ?
Ce1 O17 2.433(4) . ?
Ce1 O17A 2.45(2) . ?
Ce1 O18 2.423(4) . ?
Ce1 O18A 2.552(14) . ?
Ce1 O19 2.411(4) . ?
Ce1 O19A 2.435(14) . ?
Ce1 O20 2.639(5) . ?
Co1 P1 2.1655(13) . ?
Co1 P2 2.1684(14) . ?
Co1 P3 2.1488(14) . ?
Co1 C1 2.084(6) . ?
Co1 C2 2.081(5) . ?
Co1 C3 2.080(5) . ?
Co1 C4 2.060(5) . ?
Co1 C5 2.074(6) . ?
Co2 P4 2.1697(15) . ?
Co2 P4A 2.130(6) . ?
Co2 P5 2.1985(16) . ?
Co2 P5A 2.096(5) . ?
Co2 P6 2.1819(15) . ?
Co2 P6A 2.162(5) . ?
Co2 C6 2.097(4) . ?
Co2 C7 2.085(5) . ?
Co2 C8 2.079(5) . ?
Co2 C9 2.082(5) . ?
Co2 C10 2.095(4) . ?
P1 O1 1.602(4) . ?
P1 O2 1.596(4) . ?
P1 O7 1.497(4) . ?
P2 O3 1.624(4) . ?
P2 O4 1.603(4) . ?
P2 O8 1.503(3) . ?
P3 O5 1.604(4) . ?
P3 O6 1.605(4) . ?
P3 O9 1.497(4) . ?
P4 O11 1.605(4) . ?
P4 O12 1.633(4) . ?
P4 O17 1.503(4) . ?
P4A O12 1.534(7) . ?
P4A O12A 1.69(3) . ?
P4A O17A 1.47(2) . ?
P5 O13 1.612(5) . ?
P5 O14 1.625(4) . ?
P5 O18 1.506(4) . ?
P5A O14 1.610(6) . ?
P5A O14A 1.59(2) . ?
P5A O18A 1.515(15) . ?
P6 O15 1.617(4) . ?
P6 O16 1.626(3) . ?
P6 O19 1.502(4) . ?
P6A O16 1.531(6) . ?
P6A O16A 1.592(17) . ?
P6A O19A 1.511(14) . ?
O1 C11 1.375(16) . ?
O1 C11A 1.528(14) . ?
O2 C13 1.444(6) . ?
O3 C15 1.442(6) . ?
O4 C17 1.455(6) . ?
O5 C19 1.445(8) . ?
O6 C21 1.468(6) . ?
O11 C31 1.499(7) . ?
O12 C33 1.435(6) . ?
O13 C35 1.469(8) . ?
O14 C37 1.450(7) . ?
O15 C39 1.444(8) . ?
O16 C41 1.454(6) . ?
C1 C2 1.385(10) . ?
C1 C5 1.379(10) . ?
C2 C3 1.418(8) . ?
C3 C4 1.405(8) . ?
C4 C5 1.402(9) . ?
C6 C7 1.416(7) . ?
C6 C10 1.418(7) . ?
C7 C8 1.415(8) . ?
C8 C9 1.410(8) . ?
C9 C10 1.414(7) . ?
C11 C12 1.31(2) . ?
C11A C12A 1.59(2) . ?
C13 C14 1.505(8) . ?
C15 C16 1.477(8) . ?
C17 C18 1.486(8) . ?
C19 C20 1.481(10) . ?
C21 C22 1.490(8) . ?
C31 C32 1.455(8) . ?
C33 C34 1.483(9) . ?
C35 C36 1.473(9) . ?
C37 C38 1.457(9) . ?
C39 C40 1.462(12) . ?
C39 C40A 1.437(12) . ?
C40 C40A 0.828(18) . ?
C41 C42 1.463(8) . ?

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
O21 Re1 O23 91.39(17) . . ?
O21 Re1 O24 106.16(18) . . ?
O21 Re1 O25 162.04(18) . . ?
O21 Re1 O26 85.7(2) . . ?
O22 Re1 O21 101.4(2) . . ?
O22 Re1 O23 162.34(18) . . ?
O22 Re1 O24 87.40(17) . . ?
O22 Re1 O25 88.6(2) . . ?
O22 Re1 O26 108.73(17) . . ?
O23 Re1 O25 82.52(16) . . ?
O24 Re1 O23 77.28(14) . . ?
O24 Re1 O25 89.04(16) . . ?
O24 Re1 O26 158.01(16) . . ?
O26 Re1 O23 84.11(15) . . ?
O26 Re1 O25 76.88(17) . . ?
C51 O23 Re1 116.3(3) . . ?
C52 O24 Re1 119.0(3) . . ?
C61 O25 Re1 116.2(4) . . ?
C62 O26 Re1 116.1(4) . . ?
O23 C51 C52 114.1(4) . . ?
O23 C51 C56 126.2(5) . . ?
C56 C51 C52 119.8(5) . . ?
O24 C52 C51 113.3(4) . . ?
C53 C52 O24 125.2(5) . . ?
C53 C52 C51 121.5(5) . . ?
C52 C53 C54 118.7(5) . . ?
C55 C54 C53 120.3(5) . . ?
C54 C55 C56 120.8(5) . . ?
C51 C56 C55 118.9(5) . . ?
O25 C61 C62 114.4(6) . . ?
O25 C61 C66 126.2(6) . . ?
C62 C61 C66 119.4(6) . . ?
C61 C62 O26 114.9(5) . . ?
C61 C62 C63 122.8(7) . . ?
C63 C62 O26 122.3(7) . . ?
C62 C63 C64 117.4(7) . . ?
C65 C64 C63 120.7(6) . . ?
C64 C65 C66 120.2(7) . . ?
C61 C66 C65 119.5(8) . . ?
O7 Ce1 O10 77.99(15) . . ?
O7 Ce1 O17 115.80(17) . . ?
O7 Ce1 O17A 141.5(6) . . ?
O7 Ce1 O18A 125.7(3) . . ?
O7 Ce1 O19A 80.1(3) . . ?
O7 Ce1 O20 134.08(13) . . ?
O8 Ce1 O7 74.40(14) . . ?
O8 Ce1 O9 76.34(14) . . ?
O8 Ce1 O10 71.71(13) . . ?
O8 Ce1 O17 140.76(14) . . ?
O8 Ce1 O17A 129.4(5) . . ?
O8 Ce1 O18 113.65(13) . . ?
O8 Ce1 O18A 120.1(3) . . ?
O8 Ce1 O19A 154.3(3) . . ?
O8 Ce1 O20 72.00(16) . . ?
O9 Ce1 O7 73.64(14) . . ?
O9 Ce1 O10 141.79(11) . . ?
O9 Ce1 O17 71.44(12) . . ?
O9 Ce1 O17A 83.0(5) . . ?
O9 Ce1 O18A 155.9(3) . . ?
O9 Ce1 O19A 99.2(4) . . ?
O9 Ce1 O20 68.71(17) . . ?
O10 Ce1 O20 118.55(16) . . ?
O17 Ce1 O10 145.65(12) . . ?
O17 Ce1 O20 75.81(17) . . ?
O17A Ce1 O10 134.0(6) . . ?
O17A Ce1 O18A 72.9(6) . . ?
O17A Ce1 O20 57.5(5) . . ?
O18 Ce1 O7 153.18(14) . . ?
O18 Ce1 O9 132.47(14) . . ?
O18 Ce1 O10 80.58(13) . . ?
O18 Ce1 O17 75.13(14) . . ?
O18 Ce1 O20 71.05(15) . . ?
O18A Ce1 O10 62.1(3) . . ?
O18A Ce1 O20 98.3(3) . . ?
O19 Ce1 O7 82.36(12) . . ?
O19 Ce1 O8 143.26(15) . . ?
O19 Ce1 O9 123.88(16) . . ?
O19 Ce1 O10 75.93(13) . . ?
O19 Ce1 O17 75.18(14) . . ?
O19 Ce1 O18 76.92(14) . . ?
O19 Ce1 O20 141.15(14) . . ?
O19A Ce1 O10 100.6(3) . . ?
O19A Ce1 O17A 73.9(6) . . ?
O19A Ce1 O18A 73.4(5) . . ?
O19A Ce1 O20 130.6(3) . . ?
P1 Co1 P2 91.75(5) . . ?
P3 Co1 P1 90.40(5) . . ?
P3 Co1 P2 93.92(5) . . ?
C1 Co1 P1 92.26(19) . . ?
C1 Co1 P2 146.4(2) . . ?
C1 Co1 P3 119.4(2) . . ?
C2 Co1 P1 98.70(18) . . ?
C2 Co1 P2 107.6(2) . . ?
C2 Co1 P3 156.2(2) . . ?
C2 Co1 C1 38.8(3) . . ?
C3 Co1 P1 135.09(18) . . ?
C3 Co1 P2 88.30(15) . . ?
C3 Co1 P3 134.41(17) . . ?
C3 Co1 C1 65.8(2) . . ?
C3 Co1 C2 39.8(2) . . ?
C4 Co1 P1 158.25(18) . . ?
C4 Co1 P2 107.73(18) . . ?
C4 Co1 P3 97.62(16) . . ?
C4 Co1 C1 66.2(3) . . ?
C4 Co1 C2 66.7(2) . . ?
C4 Co1 C3 39.7(2) . . ?
C4 Co1 C5 39.6(2) . . ?
C5 Co1 P1 120.5(2) . . ?
C5 Co1 P2 147.4(2) . . ?
C5 Co1 P3 91.0(2) . . ?
C5 Co1 C1 38.7(3) . . ?
C5 Co1 C2 65.4(3) . . ?
C5 Co1 C3 65.9(2) . . ?
P4 Co2 P5 90.36(6) . . ?
P4 Co2 P6 91.39(6) . . ?
P4A Co2 P6A 91.3(2) . . ?
P5A Co2 P4A 92.9(2) . . ?
P5A Co2 P6A 94.9(2) . . ?
P5A Co2 C6 96.5(2) . . ?
P6 Co2 P5 93.34(6) . . ?
C6 Co2 P4 146.75(15) . . ?
C6 Co2 P4A 157.4(2) . . ?
C6 Co2 P5 122.36(15) . . ?
C6 Co2 P6 92.28(14) . . ?
C6 Co2 P6A 108.32(19) . . ?
C7 Co2 P4 107.18(15) . . ?
C7 Co2 P4A 133.9(2) . . ?
C7 Co2 P5 159.13(14) . . ?
C7 Co2 P5A 133.1(2) . . ?
C7 Co2 P6 97.34(15) . . ?
C7 Co2 P6A 88.16(19) . . ?
C7 Co2 C6 39.6(2) . . ?
C7 Co2 C10 66.6(2) . . ?
C8 Co2 P4 87.61(15) . . ?
C8 Co2 P4A 97.7(2) . . ?
C8 Co2 P5 133.43(18) . . ?
C8 Co2 P5A 155.1(2) . . ?
C8 Co2 P6 133.21(18) . . ?
C8 Co2 P6A 107.2(2) . . ?
C8 Co2 C6 66.2(2) . . ?
C8 Co2 C7 39.7(2) . . ?
C8 Co2 C9 39.6(2) . . ?
C8 Co2 C10 66.2(2) . . ?
C9 Co2 P4 106.45(15) . . ?
C9 Co2 P4A 90.9(2) . . ?
C9 Co2 P5 97.74(16) . . ?
C9 Co2 P5A 118.2(2) . . ?
C9 Co2 P6 158.84(15) . . ?
C9 Co2 P6A 146.7(2) . . ?
C9 Co2 C6 66.56(19) . . ?
C9 Co2 C7 66.9(2) . . ?
C9 Co2 C10 39.6(2) . . ?
C10 Co2 P4 145.95(15) . . ?
C10 Co2 P4A 120.4(2) . . ?
C10 Co2 P5 92.55(15) . . ?
C10 Co2 P5A 89.0(2) . . ?
C10 Co2 P6 122.25(15) . . ?
C10 Co2 P6A 147.8(2) . . ?
C10 Co2 C6 39.55(19) . . ?
O1 P1 Co1 110.35(16) . . ?
O2 P1 Co1 105.82(13) . . ?
O2 P1 O1 100.77(19) . . ?
O7 P1 Co1 120.16(15) . . ?
O7 P1 O1 107.5(2) . . ?
O7 P1 O2 110.5(2) . . ?
O3 P2 Co1 110.87(16) . . ?
O4 P2 Co1 106.07(14) . . ?
O4 P2 O3 100.1(2) . . ?
O8 P2 Co1 120.74(15) . . ?
O8 P2 O3 106.5(2) . . ?
O8 P2 O4 110.7(2) . . ?
O5 P3 Co1 111.97(16) . . ?
O5 P3 O6 98.7(2) . . ?
O6 P3 Co1 107.92(14) . . ?
O9 P3 Co1 118.77(15) . . ?
O9 P3 O5 108.3(2) . . ?
O9 P3 O6 109.3(2) . . ?
O11 P4 Co2 112.02(18) . . ?
O11 P4 O12 100.7(2) . . ?
O12 P4 Co2 103.98(15) . . ?
O17 P4 Co2 120.65(17) . . ?
O17 P4 O11 107.9(2) . . ?
O17 P4 O12 109.7(2) . . ?
O12 P4A Co2 109.6(4) . . ?
O12 P4A O12A 110.3(10) . . ?
O12A P4A Co2 102.8(10) . . ?
O17A P4A Co2 120.1(9) . . ?
O17A P4A O12 104.3(10) . . ?
O17A P4A O12A 109.6(14) . . ?
O13 P5 Co2 108.89(19) . . ?
O13 P5 O14 99.0(2) . . ?
O14 P5 Co2 106.58(15) . . ?
O18 P5 Co2 120.63(17) . . ?
O18 P5 O13 109.1(2) . . ?
O18 P5 O14 110.5(2) . . ?
O14 P5A Co2 112.0(3) . . ?
O14A P5A Co2 108.1(9) . . ?
O14A P5A O14 108.3(10) . . ?
O18A P5A Co2 117.4(7) . . ?
O18A P5A O14 98.7(7) . . ?
O18A P5A O14A 111.8(10) . . ?
O15 P6 Co2 113.13(16) . . ?
O15 P6 O16 99.0(2) . . ?
O16 P6 Co2 103.84(13) . . ?
O19 P6 Co2 120.29(17) . . ?
O19 P6 O15 107.1(2) . . ?
O19 P6 O16 111.4(2) . . ?
O16 P6A Co2 108.4(3) . . ?
O16 P6A O16A 106.1(7) . . ?
O16A P6A Co2 107.2(7) . . ?
O19A P6A Co2 119.7(6) . . ?
O19A P6A O16 105.1(6) . . ?
O19A P6A O16A 109.6(9) . . ?
C11 O1 P1 131.4(9) . . ?
C11A O1 P1 111.4(6) . . ?
C13 O2 P1 119.8(3) . . ?
C15 O3 P2 120.7(3) . . ?
C17 O4 P2 119.0(4) . . ?
C19 O5 P3 120.2(4) . . ?
C21 O6 P3 119.7(4) . . ?
P1 O7 Ce1 138.6(2) . . ?
P2 O8 Ce1 137.6(2) . . ?
P3 O9 Ce1 140.2(2) . . ?
C31 O11 P4 120.6(4) . . ?
C33 O12 P4 117.5(4) . . ?
C33 O12 P4A 134.7(4) . . ?
C35 O13 P5 123.7(4) . . ?
C37 O14 P5 113.8(4) . . ?
C37 O14 P5A 139.2(4) . . ?
C39 O15 P6 120.0(4) . . ?
C41 O16 P6 122.1(3) . . ?
C41 O16 P6A 136.0(4) . . ?
P4 O17 Ce1 138.2(2) . . ?
P4A O17A Ce1 137.5(13) . . ?
P5 O18 Ce1 137.8(2) . . ?
P5A O18A Ce1 138.1(9) . . ?
P6 O19 Ce1 139.0(2) . . ?
P6A O19A Ce1 136.4(8) . . ?
C2 C1 Co1 70.5(3) . . ?
C5 C1 Co1 70.2(3) . . ?
C5 C1 C2 108.7(6) . . ?
C1 C2 Co1 70.7(3) . . ?
C1 C2 C3 107.7(6) . . ?
C3 C2 Co1 70.0(3) . . ?
C2 C3 Co1 70.1(3) . . ?
C4 C3 Co1 69.4(3) . . ?
C4 C3 C2 107.6(5) . . ?
C3 C4 Co1 70.9(3) . . ?
C5 C4 Co1 70.7(3) . . ?
C5 C4 C3 107.1(6) . . ?
C1 C5 Co1 71.0(4) . . ?
C1 C5 C4 108.9(6) . . ?
C4 C5 Co1 69.7(3) . . ?
C7 C6 Co2 69.7(3) . . ?
C7 C6 C10 108.1(5) . . ?
C10 C6 Co2 70.1(3) . . ?
C6 C7 Co2 70.7(3) . . ?
C8 C7 Co2 69.9(3) . . ?
C8 C7 C6 107.3(5) . . ?
C7 C8 Co2 70.3(3) . . ?
C9 C8 Co2 70.3(3) . . ?
C9 C8 C7 108.9(5) . . ?
C8 C9 Co2 70.1(3) . . ?
C8 C9 C10 107.6(5) . . ?
C10 C9 Co2 70.7(3) . . ?
C6 C10 Co2 70.3(3) . . ?
C9 C10 Co2 69.7(3) . . ?
C9 C10 C6 108.1(5) . . ?
C12 C11 O1 123.4(15) . . ?
O1 C11A C12A 98.2(11) . . ?
O2 C13 C14 108.7(5) . . ?
O3 C15 C16 108.4(5) . . ?
O4 C17 C18 109.2(5) . . ?
O5 C19 C20 110.6(6) . . ?
O6 C21 C22 111.2(5) . . ?
C32 C31 O11 105.2(5) . . ?
O12 C33 C34 109.0(5) . . ?
O13 C35 C36 106.3(5) . . ?
O14 C37 C38 111.8(5) . . ?
O15 C39 C40 107.8(7) . . ?
C40A C39 O15 116.4(9) . . ?
C40A C39 C40 33.2(7) . . ?
C40A C40 C39 71.7(7) . . ?
C40 C40A C39 75.1(8) . . ?
O16 C41 C42 114.1(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
Re1 O23 C51 C52 -2.6(5) . . . . ?
Re1 O23 C51 C56 177.6(4) . . . . ?
Re1 O24 C52 C51 2.4(6) . . . . ?
Re1 O24 C52 C53 -178.5(4) . . . . ?
Re1 O25 C61 C62 -9.1(7) . . . . ?
Re1 O25 C61 C66 172.9(6) . . . . ?
Re1 O26 C62 C61 8.8(6) . . . . ?
Re1 O26 C62 C63 -170.8(4) . . . . ?
O23 C51 C52 O24 0.3(6) . . . . ?
O23 C51 C52 C53 -178.9(5) . . . . ?
O23 C51 C56 C55 178.7(5) . . . . ?
O24 C52 C53 C54 -179.7(5) . . . . ?
O25 C61 C62 O26 0.4(7) . . . . ?
O25 C61 C62 C63 180.0(5) . . . . ?
O25 C61 C66 C65 -179.5(7) . . . . ?
O26 C62 C63 C64 179.0(5) . . . . ?
C51 C52 C53 C54 -0.6(8) . . . . ?
C52 C51 C56 C55 -1.0(7) . . . . ?
C52 C53 C54 C55 0.5(8) . . . . ?
C53 C54 C55 C56 -0.7(8) . . . . ?
C54 C55 C56 C51 1.0(8) . . . . ?
C56 C51 C52 O24 -179.9(4) . . . . ?
C56 C51 C52 C53 0.9(8) . . . . ?
C61 C62 C63 C64 -0.5(9) . . . . ?
C62 C61 C66 C65 2.6(11) . . . . ?
C62 C63 C64 C65 2.2(10) . . . . ?
C63 C64 C65 C66 -1.5(13) . . . . ?
C64 C65 C66 C61 -1.0(13) . . . . ?
C66 C61 C62 O26 178.5(6) . . . . ?
C66 C61 C62 C63 -1.9(10) . . . . ?
Co1 P1 O1 C11 -140.0(11) . . . . ?
Co1 P1 O1 C11A -121.5(7) . . . . ?
Co1 P1 O2 C13 -174.4(4) . . . . ?
Co1 P1 O7 Ce1 -7.2(6) . . . . ?
Co1 P2 O3 C15 -108.5(4) . . . . ?
Co1 P2 O4 C17 173.6(3) . . . . ?
Co1 P2 O8 Ce1 -13.4(5) . . . . ?
Co1 P3 O5 C19 -98.2(5) . . . . ?
Co1 P3 O6 C21 174.7(3) . . . . ?
Co1 P3 O9 Ce1 -11.7(5) . . . . ?
Co1 C1 C2 C3 -60.6(4) . . . . ?
Co1 C1 C5 C4 59.6(4) . . . . ?
Co1 C2 C3 C4 -59.6(3) . . . . ?
Co1 C3 C4 C5 -61.8(3) . . . . ?
Co1 C4 C5 C1 -60.5(4) . . . . ?
Co2 P4 O11 C31 -107.8(4) . . . . ?
Co2 P4 O12 C33 -178.0(4) . . . . ?
Co2 P4 O17 Ce1 2.3(5) . . . . ?
Co2 P4A O12 C33 -153.9(5) . . . . ?
Co2 P4A O17A Ce1 -28(3) . . . . ?
Co2 P5 O13 C35 -112.7(5) . . . . ?
Co2 P5 O14 C37 -175.3(3) . . . . ?
Co2 P5 O18 Ce1 4.3(5) . . . . ?
Co2 P5A O14 C37 -143.2(6) . . . . ?
Co2 P5A O18A Ce1 -21.5(15) . . . . ?
Co2 P6 O15 C39 -86.9(5) . . . . ?
Co2 P6 O16 C41 -177.1(3) . . . . ?
Co2 P6 O19 Ce1 2.1(5) . . . . ?
Co2 P6A O16 C41 -160.4(5) . . . . ?
Co2 P6A O19A Ce1 -27.5(15) . . . . ?
Co2 C6 C7 C8 -60.6(3) . . . . ?
Co2 C6 C10 C9 59.7(3) . . . . ?
Co2 C7 C8 C9 -60.0(3) . . . . ?
Co2 C8 C9 C10 -61.1(3) . . . . ?
Co2 C9 C10 C6 -60.1(3) . . . . ?
P1 O1 C11 C12 108.2(19) . . . . ?
P1 O1 C11A C12A 175.5(8) . . . . ?
P1 O2 C13 C14 -170.5(4) . . . . ?
P2 O3 C15 C16 161.7(4) . . . . ?
P2 O4 C17 C18 128.5(5) . . . . ?
P3 O5 C19 C20 -100.5(6) . . . . ?
P3 O6 C21 C22 101.3(6) . . . . ?
P4 O11 C31 C32 -140.8(4) . . . . ?
P4 O12 C33 C34 123.8(6) . . . . ?
P4A O12 C33 C34 -171.1(7) . . . . ?
P5 O13 C35 C36 172.1(5) . . . . ?
P5 O14 C37 C38 -109.4(6) . . . . ?
P5A O14 C37 C38 -45.9(9) . . . . ?
P6 O15 C39 C40 -165.0(7) . . . . ?
P6 O15 C39 C40A 160.3(9) . . . . ?
P6 O16 C41 C42 -80.0(6) . . . . ?
P6A O16 C41 C42 -10.6(9) . . . . ?
O1 P1 O2 C13 -59.4(4) . . . . ?
O1 P1 O7 Ce1 -134.5(4) . . . . ?
O2 P1 O1 C11 108.5(11) . . . . ?
O2 P1 O1 C11A 127.0(7) . . . . ?
O2 P1 O7 Ce1 116.4(4) . . . . ?
O3 P2 O4 C17 -71.1(4) . . . . ?
O3 P2 O8 Ce1 -140.9(4) . . . . ?
O4 P2 O3 C15 139.8(4) . . . . ?
O4 P2 O8 Ce1 111.2(4) . . . . ?
O5 P3 O6 C21 -68.7(4) . . . . ?
O5 P3 O9 Ce1 -140.8(4) . . . . ?
O6 P3 O5 C19 148.4(5) . . . . ?
O6 P3 O9 Ce1 112.6(4) . . . . ?
O7 P1 O1 C11 -7.2(11) . . . . ?
O7 P1 O1 C11A 11.3(7) . . . . ?
O7 P1 O2 C13 54.1(4) . . . . ?
O8 P2 O3 C15 24.6(5) . . . . ?
O8 P2 O4 C17 41.0(4) . . . . ?
O9 P3 O5 C19 34.6(5) . . . . ?
O9 P3 O6 C21 44.2(4) . . . . ?
O11 P4 O12 C33 -61.9(4) . . . . ?
O11 P4 O17 Ce1 -128.2(4) . . . . ?
O12 P4 O11 C31 142.3(4) . . . . ?
O12 P4 O17 Ce1 122.9(4) . . . . ?
O12 P4A O17A Ce1 -151.3(17) . . . . ?
O12A P4A O12 C33 93.6(12) . . . . ?
O12A P4A O17A Ce1 91(2) . . . . ?
O13 P5 O14 C37 -62.4(4) . . . . ?
O13 P5 O18 Ce1 -122.8(4) . . . . ?
O14 P5 O13 C35 136.3(5) . . . . ?
O14 P5 O18 Ce1 129.4(3) . . . . ?
O14 P5A O18A Ce1 -141.9(11) . . . . ?
O14A P5A O14 C37 97.7(10) . . . . ?
O14A P5A O18A Ce1 104.2(15) . . . . ?
O15 P6 O16 C41 -60.4(4) . . . . ?
O15 P6 O19 Ce1 -128.9(4) . . . . ?
O15 C39 C40 C40A -111.2(16) . . . . ?
O15 C39 C40A C40 82.2(17) . . . . ?
O16 P6 O15 C39 163.7(5) . . . . ?
O16 P6 O19 Ce1 123.8(4) . . . . ?
O16 P6A O19A Ce1 -149.5(10) . . . . ?
O16A P6A O16 C41 84.8(8) . . . . ?
O16A P6A O19A Ce1 96.9(13) . . . . ?
O17 P4 O11 C31 27.4(5) . . . . ?
O17 P4 O12 C33 51.7(5) . . . . ?
O17A P4A O12 C33 -24.0(13) . . . . ?
O18 P5 O13 C35 20.8(6) . . . . ?
O18 P5 O14 C37 52.0(4) . . . . ?
O18A P5A O14 C37 -18.8(10) . . . . ?
O19 P6 O15 C39 47.9(6) . . . . ?
O19 P6 O16 C41 52.0(4) . . . . ?
O19A P6A O16 C41 -31.3(9) . . . . ?
C1 C2 C3 Co1 61.0(4) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C2 C1 C5 Co1 -60.2(4) . . . . ?
C2 C1 C5 C4 -0.6(6) . . . . ?
C2 C3 C4 Co1 60.0(3) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 Co1 61.9(3) . . . . ?
C3 C4 C5 C1 1.5(6) . . . . ?
C5 C1 C2 Co1 60.1(4) . . . . ?
C5 C1 C2 C3 -0.5(6) . . . . ?
C6 C7 C8 Co2 61.1(3) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C6 C10 Co2 -59.6(3) . . . . ?
C7 C6 C10 C9 0.1(5) . . . . ?
C7 C8 C9 Co2 60.0(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C9 C10 Co2 60.7(3) . . . . ?
C8 C9 C10 C6 0.6(5) . . . . ?
C10 C6 C7 Co2 59.9(3) . . . . ?
C10 C6 C7 C8 -0.7(5) . . . . ?

_olex2_date_sample_data_collection 2017-08-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.711
