# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_Cr6La2P4
_audit_creation_date             2014-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C90 H186 Cr6 La2 N2 O42 P4, 2(H2 O), 0.57(C4 H10 O), 1.43(C4 H9 O)'
_chemical_formula_sum            'C98 H210 Cr6 La2 N2 O46 P4'
_chemical_formula_weight         2866.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr6La2P4O52c100h100
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7609(5)
_cell_length_b                   13.9671(5)
_cell_length_c                   23.3521(8)
_cell_angle_alpha                100.081(3)
_cell_angle_beta                 100.916(3)
_cell_angle_gamma                107.940(3)
_cell_volume                     4059.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.6330
_cell_measurement_theta_min      3.1170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40717
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.183
_diffrn_reflns_theta_min         3.003
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   12.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   -6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00   -5.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.00  -60.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00   -4.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -81.00  -35.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  -66.00    0.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -37.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega  -85.00  -43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  -73.00  -39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   63.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554  -99.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega  -29.00   17.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554  -57.0000  -60.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0339326000
_diffrn_orient_matrix_UB_12      0.0118350000
_diffrn_orient_matrix_UB_13      -0.0223450000
_diffrn_orient_matrix_UB_21      0.0195928000
_diffrn_orient_matrix_UB_22      0.0525945000
_diffrn_orient_matrix_UB_23      0.0167841000
_diffrn_orient_matrix_UB_31      0.0401545000
_diffrn_orient_matrix_UB_32      0.0115210000
_diffrn_orient_matrix_UB_33      -0.0154788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13130
_reflns_number_total             18761
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         18761
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+9.7113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2342
_refine_special_details          
;
Different moieties of the multi-metal cluster and the crystallized solvent were disordered. 
The disorder of the methyl groups corresponding to the pivalate ligands was treated as a two part disorder.
The carbon-carbon distances of the disorder pivalates were restrained to be equal using SADI command. 
The ADPs were also restrained using RIGU command. 
The isopropyl amine ligand and the isobutyl alcohol were also disordered. 
As in the case of the pivalates, The isopropyl amine was treated as a 2 part disorder. 
The isobutanol solvent were treated as a 3 components disorder. The occupancies of each of the
components were fixed to sum 1 using the Command SUMP 
In this case the C-C, C-N and the C-O distances were restrained using Dfix commands. 
The ADPs were restrained using RIGU command and constrained using EADP. 
The amount of solvent molecules was calculated using Squeeze. 
Squeeze results:
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.033  0.114  0.500      1071       196 ' '
   2  0.095  0.084  0.926        34         4 ' '
   3 -0.095  0.915  0.074        33         4 ' '

The 196 electrons per cell calculated correspond to 2 isobutyl alcohol and 2 water molecules.    
The hydrogens corresponding to a hydroxyl group were omitted  
but introduced in the formula. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3S(0.044) H66A(0.064) H66B(0.064) H66C(0.064) H67A(0.059)
 H67B(0.059) H67C(0.059) H65A(0.071) H65B(0.071) H65C(0.071) H77A(0.09)
 H77B(0.09) H77C(0.09) H76A(0.074) H76B(0.074) H76C(0.074) H27A(0.069)
 H27B(0.069) H27C(0.069) H37A(0.109) H37B(0.109) H37C(0.109) H75A(0.106)
 H75B(0.106) H75C(0.106) H26A(0.104) H26B(0.104) H26C(0.104) H5S(0.07)
 H47A(0.114) H47B(0.114) H47C(0.114) H4SA(0.047) H4SB(0.047) H5A(0.095)
 H5B(0.095) H5C(0.095) H35A(0.111) H35B(0.111) H35C(0.111) H16A(0.099)
 H16B(0.099) H16C(0.099) H6SA(0.117) H6SB(0.117) H6SC(0.117) H25A(0.128)
 H25B(0.128) H25C(0.128) H45A(0.143) H45B(0.143) H45C(0.143) H55A(0.159)
 H55B(0.159) H55C(0.159) H7A(0.18) H7B(0.18) H7C(0.18) H56A(0.143) H56B(0.143)
 H56C(0.143) H46A(0.116) H46B(0.116) H46C(0.116) H6A(0.178) H6B(0.178)
 H6C(0.178) H1SA(0.045) H1SB(0.045) H2SA(0.065) H2SB(0.065) H31A(0.087)
 H31B(0.087) H36A(0.123) H36B(0.123) H36C(0.123) H7SA(0.123) H7SB(0.123)
 H7SC(0.123) H15A(0.108) H15B(0.108) H15C(0.108) H17A(0.098) H17B(0.098)
 H17C(0.098) H33A(0.16) H33B(0.16) H33C(0.16) H34A(0.308) H34B(0.308)
 H34C(0.308) H57A(0.167) H57B(0.167) H57C(0.167) H32S(0.128) H33D(0.43)
 H33E(0.43) H33F(0.43) H8A(0.169) H34D(0.309) H34E(0.309) H34F(0.309)
 H31C(0.087) H31D(0.087) H16D(0.135) H16E(0.135) H16F(0.135) H17D(0.166)
 H17E(0.166) H17F(0.166) H15D(0.125) H15E(0.125) H15F(0.125) H56D(0.209)
 H56E(0.209) H56F(0.209) H57D(0.204) H57E(0.204) H57F(0.204) H55D(0.207)
 H55E(0.207) H55F(0.207) H41T(0.065) H43T(0.078) H42A(0.065) H42B(0.065)
 H45D(0.099) H45E(0.099) H45F(0.099) H44A(0.184) H44B(0.184) H44C(0.184)
 H22A(0.077) H22B(0.077) H23T(0.088) H25D(0.195) H25E(0.195) H25F(0.195)
 H24A(0.186) H24B(0.186) H24C(0.186) H2(0.106) H1A(0.099) H1B(0.099) H1C(0.099)
 H9A(0.106) H9B(0.106) H10A(0.201) H10B(0.201) H10C(0.201)
 Fixed X: H66A(0.6823) H66B(0.6701) H66C(0.7853) H67A(0.59) H67B(0.5504)
 H67C(0.565) H65A(0.8271) H65B(0.7115) H65C(0.7504) H77A(1.06) H77B(1.037)
 H77C(0.9421) H76A(1.0814) H76B(1.1215) H76C(1.1469) H27A(0.5741) H27B(0.5191)
 H27C(0.6311) H37A(0.9008) H37B(0.8875) H37C(0.8033) H75A(0.8403) H75B(0.9324)
 H75C(0.8931) H26A(0.3625) H26B(0.3563) H26C(0.4073) H5S(0.8178) H47A(1.3014)
 H47B(1.3959) H47C(1.2774) H4SA(0.6393) H4SB(0.6418) H5A(0.7628) H5B(0.6838)
 H5C(0.6923) H35A(0.9108) H35B(0.9451) H35C(0.8288) H16A(0.4044) H16B(0.2795)
 H16C(0.3433) H6SA(0.6684) H6SB(0.7714) H6SC(0.6786) H25A(0.5657) H25B(0.4537)
 H25C(0.4597) H45A(1.344) H45B(1.4603) H45C(1.4061) H55A(0.7178) H55B(0.787)
 H55C(0.8378) H7A(0.5566) H7B(0.6059) H7C(0.6821) H56A(0.8902) H56B(0.8417)
 H56C(0.8051) H46A(1.431) H46B(1.4896) H46C(1.3888) H6A(0.5006) H6B(0.4872)
 H6C(0.4438) H1SA(0.9969) H1SB(1.0957) H2SA(1.1175) H2SB(1.0103) H31A(0.3887)
 H31B(0.4515) H36A(1.0851) H36B(1.099) H36C(1.0683) H7SA(0.8739) H7SB(0.894)
 H7SC(0.7961) H15A(0.3713) H15B(0.2867) H15C(0.4102) H17A(0.2637) H17B(0.2019)
 H17C(0.2692) H33A(0.2924) H33B(0.2555) H33C(0.3757) H34A(0.2518) H34B(0.1792)
 H34C(0.2292) H57A(0.6266) H57B(0.667) H57C(0.5803) H32S(0.3614) H33D(0.4678)
 H33E(0.514) H33F(0.397) H8A(0.4602) H34D(0.2512) H34E(0.3058) H34F(0.3392)
 H31C(0.3649) H31D(0.4262) H16D(0.3581) H16E(0.2461) H16F(0.2912) H17D(0.2855)
 H17E(0.2334) H17F(0.3399) H15D(0.4314) H15E(0.3342) H15F(0.4468) H56D(0.7809)
 H56E(0.7462) H56F(0.6585) H57D(0.5929) H57E(0.677) H57F(0.679) H55D(0.8548)
 H55E(0.8664) H55F(0.894) H41T(0.2948) H43T(0.3619) H42A(0.449) H42B(0.338)
 H45D(0.3662) H45E(0.3636) H45F(0.4651) H44A(0.1832) H44B(0.198) H44C(0.1944)
 H22A(0.2593) H22B(0.2538) H23T(0.0751) H25D(0.2423) H25E(0.135) H25F(0.2177)
 H24A(0.1338) H24B(0.0449) H24C(0.0282) H2(0.0967) H1A(-0.0696) H1B(-0.0521)
 H1C(-0.0902) H9A(0.0279) H9B(0.083) H10A(0.1228) H10B(0.0987) H10C(0.2044)
 Fixed Y: H66A(0.4643) H66B(0.5759) H66C(0.5677) H67A(0.4769) H67B(0.5201)
 H67C(0.4096) H65A(0.677) H65B(0.6842) H65C(0.6411) H77A(0.2042) H77B(0.121)
 H77C(0.1253) H76A(0.3604) H76B(0.2642) H76C(0.3479) H27A(0.627) H27B(0.6778)
 H27C(0.6677) H37A(0.6847) H37B(0.7958) H37C(0.6988) H75A(0.1467) H75B(0.1422)
 H75C(0.2391) H26A(0.4088) H26B(0.5201) H26C(0.4635) H5S(0.0196) H47A(0.6732)
 H47B(0.7828) H47C(0.7789) H4SA(0.0111) H4SB(0.0404) H5A(-0.0403) H5B(-0.1586)
 H5C(-0.0851) H35A(0.8944) H35B(0.8488) H35C(0.7943) H16A(0.259) H16B(0.2)
 H16C(0.281) H6SA(-0.1295) H6SB(-0.145) H6SC(-0.1419) H25A(0.5728) H25B(0.5853)
 H25C(0.4725) H45A(0.893) H45B(0.8928) H45C(0.8547) H55A(0.4898) H55B(0.4561)
 H55C(0.5034) H7A(-0.0404) H7B(-0.1302) H7C(-0.0109) H56A(0.3459) H56B(0.3135)
 H56C(0.2323) H46A(0.6791) H46B(0.7195) H46C(0.6143) H6A(-0.1169) H6B(-0.1975)
 H6C(-0.1038) H1SA(0.7416) H1SB(0.7424) H2SA(0.5453) H2SB(0.4974) H31A(0.2271)
 H31B(0.189) H36A(0.7676) H36B(0.8326) H36C(0.8772) H7SA(0.1236) H7SB(0.0162)
 H7SC(0.0327) H15A(-0.0111) H15B(0.0159) H15C(0.0668) H17A(0.1571) H17B(0.0742)
 H17C(0.0428) H33A(0.0853) H33B(-0.0321) H33C(0.0266) H34A(0.1182) H34B(0.0316)
 H34C(0.1502) H57A(0.2087) H57B(0.3009) H57C(0.3009) H32S(0.0244) H33D(-0.001)
 H33E(0.1223) H33F(0.0562) H8A(0.0567) H34D(-0.0341) H34E(-0.039) H34F(-0.0869)
 H31C(0.1596) H31D(0.2299) H16D(0.2967) H16E(0.2095) H16F(0.222) H17D(0.048)
 H17E(0.014) H17F(-0.0051) H15D(0.0981) H15E(0.1322) H15F(0.2187) H56D(0.2126)
 H56E(0.2315) H56F(0.1854) H57D(0.3383) H57E(0.3877) H57F(0.4526) H55D(0.4767)
 H55E(0.4141) H55F(0.3801) H41T(0.3009) H43T(0.2207) H42A(0.3825) H42B(0.3998)
 H45D(0.4036) H45E(0.2983) H45F(0.3661) H44A(0.203) H44B(0.1982) H44C(0.3023)
 H22A(0.5959) H22B(0.6467) H23T(0.6365) H25D(0.7872) H25E(0.7979) H25F(0.7808)
 H24A(0.5882) H24B(0.6393) H24C(0.5283) H2(0.1399) H1A(0.0759) H1B(0.0025)
 H1C(0.0967) H9A(0.275) H9B(0.2589) H10A(0.0353) H10B(0.1135) H10C(0.1519)
 Fixed Z: H66A(1.0286) H66B(1.0386) H66C(1.0493) H67A(0.8783) H67B(0.9341)
 H67C(0.9261) H65A(0.9753) H65B(0.9651) H65C(0.9088) H77A(0.8669) H77B(0.8048)
 H77C(0.8344) H76A(0.7589) H76B(0.7575) H76C(0.8197) H27A(0.83) H27B(0.7832)
 H27C(0.7806) H37A(0.7006) H37B(0.712) H37C(0.7245) H75A(0.7397) H75B(0.7077)
 H75C(0.7108) H26A(0.7246) H26B(0.7504) H26C(0.7951) H5S(0.9079) H47A(0.8111)
 H47B(0.8272) H47C(0.8239) H4SA(0.8801) H4SB(0.9499) H5A(0.7412) H5B(0.7213)
 H5C(0.7843) H35A(0.8167) H35B(0.8724) H35C(0.8279) H16A(0.9095) H16B(0.883)
 H16C(0.8506) H6SA(0.9484) H6SB(0.9324) H6SC(0.8806) H25A(0.6745) H25B(0.6736)
 H25C(0.652) H45A(0.9334) H45B(0.9337) H45C(0.9845) H55A(0.5989) H55B(0.5569)
 H55C(0.6278) H7A(0.6243) H7B(0.6251) H7C(0.6449) H56A(0.6312) H56B(0.5598)
 H56C(0.5989) H46A(0.9576) H46B(0.9087) H46C(0.8886) H6A(0.76) H6B(0.6986)
 H6C(0.6969) H1SA(1.0092) H1SB(1.0411) H2SA(0.7812) H2SB(0.7531) H31A(0.6612)
 H31B(0.6178) H36A(0.7715) H36B(0.8381) H36C(0.7813) H7SA(1.0068) H7SB(1.0049)
 H7SC(1.0274) H15A(0.835) H15B(0.8671) H15C(0.9005) H17A(0.7586) H17B(0.7906)
 H17C(0.7466) H33A(0.5448) H33B(0.5509) H33C(0.5513) H34A(0.6911) H34B(0.6309)
 H34C(0.6287) H57A(0.5441) H57B(0.5125) H57C(0.5495) H32S(0.6549) H33D(0.5387)
 H33E(0.5481) H33F(0.5066) H8A(0.6229) H34D(0.5635) H34E(0.6293) H34F(0.572)
 H31C(0.6646) H31D(0.6271) H16D(0.8556) H16E(0.8483) H16F(0.7907) H17D(0.7611)
 H17E(0.8135) H17F(0.8067) H15D(0.9155) H15E(0.9266) H15F(0.9342) H56D(0.5952)
 H56E(0.5299) H56F(0.5639) H57D(0.5629) H57E(0.5276) H57F(0.5917) H55D(0.6333)
 H55E(0.5722) H55F(0.6335) H41T(0.5899) H43T(0.4708) H42A(0.5462) H42B(0.5363)
 H45D(0.4296) H45E(0.3881) H45F(0.4427) H44A(0.4718) H44B(0.4051) H44C(0.4447)
 H22A(0.6299) H22B(0.6959) H23T(0.6492) H25D(0.6787) H25E(0.645) H25F(0.6081)
 H24A(0.5422) H24B(0.5449) H24C(0.5594) H2(0.5458) H1A(0.6047) H1B(0.5498)
 H1C(0.539) H9A(0.5922) H9B(0.6546) H10A(0.6199) H10B(0.6693) H10C(0.6475)
;
_atom_sites_solution_hydrogens   mixed
_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
La1 La 1.03257(3) 0.57144(3) 0.93069(2) 0.02251(12) Uani 1 1 d . . . . .
Cr1 Cr 0.69895(7) 0.22834(7) 0.85061(4) 0.0243(2) Uani 1 1 d D . . . .
Cr2 Cr 0.77867(7) 0.43768(7) 0.79097(4) 0.0246(2) Uani 1 1 d . . . . .
Cr3 Cr 0.56271(9) 0.23989(8) 0.72313(5) 0.0344(3) Uani 1 1 d . . . . .
P63 P 0.78664(11) 0.45810(11) 0.93342(7) 0.0200(3) Uani 1 1 d . . . . .
P73 P 0.93810(12) 0.32870(12) 0.83608(7) 0.0254(3) Uani 1 1 d . . . . .
O21 O 0.6645(3) 0.4967(3) 0.78558(19) 0.0281(9) Uani 1 1 d . . . . .
O60 O 0.7191(3) 0.3445(3) 0.91749(19) 0.0250(9) Uani 1 1 d . . . . .
O1 O 0.6823(3) 0.3024(3) 0.7901(2) 0.0299(10) Uani 1 1 d . . . . .
O71 O 0.8469(3) 0.2590(3) 0.85473(19) 0.0267(9) Uani 1 1 d . . . . .
O32 O 0.8629(4) 0.5783(4) 0.7828(2) 0.0361(11) Uani 1 1 d . . . . .
O11 O 0.5481(3) 0.1762(3) 0.8525(2) 0.0361(11) Uani 1 1 d . . . . .
O61 O 0.8244(3) 0.4925(3) 0.87950(17) 0.0227(9) Uani 1 1 d . . . . .
O72 O 1.0249(4) 0.3966(3) 0.8922(2) 0.0330(10) Uani 1 1 d . . . . .
O62 O 0.8892(3) 0.4863(3) 0.98247(17) 0.0213(8) Uani 1 1 d . . . . .
O2 O 0.6727(4) 0.0930(3) 0.7945(2) 0.0351(11) Uani 1 1 d . . . . .
O3S O 0.7274(4) 0.1587(3) 0.9224(2) 0.0296(10) Uani 1 1 d D . . . .
H3S H 0.740(5) 0.1934(16) 0.9600(6) 0.044 Uiso 1 1 d DR . . . .
O41 O 1.2171(3) 0.7192(3) 0.9626(2) 0.0328(10) Uani 1 1 d . . . . .
O3 O 0.5674(5) 0.0979(4) 0.7119(2) 0.0626(18) Uani 1 1 d . . . . .
O70 O 0.9052(4) 0.3972(4) 0.7980(2) 0.0401(12) Uani 1 1 d . . . . .
O42 O 1.1793(4) 0.6046(4) 0.8761(2) 0.0390(12) Uani 1 1 d . . . . .
O51 O 0.7600(5) 0.4070(5) 0.7035(2) 0.0530(14) Uani 1 1 d . . . . .
O22 O 0.5300(4) 0.3661(4) 0.7198(2) 0.0448(13) Uani 1 1 d . . . . .
O31 O 0.9883(4) 0.6751(4) 0.8662(2) 0.0441(13) Uani 1 1 d . . . . .
C66 C 0.7120(6) 0.5356(6) 1.0247(3) 0.0428(18) Uani 1 1 d . . . . .
H66A H 0.6823 0.4643 1.0286 0.064 Uiso 1 1 calc R . . . .
H66B H 0.6701 0.5759 1.0386 0.064 Uiso 1 1 calc R . . . .
H66C H 0.7853 0.5677 1.0493 0.064 Uiso 1 1 calc R . . . .
O12 O 0.4607(4) 0.2081(4) 0.7717(3) 0.0538(15) Uani 1 1 d . . . . .
O52 O 0.6375(5) 0.2532(5) 0.6597(2) 0.0576(15) Uani 1 1 d . . . . .
C3 C 0.6185(6) 0.0548(5) 0.7421(3) 0.0356(15) Uani 1 1 d . . . . .
C67 C 0.5930(5) 0.4802(6) 0.9209(3) 0.0394(16) Uani 1 1 d . . . . .
H67A H 0.5900 0.4769 0.8783 0.059 Uiso 1 1 calc R . . . .
H67B H 0.5504 0.5201 0.9341 0.059 Uiso 1 1 calc R . . . .
H67C H 0.5650 0.4096 0.9261 0.059 Uiso 1 1 calc R . . . .
C65 C 0.7535(6) 0.6438(5) 0.9513(4) 0.048(2) Uani 1 1 d . . . . .
H65A H 0.8271 0.6770 0.9753 0.071 Uiso 1 1 calc R . . . .
H65B H 0.7115 0.6842 0.9651 0.071 Uiso 1 1 calc R . . . .
H65C H 0.7504 0.6411 0.9088 0.071 Uiso 1 1 calc R . . . .
C23 C 0.5724(5) 0.4588(5) 0.7510(3) 0.0319(14) Uani 1 1 d . . . . .
C13 C 0.4668(5) 0.1793(5) 0.8208(4) 0.0398(17) Uani 1 1 d . . . . .
C64 C 0.7091(5) 0.5338(5) 0.9589(3) 0.0277(13) Uani 1 1 d . . . . .
C74 C 0.9898(5) 0.2453(6) 0.7929(3) 0.0360(16) Uani 1 1 d . . . . .
C77 C 1.0089(7) 0.1669(7) 0.8279(5) 0.060(2) Uani 1 1 d . . . . .
H77A H 1.0600 0.2042 0.8669 0.090 Uiso 1 1 calc R . . . .
H77B H 1.0370 0.1210 0.8048 0.090 Uiso 1 1 calc R . . . .
H77C H 0.9421 0.1253 0.8344 0.090 Uiso 1 1 calc R . . . .
C24 C 0.5067(6) 0.5282(6) 0.7450(3) 0.0420(18) Uani 1 1 d . . . . .
C76 C 1.0945(6) 0.3104(7) 0.7812(4) 0.049(2) Uani 1 1 d . . . . .
H76A H 1.0814 0.3604 0.7589 0.074 Uiso 1 1 calc R . . . .
H76B H 1.1215 0.2642 0.7575 0.074 Uiso 1 1 calc R . . . .
H76C H 1.1469 0.3479 0.8197 0.074 Uiso 1 1 calc R . . . .
C27 C 0.5627(6) 0.6346(5) 0.7886(4) 0.0461(19) Uani 1 1 d . . . . .
H27A H 0.5741 0.6270 0.8300 0.069 Uiso 1 1 calc R . . . .
H27B H 0.5191 0.6778 0.7832 0.069 Uiso 1 1 calc R . . . .
H27C H 0.6311 0.6677 0.7806 0.069 Uiso 1 1 calc R . . . .
C37 C 0.8781(8) 0.7324(7) 0.7263(4) 0.073(3) Uani 1 1 d . . . . .
H37A H 0.9008 0.6847 0.7006 0.109 Uiso 1 1 calc R . . . .
H37B H 0.8875 0.7958 0.7120 0.109 Uiso 1 1 calc R . . . .
H37C H 0.8033 0.6988 0.7245 0.109 Uiso 1 1 calc R . . . .
C75 C 0.9063(7) 0.1881(8) 0.7322(4) 0.071(3) Uani 1 1 d . . . . .
H75A H 0.8403 0.1467 0.7397 0.106 Uiso 1 1 calc R . . . .
H75B H 0.9324 0.1422 0.7077 0.106 Uiso 1 1 calc R . . . .
H75C H 0.8931 0.2391 0.7108 0.106 Uiso 1 1 calc R . . . .
C33 C 0.9305(5) 0.6634(5) 0.8150(3) 0.0345(16) Uani 1 1 d . . . . .
C44 C 1.3467(6) 0.7475(6) 0.9030(4) 0.050(2) Uani 1 1 d . . . . .
C53 C 0.7114(8) 0.3338(7) 0.6593(4) 0.053(2) Uani 1 1 d . . . . .
C43 C 1.2405(5) 0.6869(5) 0.9150(3) 0.0331(15) Uani 1 1 d . . . . .
C26 C 0.3986(6) 0.4755(7) 0.7546(5) 0.069(3) Uani 1 1 d . . . . .
H26A H 0.3625 0.4088 0.7246 0.104 Uiso 1 1 calc R . . . .
H26B H 0.3563 0.5201 0.7504 0.104 Uiso 1 1 calc R . . . .
H26C H 0.4073 0.4635 0.7951 0.104 Uiso 1 1 calc R . . . .
C5S C 0.7714(7) 0.0051(6) 0.9358(5) 0.059(2) Uani 1 1 d . . . . .
H5S H 0.8178 0.0196 0.9079 0.070 Uiso 1 1 calc R . . . .
C4 C 0.6081(7) -0.0552(6) 0.7121(4) 0.054(2) Uani 1 1 d . . . . .
C47 C 1.3287(8) 0.7454(9) 0.8350(5) 0.076(3) Uani 1 1 d . . . . .
H47A H 1.3014 0.6732 0.8111 0.114 Uiso 1 1 calc R . . . .
H47B H 1.3959 0.7828 0.8272 0.114 Uiso 1 1 calc R . . . .
H47C H 1.2774 0.7789 0.8239 0.114 Uiso 1 1 calc R . . . .
C4S C 0.6856(6) 0.0499(5) 0.9208(3) 0.0392(17) Uani 1 1 d D . . . .
H4SA H 0.6393 0.0111 0.8801 0.047 Uiso 1 1 calc R . . . .
H4SB H 0.6418 0.0404 0.9499 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6941(8) -0.0876(6) 0.7423(4) 0.064(3) Uani 1 1 d . . . . .
H5A H 0.7628 -0.0403 0.7412 0.095 Uiso 1 1 calc R . . . .
H5B H 0.6838 -0.1586 0.7213 0.095 Uiso 1 1 calc R . . . .
H5C H 0.6923 -0.0851 0.7843 0.095 Uiso 1 1 calc R . . . .
C34 C 0.9438(6) 0.7598(6) 0.7904(4) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.9034(9) 0.8308(7) 0.8305(5) 0.074(3) Uani 1 1 d . . . . .
H35A H 0.9108 0.8944 0.8167 0.111 Uiso 1 1 calc R . . . .
H35B H 0.9451 0.8488 0.8724 0.111 Uiso 1 1 calc R . . . .
H35C H 0.8288 0.7943 0.8279 0.111 Uiso 1 1 calc R . . . .
C16 C 0.347(2) 0.228(2) 0.8725(16) 0.066(7) Uani 0.333(15) 1 d . . P A 1
H16A H 0.4044 0.2590 0.9095 0.099 Uiso 0.333(15) 1 calc R . P A 1
H16B H 0.2795 0.2000 0.8830 0.099 Uiso 0.333(15) 1 calc R . P A 1
H16C H 0.3433 0.2810 0.8506 0.099 Uiso 0.333(15) 1 calc R . P A 1
C14 C 0.367(3) 0.138(2) 0.8319(12) 0.051(6) Uani 0.333(15) 1 d . . P A 1
C6S C 0.7175(9) -0.1136(7) 0.9232(5) 0.078(3) Uani 1 1 d . . . . .
H6SA H 0.6684 -0.1295 0.9484 0.117 Uiso 1 1 calc R . . . .
H6SB H 0.7714 -0.1450 0.9324 0.117 Uiso 1 1 calc R . . . .
H6SC H 0.6786 -0.1419 0.8806 0.117 Uiso 1 1 calc R . . . .
C54 C 0.735(2) 0.347(2) 0.607(2) 0.089(8) Uani 0.397(19) 1 d . . P B 1
C25 C 0.4954(10) 0.5408(9) 0.6804(4) 0.086(4) Uani 1 1 d . . . . .
H25A H 0.5657 0.5728 0.6745 0.128 Uiso 1 1 calc R . . . .
H25B H 0.4537 0.5853 0.6736 0.128 Uiso 1 1 calc R . . . .
H25C H 0.4597 0.4725 0.6520 0.128 Uiso 1 1 calc R . . . .
C45 C 1.3933(8) 0.8564(8) 0.9420(6) 0.096(4) Uani 1 1 d . . . . .
H45A H 1.3440 0.8930 0.9334 0.143 Uiso 1 1 calc R . . . .
H45B H 1.4603 0.8928 0.9337 0.143 Uiso 1 1 calc R . . . .
H45C H 1.4061 0.8547 0.9845 0.143 Uiso 1 1 calc R . . . .
C55 C 0.773(3) 0.460(2) 0.5967(15) 0.106(9) Uani 0.397(19) 1 d . . P B 1
H55A H 0.7178 0.4898 0.5989 0.159 Uiso 0.397(19) 1 calc R . P B 1
H55B H 0.7870 0.4561 0.5569 0.159 Uiso 0.397(19) 1 calc R . P B 1
H55C H 0.8378 0.5034 0.6278 0.159 Uiso 0.397(19) 1 calc R . P B 1
C7 C 0.6137(13) -0.0596(10) 0.6454(5) 0.120(6) Uani 1 1 d . . . . .
H7A H 0.5566 -0.0404 0.6243 0.180 Uiso 1 1 calc R . . . .
H7B H 0.6059 -0.1302 0.6251 0.180 Uiso 1 1 calc R . . . .
H7C H 0.6821 -0.0109 0.6449 0.180 Uiso 1 1 calc R . . . .
C56 C 0.827(3) 0.306(3) 0.5984(15) 0.095(8) Uani 0.397(19) 1 d . . P B 1
H56A H 0.8902 0.3459 0.6312 0.143 Uiso 0.397(19) 1 calc R . P B 1
H56B H 0.8417 0.3135 0.5598 0.143 Uiso 0.397(19) 1 calc R . P B 1
H56C H 0.8051 0.2323 0.5989 0.143 Uiso 0.397(19) 1 calc R . P B 1
C46 C 1.4210(7) 0.6842(9) 0.9157(5) 0.077(3) Uani 1 1 d . . . . .
H46A H 1.4310 0.6791 0.9576 0.116 Uiso 1 1 calc R . . . .
H46B H 1.4896 0.7195 0.9087 0.116 Uiso 1 1 calc R . . . .
H46C H 1.3888 0.6143 0.8886 0.116 Uiso 1 1 calc R . . . .
C6 C 0.5000(10) -0.1247(7) 0.7174(7) 0.119(6) Uani 1 1 d . . . . .
H6A H 0.5006 -0.1169 0.7600 0.178 Uiso 1 1 calc R . . . .
H6B H 0.4872 -0.1975 0.6986 0.178 Uiso 1 1 calc R . . . .
H6C H 0.4438 -0.1038 0.6969 0.178 Uiso 1 1 calc R . . . .
O1S O 1.0312(3) 0.7024(3) 1.02111(19) 0.0301(10) Uani 1 1 d . . . . .
H1SA H 0.9969 0.7416 1.0092 0.045 Uiso 1 1 d GR . . . .
H1SB H 1.0957 0.7424 1.0411 0.045 Uiso 1 1 d GR . . . .
O2S O 1.0676(4) 0.5427(4) 0.7525(2) 0.0431(10) Uani 1 1 d . . . . .
H2SA H 1.1175 0.5453 0.7812 0.065 Uiso 1 1 d G . . . .
H2SB H 1.0103 0.4974 0.7531 0.065 Uiso 1 1 d G . . . .
N31S N 0.427(4) 0.178(4) 0.654(4) 0.073(3) Uani 0.368(15) 1 d D . P C 1
H31A H 0.3887 0.2271 0.6612 0.087 Uiso 0.368(15) 1 calc R . P C 1
H31B H 0.4515 0.1890 0.6178 0.087 Uiso 0.368(15) 1 calc R . P C 1
C36 C 1.0591(7) 0.8140(8) 0.7958(5) 0.082(4) Uani 1 1 d . . . . .
H36A H 1.0851 0.7676 0.7715 0.123 Uiso 1 1 calc R . . . .
H36B H 1.0990 0.8326 0.8381 0.123 Uiso 1 1 calc R . . . .
H36C H 1.0683 0.8772 0.7813 0.123 Uiso 1 1 calc R . . . .
C7S C 0.8398(8) 0.0481(8) 0.9992(5) 0.082(3) Uani 1 1 d . . . . .
H7SA H 0.8739 0.1236 1.0068 0.123 Uiso 1 1 calc R . . . .
H7SB H 0.8940 0.0162 1.0049 0.123 Uiso 1 1 calc R . . . .
H7SC H 0.7961 0.0327 1.0274 0.123 Uiso 1 1 calc R . . . .
C15 C 0.358(2) 0.043(2) 0.8614(17) 0.072(8) Uani 0.333(15) 1 d . . P A 1
H15A H 0.3713 -0.0111 0.8350 0.108 Uiso 0.333(15) 1 calc R . P A 1
H15B H 0.2867 0.0159 0.8671 0.108 Uiso 0.333(15) 1 calc R . P A 1
H15C H 0.4102 0.0668 0.9005 0.108 Uiso 0.333(15) 1 calc R . P A 1
C17 C 0.2657(19) 0.099(2) 0.7767(14) 0.066(7) Uani 0.333(15) 1 d . . P A 1
H17A H 0.2637 0.1571 0.7586 0.098 Uiso 0.333(15) 1 calc R . P A 1
H17B H 0.2019 0.0742 0.7906 0.098 Uiso 0.333(15) 1 calc R . P A 1
H17C H 0.2692 0.0428 0.7466 0.098 Uiso 0.333(15) 1 calc R . P A 1
C33S C 0.314(3) 0.035(2) 0.5636(11) 0.107(9) Uani 0.368(15) 1 d D . P C 1
H33A H 0.2924 0.0853 0.5448 0.160 Uiso 0.368(15) 1 calc R . P C 1
H33B H 0.2555 -0.0321 0.5509 0.160 Uiso 0.368(15) 1 calc R . P C 1
H33C H 0.3757 0.0266 0.5513 0.160 Uiso 0.368(15) 1 calc R . P C 1
C34S C 0.241(3) 0.096(4) 0.647(2) 0.205(18) Uani 0.368(15) 1 d D . P C 1
H34A H 0.2518 0.1182 0.6911 0.308 Uiso 0.368(15) 1 calc R . P C 1
H34B H 0.1792 0.0316 0.6309 0.308 Uiso 0.368(15) 1 calc R . P C 1
H34C H 0.2292 0.1502 0.6287 0.308 Uiso 0.368(15) 1 calc R . P C 1
C57 C 0.643(3) 0.283(3) 0.5476(13) 0.111(10) Uani 0.397(19) 1 d . . P B 1
H57A H 0.6266 0.2087 0.5441 0.167 Uiso 0.397(19) 1 calc R . P B 1
H57B H 0.6670 0.3009 0.5125 0.167 Uiso 0.397(19) 1 calc R . P B 1
H57C H 0.5803 0.3009 0.5495 0.167 Uiso 0.397(19) 1 calc R . P B 1
C32S C 0.343(3) 0.075(2) 0.6338(11) 0.107(8) Uani 0.368(15) 1 d D . P C 1
H32S H 0.3614 0.0244 0.6549 0.128 Uiso 0.368(15) 1 calc R . P C 1
C33T C 0.450(4) 0.062(3) 0.5429(18) 0.29(2) Uani 0.632(15) 1 d D . P C 2
H33D H 0.4678 -0.0010 0.5387 0.430 Uiso 0.632(15) 1 calc R . P C 2
H33E H 0.5140 0.1223 0.5481 0.430 Uiso 0.632(15) 1 calc R . P C 2
H33F H 0.3970 0.0562 0.5066 0.430 Uiso 0.632(15) 1 calc R . P C 2
C8A C 0.406(2) 0.0769(16) 0.5982(11) 0.141(7) Uani 0.632(15) 1 d D . P C 2
H8A H 0.4602 0.0567 0.6229 0.169 Uiso 0.632(15) 1 calc R . P C 2
C34T C 0.317(3) -0.031(2) 0.5900(15) 0.206(13) Uani 0.632(15) 1 d D . P C 2
H34D H 0.2512 -0.0341 0.5635 0.309 Uiso 0.632(15) 1 calc R . P C 2
H34E H 0.3058 -0.0390 0.6293 0.309 Uiso 0.632(15) 1 calc R . P C 2
H34F H 0.3392 -0.0869 0.5720 0.309 Uiso 0.632(15) 1 calc R . P C 2
N31T N 0.427(3) 0.174(2) 0.648(2) 0.073(3) Uani 0.632(15) 1 d D . P C 2
H31C H 0.3649 0.1596 0.6646 0.087 Uiso 0.632(15) 1 calc R . P C 2
H31D H 0.4262 0.2299 0.6271 0.087 Uiso 0.632(15) 1 calc R . P C 2
C14A C 0.3654(17) 0.1488(13) 0.8449(7) 0.061(4) Uani 0.667(15) 1 d . . P A 2
C16A C 0.3103(14) 0.2262(16) 0.8339(11) 0.090(5) Uani 0.667(15) 1 d . . P A 2
H16D H 0.3581 0.2967 0.8556 0.135 Uiso 0.667(15) 1 calc R . P A 2
H16E H 0.2461 0.2095 0.8483 0.135 Uiso 0.667(15) 1 calc R . P A 2
H16F H 0.2912 0.2220 0.7907 0.135 Uiso 0.667(15) 1 calc R . P A 2
C17A C 0.3002(15) 0.0419(15) 0.8028(10) 0.110(7) Uani 0.667(15) 1 d . . P A 2
H17D H 0.2855 0.0480 0.7611 0.166 Uiso 0.667(15) 1 calc R . P A 2
H17E H 0.2334 0.0140 0.8135 0.166 Uiso 0.667(15) 1 calc R . P A 2
H17F H 0.3399 -0.0051 0.8067 0.166 Uiso 0.667(15) 1 calc R . P A 2
C15A C 0.3973(12) 0.1495(15) 0.9112(8) 0.083(5) Uani 0.667(15) 1 d . . P A 2
H15D H 0.4314 0.0981 0.9155 0.125 Uiso 0.667(15) 1 calc R . P A 2
H15E H 0.3342 0.1322 0.9266 0.125 Uiso 0.667(15) 1 calc R . P A 2
H15F H 0.4468 0.2187 0.9342 0.125 Uiso 0.667(15) 1 calc R . P A 2
C56A C 0.730(3) 0.2334(19) 0.5692(12) 0.140(11) Uani 0.603(19) 1 d . . P B 2
H56D H 0.7809 0.2126 0.5952 0.209 Uiso 0.603(19) 1 calc R . P B 2
H56E H 0.7462 0.2315 0.5299 0.209 Uiso 0.603(19) 1 calc R . P B 2
H56F H 0.6585 0.1854 0.5639 0.209 Uiso 0.603(19) 1 calc R . P B 2
C54A C 0.7390(13) 0.3389(14) 0.5973(8) 0.061(6) Uani 0.603(19) 1 d . . P B 2
C57A C 0.666(2) 0.383(3) 0.5674(12) 0.136(11) Uani 0.603(19) 1 d . . P B 2
H57D H 0.5929 0.3383 0.5629 0.204 Uiso 0.603(19) 1 calc R . P B 2
H57E H 0.6770 0.3877 0.5276 0.204 Uiso 0.603(19) 1 calc R . P B 2
H57F H 0.6790 0.4526 0.5917 0.204 Uiso 0.603(19) 1 calc R . P B 2
C55A C 0.8472(19) 0.408(3) 0.6101(9) 0.138(14) Uani 0.603(19) 1 d . . P B 2
H55D H 0.8548 0.4767 0.6333 0.207 Uiso 0.603(19) 1 calc R . P B 2
H55E H 0.8664 0.4141 0.5722 0.207 Uiso 0.603(19) 1 calc R . P B 2
H55F H 0.8940 0.3801 0.6335 0.207 Uiso 0.603(19) 1 calc R . P B 2
O41T O 0.3431(14) 0.2868(14) 0.5771(7) 0.0431(10) Uani 0.286(6) 1 d D . P . .
H41T H 0.2948 0.3009 0.5899 0.065 Uiso 0.286(6) 1 calc GR . P . .
C43T C 0.339(2) 0.2820(17) 0.4714(8) 0.065(7) Uani 0.286(6) 1 d D . P . .
H43T H 0.3619 0.2207 0.4708 0.078 Uiso 0.286(6) 1 calc R . P . .
C42T C 0.371(2) 0.3462(17) 0.5345(8) 0.054(6) Uani 0.286(6) 1 d D . P . .
H42A H 0.4490 0.3825 0.5462 0.065 Uiso 0.286(6) 1 calc R . P . .
H42B H 0.3380 0.3998 0.5363 0.065 Uiso 0.286(6) 1 calc R . P . .
C45T C 0.388(3) 0.3430(19) 0.4292(10) 0.066(8) Uani 0.286(6) 1 d D . P . .
H45D H 0.3662 0.4036 0.4296 0.099 Uiso 0.286(6) 1 calc R . P . .
H45E H 0.3636 0.2983 0.3881 0.099 Uiso 0.286(6) 1 calc R . P . .
H45F H 0.4651 0.3661 0.4427 0.099 Uiso 0.286(6) 1 calc R . P . .
C44T C 0.218(2) 0.243(4) 0.4459(14) 0.123(15) Uani 0.286(6) 1 d D . P . .
H44A H 0.1832 0.2030 0.4718 0.184 Uiso 0.286(6) 1 calc R . P . .
H44B H 0.1980 0.1982 0.4051 0.184 Uiso 0.286(6) 1 calc R . P . .
H44C H 0.1944 0.3023 0.4447 0.184 Uiso 0.286(6) 1 calc R . P . .
C22T C 0.2109(14) 0.6015(14) 0.6557(10) 0.064(5) Uani 0.402(7) 1 d D . P . .
H22A H 0.2593 0.5959 0.6299 0.077 Uiso 0.402(7) 1 calc R . P . .
H22B H 0.2538 0.6467 0.6959 0.077 Uiso 0.402(7) 1 calc R . P . .
O21T O 0.1534(10) 0.5014(9) 0.6612(5) 0.0431(10) Uani 0.402(7) 1 d D . P . .
C23T C 0.1322(16) 0.6486(14) 0.6276(10) 0.074(6) Uani 0.402(7) 1 d D . P . .
H23T H 0.0751 0.6365 0.6492 0.088 Uiso 0.402(7) 1 calc R . P . .
C25T C 0.186(3) 0.7635(14) 0.6410(16) 0.130(12) Uani 0.402(7) 1 d D . P . .
H25D H 0.2423 0.7872 0.6787 0.195 Uiso 0.402(7) 1 calc R . P . .
H25E H 0.1350 0.7979 0.6450 0.195 Uiso 0.402(7) 1 calc R . P . .
H25F H 0.2177 0.7808 0.6081 0.195 Uiso 0.402(7) 1 calc R . P . .
C24T C 0.080(3) 0.597(2) 0.5631(10) 0.124(11) Uani 0.402(7) 1 d D . P . .
H24A H 0.1338 0.5882 0.5422 0.186 Uiso 0.402(7) 1 calc R . P . .
H24B H 0.0449 0.6393 0.5449 0.186 Uiso 0.402(7) 1 calc R . P . .
H24C H 0.0282 0.5283 0.5594 0.186 Uiso 0.402(7) 1 calc R . P . .
O4 O 0.1819(11) 0.3270(12) 0.6120(7) 0.0431(10) Uani 0.315(7) 1 d D . P D 2
C2 C 0.0676(18) 0.1447(14) 0.5819(12) 0.088(7) Uani 0.315(7) 1 d D . P D 2
H2 H 0.0967 0.1399 0.5458 0.106 Uiso 0.315(7) 1 calc R . P D 2
C1 C -0.0460(17) 0.0737(17) 0.5676(12) 0.066(7) Uani 0.315(7) 1 d D . P D 2
H1A H -0.0696 0.0759 0.6047 0.099 Uiso 0.315(7) 1 calc R . P D 2
H1B H -0.0521 0.0025 0.5498 0.099 Uiso 0.315(7) 1 calc R . P D 2
H1C H -0.0902 0.0967 0.5390 0.099 Uiso 0.315(7) 1 calc R . P D 2
C9 C 0.0861(19) 0.2550(14) 0.6123(14) 0.088(7) Uani 0.315(7) 1 d D . P D 2
H9A H 0.0279 0.2750 0.5922 0.106 Uiso 0.315(7) 1 calc R . P D 2
H9B H 0.0830 0.2589 0.6546 0.106 Uiso 0.315(7) 1 calc R . P D 2
C10 C 0.130(3) 0.108(3) 0.6349(18) 0.134(13) Uani 0.315(7) 1 d D . P D 2
H10A H 0.1228 0.0353 0.6199 0.201 Uiso 0.315(7) 1 calc R . P D 2
H10B H 0.0987 0.1135 0.6693 0.201 Uiso 0.315(7) 1 calc R . P D 2
H10C H 0.2044 0.1519 0.6475 0.201 Uiso 0.315(7) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La1 4.1864(7) 2_767 ?
La1 P63 3.2833(15) . ?
La1 P73 3.4118(16) . ?
La1 O61 2.673(4) . ?
La1 O72 2.412(5) . ?
La1 O62 2.491(4) 2_767 ?
La1 O62 2.594(4) . ?
La1 O41 2.603(4) . ?
La1 O42 2.554(5) . ?
La1 O31 2.387(5) . ?
La1 C43 2.946(6) . ?
La1 O1S 2.548(4) . ?
Cr1 O60 1.954(4) . ?
Cr1 O1 1.912(4) . ?
Cr1 O71 1.927(4) . ?
Cr1 O11 1.989(5) . ?
Cr1 O2 1.988(4) . ?
Cr1 O3S 2.113(4) . ?
Cr2 O21 1.980(4) . ?
Cr2 O1 1.940(4) . ?
Cr2 O32 2.012(4) . ?
Cr2 O61 1.978(4) . ?
Cr2 O70 1.977(5) . ?
Cr2 O51 1.962(5) . ?
Cr3 O1 1.892(4) . ?
Cr3 O3 1.977(5) . ?
Cr3 O22 1.960(5) . ?
Cr3 O12 1.963(6) . ?
Cr3 O52 1.960(6) . ?
Cr3 N31S 2.05(8) . ?
Cr3 N31T 2.13(5) . ?
P63 O60 1.508(4) . ?
P63 O61 1.547(4) . ?
P63 O62 1.532(4) . ?
P63 C64 1.824(6) . ?
P73 O71 1.522(4) . ?
P73 O72 1.522(5) . ?
P73 O70 1.525(5) . ?
P73 C74 1.803(7) . ?
O21 C23 1.260(7) . ?
O32 C33 1.258(8) . ?
O11 C13 1.236(8) . ?
O62 La1 2.491(4) 2_767 ?
O2 C3 1.233(8) . ?
O3S C4S 1.441(7) . ?
O41 C43 1.262(8) . ?
O3 C3 1.256(8) . ?
O42 C43 1.266(8) . ?
O51 C53 1.227(10) . ?
O22 C23 1.262(8) . ?
O31 C33 1.256(8) . ?
C66 C64 1.525(9) . ?
O12 C13 1.276(9) . ?
O52 C53 1.267(11) . ?
C3 C4 1.524(9) . ?
C67 C64 1.547(9) . ?
C65 C64 1.525(9) . ?
C23 C24 1.522(9) . ?
C13 C14 1.41(5) . ?
C13 C14A 1.57(2) . ?
C74 C77 1.531(11) . ?
C74 C76 1.553(10) . ?
C74 C75 1.545(10) . ?
C24 C27 1.518(10) . ?
C24 C26 1.521(12) . ?
C24 C25 1.533(12) . ?
C37 C34 1.511(11) . ?
C33 C34 1.528(9) . ?
C44 C43 1.551(9) . ?
C44 C47 1.553(13) . ?
C44 C45 1.499(12) . ?
C44 C46 1.564(13) . ?
C53 C54 1.35(5) . ?
C53 C54A 1.57(2) . ?
C5S C4S 1.511(11) . ?
C5S C6S 1.541(11) . ?
C5S C7S 1.501(14) . ?
C4 C5 1.493(11) . ?
C4 C7 1.565(14) . ?
C4 C6 1.547(15) . ?
C34 C35 1.542(13) . ?
C34 C36 1.503(11) . ?
C16 C14 1.57(3) . ?
C14 C15 1.57(3) . ?
C14 C17 1.58(3) . ?
C54 C55 1.58(3) . ?
C54 C56 1.57(3) . ?
C54 C57 1.59(3) . ?
N31S C32S 1.468(19) . ?
C33S C32S 1.567(18) . ?
C34S C32S 1.593(19) . ?
C33T C8A 1.538(18) . ?
C8A C34T 1.571(17) . ?
C8A N31T 1.528(18) . ?
C14A C16A 1.529(16) . ?
C14A C17A 1.526(17) . ?
C14A C15A 1.525(15) . ?
C56A C54A 1.463(18) . ?
C54A C57A 1.465(19) . ?
C54A C55A 1.443(19) . ?
O41T C42T 1.437(17) . ?
C43T C42T 1.488(17) . ?
C43T C45T 1.531(16) . ?
C43T C44T 1.545(19) . ?
C22T O21T 1.421(15) . ?
C22T C23T 1.535(16) . ?
C23T C25T 1.493(16) . ?
C23T C24T 1.483(17) . ?
O4 C9 1.392(16) . ?
C2 C1 1.507(17) . ?
C2 C9 1.500(17) . ?
C2 C10 1.617(19) . ?

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
P63 La1 La1 59.93(3) . 2_767 ?
P63 La1 P73 71.88(4) . . ?
P73 La1 La1 87.53(3) . 2_767 ?
O61 La1 La1 86.96(8) . 2_767 ?
O61 La1 P63 27.76(9) . . ?
O61 La1 P73 63.71(9) . . ?
O61 La1 C43 144.65(16) . . ?
O72 La1 La1 76.81(11) . 2_767 ?
O72 La1 P63 84.39(11) . . ?
O72 La1 P73 23.09(11) . . ?
O72 La1 O61 83.92(14) . . ?
O72 La1 O62 85.21(14) . . ?
O72 La1 O62 72.75(14) . 2_767 ?
O72 La1 O41 117.64(15) . . ?
O72 La1 O42 78.97(15) . . ?
O72 La1 C43 99.16(17) . . ?
O72 La1 O1S 145.88(14) . . ?
O62 La1 La1 33.79(9) . 2_767 ?
O62 La1 La1 35.40(9) 2_767 2_767 ?
O62 La1 P63 94.88(9) 2_767 . ?
O62 La1 P63 27.11(9) . . ?
O62 La1 P73 93.39(9) 2_767 . ?
O62 La1 P73 82.75(9) . . ?
O62 La1 O61 120.69(12) 2_767 . ?
O62 La1 O61 54.85(12) . . ?
O62 La1 O62 69.20(14) 2_767 . ?
O62 La1 O41 83.19(13) 2_767 . ?
O62 La1 O41 137.30(13) . . ?
O62 La1 O42 101.78(15) 2_767 . ?
O62 La1 C43 160.10(16) . . ?
O62 La1 C43 93.41(16) 2_767 . ?
O62 La1 O1S 77.26(13) 2_767 . ?
O41 La1 La1 112.63(10) . 2_767 ?
O41 La1 P63 155.73(11) . . ?
O41 La1 P73 132.32(11) . . ?
O41 La1 O61 152.98(13) . . ?
O41 La1 C43 25.34(16) . . ?
O42 La1 La1 135.74(12) . 2_767 ?
O42 La1 P63 151.66(11) . . ?
O42 La1 P73 84.28(11) . . ?
O42 La1 O61 126.49(14) . . ?
O42 La1 O62 163.65(15) . . ?
O42 La1 O41 50.66(15) . . ?
O42 La1 C43 25.34(17) . . ?
O31 La1 La1 147.45(13) . 2_767 ?
O31 La1 P63 93.69(12) . . ?
O31 La1 P73 102.81(14) . . ?
O31 La1 O61 70.98(14) . . ?
O31 La1 O72 122.34(17) . . ?
O31 La1 O62 163.38(16) . 2_767 ?
O31 La1 O62 116.11(15) . . ?
O31 La1 O41 83.16(16) . . ?
O31 La1 O42 76.52(18) . . ?
O31 La1 C43 78.01(18) . . ?
O31 La1 O1S 89.83(17) . . ?
C43 La1 La1 128.18(14) . 2_767 ?
C43 La1 P63 171.64(14) . . ?
C43 La1 P73 108.73(14) . . ?
O1S La1 La1 69.32(10) . 2_767 ?
O1S La1 P63 82.31(10) . . ?
O1S La1 P73 151.77(10) . . ?
O1S La1 O61 97.98(13) . . ?
O1S La1 O62 69.02(13) . . ?
O1S La1 O41 73.64(14) . . ?
O1S La1 O42 123.52(15) . . ?
O1S La1 C43 98.47(17) . . ?
O60 Cr1 O11 86.93(19) . . ?
O60 Cr1 O2 168.38(19) . . ?
O60 Cr1 O3S 81.30(17) . . ?
O1 Cr1 O60 94.72(18) . . ?
O1 Cr1 O71 92.19(18) . . ?
O1 Cr1 O11 97.12(19) . . ?
O1 Cr1 O2 96.39(19) . . ?
O1 Cr1 O3S 175.00(18) . . ?
O71 Cr1 O60 96.03(18) . . ?
O71 Cr1 O11 169.97(19) . . ?
O71 Cr1 O2 87.0(2) . . ?
O71 Cr1 O3S 85.25(18) . . ?
O11 Cr1 O3S 85.73(18) . . ?
O2 Cr1 O11 88.3(2) . . ?
O2 Cr1 O3S 87.78(18) . . ?
O21 Cr2 O32 82.52(19) . . ?
O1 Cr2 O21 91.87(18) . . ?
O1 Cr2 O32 172.20(19) . . ?
O1 Cr2 O61 96.54(17) . . ?
O1 Cr2 O70 95.4(2) . . ?
O1 Cr2 O51 94.9(2) . . ?
O61 Cr2 O21 90.84(18) . . ?
O61 Cr2 O32 88.98(18) . . ?
O70 Cr2 O21 172.7(2) . . ?
O70 Cr2 O32 90.3(2) . . ?
O70 Cr2 O61 87.3(2) . . ?
O51 Cr2 O21 92.4(2) . . ?
O51 Cr2 O32 80.0(2) . . ?
O51 Cr2 O61 168.0(2) . . ?
O51 Cr2 O70 87.9(2) . . ?
O1 Cr3 O3 96.2(2) . . ?
O1 Cr3 O22 96.37(19) . . ?
O1 Cr3 O12 94.8(2) . . ?
O1 Cr3 O52 97.7(2) . . ?
O1 Cr3 N31S 175.4(15) . . ?
O1 Cr3 N31T 178.3(12) . . ?
O3 Cr3 N31S 87(2) . . ?
O3 Cr3 N31T 85.6(12) . . ?
O22 Cr3 O3 167.5(2) . . ?
O22 Cr3 O12 87.3(2) . . ?
O22 Cr3 O52 93.1(3) . . ?
O22 Cr3 N31S 80(2) . . ?
O22 Cr3 N31T 81.9(12) . . ?
O12 Cr3 O3 91.0(3) . . ?
O12 Cr3 N31S 81.9(18) . . ?
O12 Cr3 N31T 85.2(10) . . ?
O52 Cr3 O3 85.9(3) . . ?
O52 Cr3 O12 167.4(2) . . ?
O52 Cr3 N31S 85.7(18) . . ?
O52 Cr3 N31T 82.4(10) . . ?
O60 P63 La1 130.45(18) . . ?
O60 P63 O61 112.4(2) . . ?
O60 P63 O62 113.3(2) . . ?
O60 P63 C64 108.3(3) . . ?
O61 P63 La1 53.62(15) . . ?
O61 P63 C64 109.4(3) . . ?
O62 P63 La1 50.52(15) . . ?
O62 P63 O61 104.1(2) . . ?
O62 P63 C64 109.2(3) . . ?
C64 P63 La1 121.2(2) . . ?
O71 P73 La1 109.52(17) . . ?
O71 P73 O72 109.2(2) . . ?
O71 P73 O70 113.2(3) . . ?
O71 P73 C74 107.3(3) . . ?
O72 P73 La1 38.42(19) . . ?
O72 P73 O70 109.6(3) . . ?
O72 P73 C74 108.5(3) . . ?
O70 P73 La1 75.0(2) . . ?
O70 P73 C74 108.9(3) . . ?
C74 P73 La1 137.4(2) . . ?
C23 O21 Cr2 128.6(4) . . ?
P63 O60 Cr1 132.2(3) . . ?
Cr1 O1 Cr2 125.5(2) . . ?
Cr3 O1 Cr1 118.2(2) . . ?
Cr3 O1 Cr2 116.4(2) . . ?
P73 O71 Cr1 142.1(3) . . ?
C33 O32 Cr2 139.7(4) . . ?
C13 O11 Cr1 132.4(5) . . ?
Cr2 O61 La1 117.05(17) . . ?
P63 O61 La1 98.63(18) . . ?
P63 O61 Cr2 135.5(2) . . ?
P73 O72 La1 118.5(3) . . ?
La1 O62 La1 110.80(14) 2_767 . ?
P63 O62 La1 102.38(19) . . ?
P63 O62 La1 141.6(2) . 2_767 ?
C3 O2 Cr1 130.5(4) . . ?
C4S O3S Cr1 126.9(4) . . ?
C43 O41 La1 92.7(4) . . ?
C3 O3 Cr3 134.5(5) . . ?
P73 O70 Cr2 128.5(3) . . ?
C43 O42 La1 95.0(4) . . ?
C53 O51 Cr2 138.3(6) . . ?
C23 O22 Cr3 133.1(4) . . ?
C33 O31 La1 139.1(5) . . ?
C13 O12 Cr3 131.4(5) . . ?
C53 O52 Cr3 125.3(6) . . ?
O2 C3 O3 125.1(6) . . ?
O2 C3 C4 118.0(6) . . ?
O3 C3 C4 116.9(6) . . ?
O21 C23 O22 124.4(6) . . ?
O21 C23 C24 119.0(6) . . ?
O22 C23 C24 116.6(6) . . ?
O11 C13 O12 125.0(7) . . ?
O11 C13 C14 122.0(12) . . ?
O11 C13 C14A 116.4(8) . . ?
O12 C13 C14 112.5(11) . . ?
O12 C13 C14A 118.5(8) . . ?
C66 C64 P63 109.2(5) . . ?
C66 C64 C67 108.5(5) . . ?
C67 C64 P63 108.6(5) . . ?
C65 C64 P63 109.8(5) . . ?
C65 C64 C66 110.7(6) . . ?
C65 C64 C67 110.0(6) . . ?
C77 C74 P73 108.8(5) . . ?
C77 C74 C76 110.2(6) . . ?
C77 C74 C75 110.2(7) . . ?
C76 C74 P73 110.4(5) . . ?
C75 C74 P73 107.7(5) . . ?
C75 C74 C76 109.6(7) . . ?
C23 C24 C26 109.8(6) . . ?
C23 C24 C25 105.2(7) . . ?
C27 C24 C23 111.4(6) . . ?
C27 C24 C26 111.1(7) . . ?
C27 C24 C25 108.8(7) . . ?
C26 C24 C25 110.4(8) . . ?
O32 C33 C34 118.0(6) . . ?
O31 C33 O32 124.7(6) . . ?
O31 C33 C34 117.3(6) . . ?
C43 C44 C47 109.2(7) . . ?
C43 C44 C46 106.3(6) . . ?
C47 C44 C46 106.2(8) . . ?
C45 C44 C43 111.2(7) . . ?
C45 C44 C47 111.8(9) . . ?
C45 C44 C46 111.9(9) . . ?
O51 C53 O52 124.0(8) . . ?
O51 C53 C54 115.8(14) . . ?
O51 C53 C54A 119.4(10) . . ?
O52 C53 C54 119.9(14) . . ?
O52 C53 C54A 116.6(9) . . ?
O41 C43 La1 62.0(3) . . ?
O41 C43 O42 121.6(6) . . ?
O41 C43 C44 120.2(6) . . ?
O42 C43 La1 59.7(3) . . ?
O42 C43 C44 118.2(6) . . ?
C44 C43 La1 176.7(5) . . ?
C4S C5S C6S 107.6(7) . . ?
C7S C5S C4S 114.7(8) . . ?
C7S C5S C6S 110.0(8) . . ?
C3 C4 C7 108.3(7) . . ?
C3 C4 C6 104.5(8) . . ?
C5 C4 C3 112.8(6) . . ?
C5 C4 C7 108.1(9) . . ?
C5 C4 C6 109.9(8) . . ?
C6 C4 C7 113.3(10) . . ?
O3S C4S C5S 112.6(6) . . ?
C37 C34 C33 111.5(7) . . ?
C37 C34 C35 108.6(8) . . ?
C33 C34 C35 106.2(7) . . ?
C36 C34 C37 111.6(8) . . ?
C36 C34 C33 109.1(7) . . ?
C36 C34 C35 109.7(8) . . ?
C13 C14 C16 108(2) . . ?
C13 C14 C15 112(2) . . ?
C13 C14 C17 118(2) . . ?
C16 C14 C15 112(3) . . ?
C16 C14 C17 101(3) . . ?
C15 C14 C17 106(3) . . ?
C53 C54 C55 119(3) . . ?
C53 C54 C56 110(3) . . ?
C53 C54 C57 116(3) . . ?
C55 C54 C57 103(2) . . ?
C56 C54 C55 104(2) . . ?
C56 C54 C57 103(2) . . ?
C32S N31S Cr3 132(6) . . ?
N31S C32S C33S 111(4) . . ?
N31S C32S C34S 104.5(17) . . ?
C33S C32S C34S 104.6(15) . . ?
C33T C8A C34T 104.5(14) . . ?
N31T C8A C33T 131(3) . . ?
N31T C8A C34T 124(2) . . ?
C8A N31T Cr3 125(3) . . ?
C16A C14A C13 107.1(13) . . ?
C17A C14A C13 101.6(12) . . ?
C17A C14A C16A 110.0(17) . . ?
C15A C14A C13 109.3(13) . . ?
C15A C14A C16A 113.1(16) . . ?
C15A C14A C17A 114.8(16) . . ?
C56A C54A C53 105.7(15) . . ?
C56A C54A C57A 118(2) . . ?
C57A C54A C53 104.1(13) . . ?
C55A C54A C53 107.5(13) . . ?
C55A C54A C56A 109(2) . . ?
C55A C54A C57A 111(2) . . ?
C42T C43T C45T 112.2(15) . . ?
C42T C43T C44T 111.1(17) . . ?
C45T C43T C44T 107.1(15) . . ?
O41T C42T C43T 113.5(15) . . ?
O21T C22T C23T 108.7(13) . . ?
C25T C23T C22T 108.6(14) . . ?
C24T C23T C22T 112.7(16) . . ?
C24T C23T C25T 114.8(16) . . ?
C1 C2 C10 104.7(15) . . ?
C9 C2 C1 113.5(15) . . ?
C9 C2 C10 102.1(15) . . ?
O4 C9 C2 114.8(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_database_code_depnum_ccdc_archive 'CCDC 999505'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cr6Gd2P4
_audit_creation_date             2014-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C92 H184 Cr6 Gd2 O44 P4, 2(C4 H9 O), H2 O, 2(O)'
_chemical_formula_sum            'C100 H204 Cr6 Gd2 O50 P4'
_chemical_formula_weight         2957.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr6 Gd2 O60 C100 H150 P4'
_chemical_oxdiff_usercomment     KH-50-3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8020(7)
_cell_length_b                   27.527(2)
_cell_length_c                   19.718(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.817(7)
_cell_angle_gamma                90
_cell_volume                     7452.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3966
_cell_measurement_temperature    150.03(18)
_cell_measurement_theta_max      26.1460
_cell_measurement_theta_min      3.4070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2100
_diffrn_reflns_av_unetI/netI     0.2458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      150.03(18)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   64.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   93.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -       20.8673   77.0000   30.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   63.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00   31.00   1.0000   12.6200
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -19.0000   60.0000 115
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0051689000
_diffrn_orient_matrix_UB_12      -0.0107149000
_diffrn_orient_matrix_UB_13      0.0328286000
_diffrn_orient_matrix_UB_21      -0.0050220000
_diffrn_orient_matrix_UB_22      0.0232381000
_diffrn_orient_matrix_UB_23      0.0149413000
_diffrn_orient_matrix_UB_31      -0.0511337000
_diffrn_orient_matrix_UB_32      -0.0033482000
_diffrn_orient_matrix_UB_33      -0.0018730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6450
_reflns_number_total             13614
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.292
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         13614
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      0.942
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.2048
_refine_special_details          
;
Different moieties of the multi-metal cluster and the crystallized solvent were disordered. 
The disorder of the methyl groups corresponding to the pivalate ligands was treated as a two part disorder.
The carbon-carbon distances of the disorder pivalates were restrained to be equal using SADI command. 
The ADPs were also restrained using RIGU command. 
The isopropyl amine ligand, a water molecule and the isobutyl alcohol were also disordered. 
As in the case of the pivalates they were treated as a 2 part disorder. In this case the C-C, C-N 
and the C-O distances were restrained using Dfix commands. 
The ADPs were restrained using RIGU command and constrained using EADP. 
The amount of solvent molecules was calculated using Squeeze. 
Squeeze results:
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.019  0.000  0.000       696       215 ' '
   2 -0.016  0.500  0.500       696       218 ' '

The 433 electrons per cell calculated correspond to 1 isobutanol and 2 water molecules 
per asymmetric unit.    
The hydrogens corresponding to a hydroxyl group were omitted  
but introduced in the formula. 
;
_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
 C52-C48A
 1.54 with sigma of 0.02
 C15A-C16A
 1.54 with sigma of 0.02
 C16A-C17A
 1.54 with sigma of 0.02
 C15A-C17A
 2.5 with sigma of 0.02
 C16A-C19A
 1.54 with sigma of 0.02
 C15A-C19A
 2.5 with sigma of 0.02
 C17A-C19A
 2.5 with sigma of 0.02
 O6A-C3A
 1.54 with sigma of 0.02
 C3A-C2A
 1.54 with sigma of 0.02
 C2A-C1A
 1.54 with sigma of 0.02
 C4A-C2A
 1.54 with sigma of 0.02
 C3A-C1A
 2.5 with sigma of 0.02
 C4A-C3A
 2.5 with sigma of 0.02
 C4A-C1A
 2.5 with sigma of 0.02
 C2A-O6A
 2.5 with sigma of 0.02
 O24-C57
 3 with sigma of 0.02
 C56-C57
 1.54 with sigma of 0.02
 C57-C56
 1.54 with sigma of 0.02
 C57-C58
 2.5 with sigma of 0.02
 C56-C58
 1.54 with sigma of 0.02
 C55-O24
 1.45 with sigma of 0.02
 C57-C55
 2.5 with sigma of 0.02
 C55-C56
 1.54 with sigma of 0.02
 C55-C58
 2.5 with sigma of 0.02
 C16-C17
 1.54 with sigma of 0.02
 C15-C16
 1.54 with sigma of 0.02
 C15-C17
 2.5 with sigma of 0.02
 C19-C16
 1.54 with sigma of 0.02
 C15-C19
 2.5 with sigma of 0.02
 C2-O6
 2.4 with sigma of 0.02
 C2-C4
 1.54 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 C3-C2
 1.54 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C2-C4
 1.54 with sigma of 0.02
 C4-C1
 2.5 with sigma of 0.02
 C1-C3
 2.5 with sigma of 0.02
 C3-C4
 2.5 with sigma of 0.02
 C38-C40
 1.54 with sigma of 0.02
 C38-C41
 1.54 with sigma of 0.02
 O7-C19
 3 with sigma of 0.02
 O7-C16
 2.4 with sigma of 0.02
 C15A-O7
 1.45 with sigma of 0.02
 C61-C60
 1.54 with sigma of 0.02
 C62-C61
 2.5 with sigma of 0.02
 C60-C62
 1.6 with sigma of 0.02
 C59-C61
 2.5 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C59-C62
 2.5 with sigma of 0.02
 C61-O23
 3 with sigma of 0.02
 O23-C60
 2.4 with sigma of 0.02
 O23-C59
 1.42 with sigma of 0.02
 C30-C36
 1.54 with sigma of 0.02
 C35-C30A
 1.54 with sigma of 0.02
 C6-C9
 1.54 with sigma of 0.02
 C50-C52 \\sim C52-C53 \\sim C50-C53
 with sigma of 0.02
 C48A-C50 \\sim C48A-C52 \\sim C48A-C53
 with sigma of 0.02
 C33-C31 \\sim C35-C33 \\sim C31-C35
 with sigma of 0.02
 C30A-C31 \\sim C30A-C33 \\sim C30A-C35
 with sigma of 0.02
 C16-C17 \\sim C16-C15 \\sim C16-C19
 with sigma of 0.02
 C48-C54 \\sim C48-C49 \\sim C48-C51
 with sigma of 0.02
 C51-C49 \\sim C54-C49 \\sim C54-C51
 with sigma of 0.02
 C2-C1 \\sim C2-C3 \\sim C2-C4
 with sigma of 0.02
 C11-C12 \\sim C11-C14 \\sim C11-C13
 with sigma of 0.02
 C13-C12 \\sim C12-C14 \\sim C14-C13
 with sigma of 0.02
 C8-C7 \\sim C9-C8 \\sim C7-C9
 with sigma of 0.02
 C46-C45 \\sim C44-C45 \\sim C44-C46
 with sigma of 0.02
 C43-C44 \\sim C43-C45 \\sim C43-C46
 with sigma of 0.02
 O6-C3 \\sim O6A-C3A
 with sigma of 0.02
 C30-C32 \\sim C30-C34 \\sim C30-C36
 with sigma of 0.02
 C6-C7 \\sim C6-C8 \\sim C6-C9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15A \\sim C15 \\sim C16 \\sim C16A \\sim C19A \\sim C19 \\sim C17 \\sim C17A:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4A \\sim C1 \\sim C2 \\sim C1A \\sim C3 \\sim O6 \\sim O6A \\sim C4 \\sim C3A:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1B \\sim O1C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O6A) = Uanis(O6)
Uanis(O1C) = Uanis(O23)
Uanis(O1B) = Uanis(O24)
4. Rigid body (RIGU) restrains
 C4A, C2A, C1A, C3A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C2, C1, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, O6, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, C15, C16, C17, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C48, C54, C51, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C48A, C47, C50, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C16A, C17A, C19A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C59, C61, C62, O23, C55, O24, C56, C58, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, C32, C34, C36, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C30A, C33, C35, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O24, C55, C57, C58, C56, O1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1B, O23, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C30A)=1-FVAR(1)
 Sof(C30)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C48A)=1-FVAR(2)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16A)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(3)
 Sof(O6A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(4)
 Sof(O6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(4)
 Sof(O24)=Sof(C55)=Sof(HI)=Sof(HJ)=Sof(C56)=Sof(HK)=Sof(C57)=Sof(HL)=Sof(HM)=
 Sof(HN)=Sof(C58)=Sof(HO)=Sof(HP)=Sof(HQ)=Sof(O1C)=1-FVAR(5)
 Sof(O23)=Sof(C59)=Sof(H)=Sof(HA)=Sof(C60)=Sof(HB)=Sof(C61)=Sof(HC)=Sof(HD)=
 Sof(HE)=Sof(C62)=Sof(HF)=Sof(HG)=Sof(HH)=Sof(O1B)=FVAR(5)
 Fixed Sof: O1A(0.5) H1AD(0.5) H1AE(0.5)
6.a Free rotating group:
 O1A(H1AD,H1AE)
6.b Rotating group:
 O12(H12A,H12B)
6.c Ternary CH refined with riding coordinates:
 C2(H2), C16(H16), C60(HB), C56(HK), C16A(H16A), C2A(H2A)
6.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C15(H15A,H15B), C59(H,HA), C55(HI,HJ), C15A(H15C,H15D), C3A(H3AA,
 H3AB)
6.e Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12C,H12D,H12E), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C61(HC,HD,HE), C62(HF,HG,HH), C57(HL,HM,HN), C58(HO,HP,HQ), C19A(H19D,
 H19E,H19F), C17A(H17D,H17E,H17F), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   mixed
_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
Gd1 Gd 0.42878(3) 0.51101(2) 0.08176(3) 0.03048(17) Uani 1 1 d . . . . .
Cr1 Cr 0.55536(9) 0.75537(7) 0.11185(10) 0.0417(5) Uani 1 1 d . . . . .
Cr2 Cr 0.64462(9) 0.66157(6) 0.03887(9) 0.0339(5) Uani 1 1 d . . . . .
Cr3 Cr 0.44908(9) 0.65087(6) 0.13174(9) 0.0307(4) Uani 1 1 d . . . . .
P1 P 0.62221(15) 0.57814(11) 0.15159(15) 0.0343(7) Uani 1 1 d . . . . .
P2 P 0.54050(15) 0.40000(10) 0.01630(14) 0.0278(7) Uani 1 1 d . . . . .
O1 O 0.5491(3) 0.6884(2) 0.0932(3) 0.0334(18) Uani 1 1 d . . . . .
O2 O 0.6981(4) 0.7596(3) 0.1251(4) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.7598(4) 0.6914(3) 0.0910(4) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.5527(5) 0.7746(3) 0.0155(4) 0.054(2) Uani 1 1 d . . . . .
O5 O 0.6427(4) 0.7167(3) -0.0251(4) 0.044(2) Uani 1 1 d . . . . .
O6 O 0.5635(18) 0.8335(10) 0.1206(13) 0.080(6) Uani 0.713(12) 1 d D . P A 1
O7 O 0.7372(4) 0.6271(3) -0.0247(4) 0.0416(19) Uani 1 1 d D . . . .
O8 O 0.3474(5) 0.4362(3) 0.1198(4) 0.050(2) Uani 1 1 d . . . . .
O9 O 0.4414(5) 0.4769(3) 0.1950(4) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.5252(3) 0.4545(2) 0.0281(3) 0.0320(17) Uani 1 1 d . . . . .
O11 O 0.4513(4) 0.3696(2) 0.0266(3) 0.0337(18) Uani 1 1 d . . . . .
O12 O 0.3143(4) 0.4851(2) -0.0118(4) 0.0390(19) Uani 1 1 d . . . . .
H12A H 0.2987 0.4545 -0.0072 0.058 Uiso 1 1 d GR . . . .
H12B H 0.3400 0.4881 -0.0505 0.058 Uiso 1 1 d GR . . . .
O13 O 0.5857(4) 0.5287(3) 0.1224(3) 0.0382(18) Uani 1 1 d . . . . .
O14 O 0.5411(4) 0.6061(3) 0.1805(3) 0.0393(19) Uani 1 1 d . . . . .
O15 O 0.6680(4) 0.6055(2) 0.0980(3) 0.0368(18) Uani 1 1 d . . . . .
O16 O 0.3029(4) 0.5462(3) 0.1299(4) 0.042(2) Uani 1 1 d . . . . .
O17 O 0.3370(4) 0.6197(3) 0.1733(4) 0.042(2) Uani 1 1 d . . . . .
O18 O 0.4295(3) 0.6021(2) 0.0568(3) 0.0279(16) Uani 1 1 d . . . . .
O19 O 0.4536(4) 0.6894(3) 0.2161(4) 0.050(2) Uani 1 1 d . . . . .
O20 O 0.5612(5) 0.7496(3) 0.2105(4) 0.058(2) Uani 1 1 d . . . . .
O21 O 0.3439(4) 0.6933(3) 0.0877(4) 0.041(2) Uani 1 1 d . . . . .
O22 O 0.4156(4) 0.7665(3) 0.1033(4) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.5694(17) 0.9105(9) 0.2751(11) 0.167(11) Uani 0.713(12) 1 d D . P A 1
H1A H 0.5307 0.9361 0.2532 0.250 Uiso 0.713(12) 1 calc R . P A 1
H1B H 0.6231 0.9243 0.3034 0.250 Uiso 0.713(12) 1 calc R . P A 1
H1C H 0.5302 0.8915 0.3026 0.250 Uiso 0.713(12) 1 calc R . P A 1
C2 C 0.6082(13) 0.8781(8) 0.2210(9) 0.134(7) Uani 0.713(12) 1 d D . P A 1
H2 H 0.6457 0.8513 0.2435 0.160 Uiso 0.713(12) 1 calc R . P A 1
C3 C 0.5223(11) 0.8574(7) 0.1755(10) 0.104(6) Uani 0.713(12) 1 d D . P A 1
H3A H 0.4862 0.8345 0.2006 0.125 Uiso 0.713(12) 1 calc R . P A 1
H3B H 0.4786 0.8831 0.1583 0.125 Uiso 0.713(12) 1 calc R . P A 1
C4 C 0.6739(13) 0.9077(8) 0.1799(11) 0.137(9) Uani 0.713(12) 1 d D . P A 1
H4A H 0.6374 0.9339 0.1577 0.206 Uiso 0.713(12) 1 calc R . P A 1
H4B H 0.6989 0.8873 0.1462 0.206 Uiso 0.713(12) 1 calc R . P A 1
H4C H 0.7270 0.9206 0.2097 0.206 Uiso 0.713(12) 1 calc R . P A 1
C5 C 0.7672(6) 0.7301(4) 0.1219(7) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.8666(7) 0.7471(4) 0.1530(6) 0.057(4) Uani 1 1 d D . . . .
C7 C 0.9390(6) 0.7067(4) 0.1591(6) 0.073(5) Uani 1 1 d . . . . .
H7A H 0.9164 0.6814 0.1869 0.110 Uiso 1 1 calc R . . . .
H7B H 1.0004 0.7187 0.1797 0.110 Uiso 1 1 calc R . . . .
H7C H 0.9470 0.6941 0.1146 0.110 Uiso 1 1 calc R . . . .
C8 C 0.8566(8) 0.7682(5) 0.2216(7) 0.111(7) Uani 1 1 d . . . . .
H8A H 0.8098 0.7941 0.2174 0.166 Uiso 1 1 calc R . . . .
H8B H 0.9184 0.7806 0.2407 0.166 Uiso 1 1 calc R . . . .
H8C H 0.8350 0.7435 0.2510 0.166 Uiso 1 1 calc R . . . .
C9 C 0.8990(8) 0.7854(5) 0.1064(7) 0.112(7) Uani 1 1 d D . . . .
H9A H 0.9049 0.7715 0.0623 0.169 Uiso 1 1 calc R . . . .
H9B H 0.9610 0.7980 0.1248 0.169 Uiso 1 1 calc R . . . .
H9C H 0.8521 0.8112 0.1021 0.169 Uiso 1 1 calc R . . . .
C10 C 0.6015(7) 0.7571(4) -0.0300(6) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.6053(7) 0.7871(4) -0.0928(7) 0.065(4) Uani 1 1 d . . . . .
C12 C 0.5097(9) 0.8115(5) -0.1139(9) 0.149(9) Uani 1 1 d . . . . .
H12C H 0.4600 0.7874 -0.1231 0.223 Uiso 1 1 calc R . . . .
H12D H 0.5151 0.8305 -0.1542 0.223 Uiso 1 1 calc R . . . .
H12E H 0.4930 0.8324 -0.0778 0.223 Uiso 1 1 calc R . . . .
C13 C 0.6821(10) 0.8248(5) -0.0744(8) 0.136(8) Uani 1 1 d . . . . .
H13A H 0.6643 0.8438 -0.0368 0.204 Uiso 1 1 calc R . . . .
H13B H 0.6878 0.8456 -0.1129 0.204 Uiso 1 1 calc R . . . .
H13C H 0.7434 0.8090 -0.0618 0.204 Uiso 1 1 calc R . . . .
C14 C 0.6335(9) 0.7578(5) -0.1532(7) 0.101(6) Uani 1 1 d . . . . .
H14A H 0.6957 0.7428 -0.1415 0.152 Uiso 1 1 calc R . . . .
H14B H 0.6371 0.7790 -0.1916 0.152 Uiso 1 1 calc R . . . .
H14C H 0.5853 0.7332 -0.1647 0.152 Uiso 1 1 calc R . . . .
C15 C 0.8302(8) 0.6442(6) -0.0434(13) 0.057(5) Uani 0.738(16) 1 d D . P B 1
H15A H 0.8433 0.6763 -0.0246 0.068 Uiso 0.738(16) 1 calc R . P B 1
H15B H 0.8278 0.6464 -0.0926 0.068 Uiso 0.738(16) 1 calc R . P B 1
C16 C 0.9114(7) 0.6098(5) -0.0169(10) 0.072(5) Uani 0.738(16) 1 d D . P B 1
H16 H 0.9082 0.6041 0.0319 0.087 Uiso 0.738(16) 1 calc R . P B 1
C17 C 1.0091(8) 0.6343(7) -0.0278(12) 0.095(7) Uani 0.738(16) 1 d D . P B 1
H17A H 1.0106 0.6416 -0.0753 0.143 Uiso 0.738(16) 1 calc R . P B 1
H17B H 1.0617 0.6127 -0.0132 0.143 Uiso 0.738(16) 1 calc R . P B 1
H17C H 1.0158 0.6638 -0.0017 0.143 Uiso 0.738(16) 1 calc R . P B 1
C19 C 0.9041(10) 0.5616(5) -0.0544(11) 0.101(8) Uani 0.738(16) 1 d D . P B 1
H19A H 0.8420 0.5470 -0.0496 0.151 Uiso 0.738(16) 1 calc R . P B 1
H19B H 0.9551 0.5404 -0.0356 0.151 Uiso 0.738(16) 1 calc R . P B 1
H19C H 0.9105 0.5669 -0.1019 0.151 Uiso 0.738(16) 1 calc R . P B 1
C21 C 0.7159(6) 0.5669(4) 0.2211(6) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.7493(8) 0.6158(5) 0.2525(7) 0.080(5) Uani 1 1 d . . . . .
H22A H 0.7755 0.6355 0.2185 0.120 Uiso 1 1 calc R . . . .
H22B H 0.7986 0.6104 0.2897 0.120 Uiso 1 1 calc R . . . .
H22C H 0.6949 0.6321 0.2689 0.120 Uiso 1 1 calc R . . . .
C23 C 0.8000(7) 0.5405(5) 0.1932(7) 0.077(5) Uani 1 1 d . . . . .
H23A H 0.7771 0.5105 0.1726 0.116 Uiso 1 1 calc R . . . .
H23B H 0.8498 0.5339 0.2297 0.116 Uiso 1 1 calc R . . . .
H23C H 0.8264 0.5605 0.1596 0.116 Uiso 1 1 calc R . . . .
C24 C 0.6758(8) 0.5345(5) 0.2752(6) 0.073(4) Uani 1 1 d . . . . .
H24A H 0.6213 0.5503 0.2925 0.110 Uiso 1 1 calc R . . . .
H24B H 0.7258 0.5290 0.3119 0.110 Uiso 1 1 calc R . . . .
H24C H 0.6552 0.5040 0.2550 0.110 Uiso 1 1 calc R . . . .
C25 C 0.6403(5) 0.3782(4) 0.0778(5) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.6312(6) 0.4012(4) 0.1467(5) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.6354 0.4359 0.1430 0.061 Uiso 1 1 calc R . . . .
H26B H 0.6828 0.3897 0.1790 0.061 Uiso 1 1 calc R . . . .
H26C H 0.5695 0.3925 0.1619 0.061 Uiso 1 1 calc R . . . .
C27 C 0.7371(5) 0.3917(4) 0.0522(6) 0.049(3) Uani 1 1 d . . . . .
H27A H 0.7420 0.3767 0.0088 0.073 Uiso 1 1 calc R . . . .
H27B H 0.7896 0.3807 0.0842 0.073 Uiso 1 1 calc R . . . .
H27C H 0.7409 0.4264 0.0475 0.073 Uiso 1 1 calc R . . . .
C28 C 0.6327(6) 0.3224(4) 0.0820(6) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.5702 0.3136 0.0955 0.070 Uiso 1 1 calc R . . . .
H28B H 0.6829 0.3103 0.1150 0.070 Uiso 1 1 calc R . . . .
H28C H 0.6404 0.3085 0.0382 0.070 Uiso 1 1 calc R . . . .
C29 C 0.3844(7) 0.4414(5) 0.1811(6) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.3510(19) 0.4080(16) 0.234(2) 0.061(6) Uani 0.438(17) 1 d D . P C 1
C31 C 0.4272(17) 0.4151(9) 0.2972(11) 0.094(8) Uani 0.562(17) 1 d . . P C 2
H31A H 0.4926 0.4076 0.2882 0.141 Uiso 0.562(17) 1 calc R . P C 2
H31B H 0.4094 0.3953 0.3340 0.141 Uiso 0.562(17) 1 calc R . P C 2
H31C H 0.4233 0.4488 0.3093 0.141 Uiso 0.562(17) 1 calc R . P C 2
C32 C 0.429(2) 0.3703(12) 0.2524(19) 0.080(9) Uani 0.438(17) 1 d . . P C 1
H32A H 0.4371 0.3507 0.2131 0.120 Uiso 0.438(17) 1 calc R . P C 1
H32B H 0.4106 0.3500 0.2885 0.120 Uiso 0.438(17) 1 calc R . P C 1
H32C H 0.4896 0.3863 0.2670 0.120 Uiso 0.438(17) 1 calc R . P C 1
C33 C 0.3724(14) 0.3539(8) 0.2100(12) 0.066(6) Uani 0.562(17) 1 d . . P C 2
H33A H 0.3327 0.3489 0.1677 0.099 Uiso 0.562(17) 1 calc R . P C 2
H33B H 0.3537 0.3314 0.2435 0.099 Uiso 0.562(17) 1 calc R . P C 2
H33C H 0.4396 0.3489 0.2032 0.099 Uiso 0.562(17) 1 calc R . P C 2
C34 C 0.2531(17) 0.3853(12) 0.2107(15) 0.065(8) Uani 0.438(17) 1 d . . P C 1
H34A H 0.2048 0.4103 0.2032 0.098 Uiso 0.438(17) 1 calc R . P C 1
H34B H 0.2347 0.3633 0.2449 0.098 Uiso 0.438(17) 1 calc R . P C 1
H34C H 0.2579 0.3679 0.1690 0.098 Uiso 0.438(17) 1 calc R . P C 1
C35 C 0.2540(14) 0.4126(9) 0.2487(14) 0.090(8) Uani 0.562(17) 1 d D . P C 2
H35A H 0.2447 0.4457 0.2619 0.135 Uiso 0.562(17) 1 calc R . P C 2
H35B H 0.2394 0.3913 0.2849 0.135 Uiso 0.562(17) 1 calc R . P C 2
H35C H 0.2114 0.4054 0.2084 0.135 Uiso 0.562(17) 1 calc R . P C 2
C36 C 0.333(2) 0.4369(11) 0.2978(15) 0.075(8) Uani 0.438(17) 1 d D . P C 1
H36A H 0.3907 0.4545 0.3138 0.113 Uiso 0.438(17) 1 calc R . P C 1
H36B H 0.3160 0.4150 0.3327 0.113 Uiso 0.438(17) 1 calc R . P C 1
H36C H 0.2804 0.4593 0.2868 0.113 Uiso 0.438(17) 1 calc R . P C 1
C37 C 0.5083(7) 0.7212(5) 0.2422(8) 0.061(4) Uani 1 1 d . . . . .
C38 C 0.5093(8) 0.7293(5) 0.3179(7) 0.064(4) Uani 1 1 d D . . . .
C39 C 0.5956(9) 0.7608(6) 0.3458(8) 0.119(7) Uani 1 1 d . . . . .
H39A H 0.6552 0.7453 0.3367 0.179 Uiso 1 1 calc R . . . .
H39B H 0.5947 0.7647 0.3941 0.179 Uiso 1 1 calc R . . . .
H39C H 0.5910 0.7920 0.3241 0.179 Uiso 1 1 calc R . . . .
C40 C 0.5060(14) 0.6813(6) 0.3550(9) 0.154(9) Uani 1 1 d D . . . .
H40A H 0.4480 0.6640 0.3385 0.231 Uiso 1 1 calc R . . . .
H40B H 0.5059 0.6872 0.4030 0.231 Uiso 1 1 calc R . . . .
H40C H 0.5621 0.6623 0.3471 0.231 Uiso 1 1 calc R . . . .
C41 C 0.4152(10) 0.7553(7) 0.3282(9) 0.160(10) Uani 1 1 d D . . . .
H41A H 0.4134 0.7860 0.3050 0.239 Uiso 1 1 calc R . . . .
H41B H 0.4116 0.7606 0.3760 0.239 Uiso 1 1 calc R . . . .
H41C H 0.3609 0.7358 0.3101 0.239 Uiso 1 1 calc R . . . .
C42 C 0.3430(7) 0.7390(4) 0.0863(6) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.2465(6) 0.7651(4) 0.0670(5) 0.045(3) Uani 1 1 d . . . . .
C44 C 0.2609(7) 0.7981(4) 0.0072(7) 0.089(5) Uani 1 1 d . . . . .
H44A H 0.3135 0.8202 0.0197 0.133 Uiso 1 1 calc R . . . .
H44B H 0.2023 0.8162 -0.0052 0.133 Uiso 1 1 calc R . . . .
H44C H 0.2761 0.7788 -0.0309 0.133 Uiso 1 1 calc R . . . .
C45 C 0.1655(6) 0.7290(4) 0.0447(6) 0.057(4) Uani 1 1 d . . . . .
H45A H 0.1822 0.7113 0.0055 0.085 Uiso 1 1 calc R . . . .
H45B H 0.1056 0.7462 0.0332 0.085 Uiso 1 1 calc R . . . .
H45C H 0.1577 0.7067 0.0812 0.085 Uiso 1 1 calc R . . . .
C46 C 0.2207(7) 0.7948(5) 0.1267(7) 0.121(8) Uani 1 1 d . . . . .
H46A H 0.2144 0.7738 0.1649 0.182 Uiso 1 1 calc R . . . .
H46B H 0.1601 0.8113 0.1147 0.182 Uiso 1 1 calc R . . . .
H46C H 0.2710 0.8182 0.1386 0.182 Uiso 1 1 calc R . . . .
C47 C 0.2838(6) 0.5828(4) 0.1639(6) 0.038(3) Uani 1 1 d . . . . .
C48 C 0.195(2) 0.5807(6) 0.2038(12) 0.047(5) Uani 0.535(14) 1 d . . P D 1
C49 C 0.2288(14) 0.5706(8) 0.2797(11) 0.075(7) Uani 0.535(14) 1 d . . P D 1
H49A H 0.2613 0.5397 0.2838 0.113 Uiso 0.535(14) 1 calc R . P D 1
H49B H 0.1732 0.5700 0.3052 0.113 Uiso 0.535(14) 1 calc R . P D 1
H49C H 0.2728 0.5957 0.2971 0.113 Uiso 0.535(14) 1 calc R . P D 1
C50 C 0.1663(16) 0.5381(8) 0.2257(13) 0.063(7) Uani 0.465(14) 1 d . . P D 2
H50A H 0.1552 0.5124 0.1928 0.095 Uiso 0.465(14) 1 calc R . P D 2
H50B H 0.1114 0.5407 0.2517 0.095 Uiso 0.465(14) 1 calc R . P D 2
H50C H 0.2238 0.5311 0.2557 0.095 Uiso 0.465(14) 1 calc R . P D 2
C51 C 0.1240(13) 0.5400(8) 0.1767(13) 0.072(7) Uani 0.535(14) 1 d . . P D 1
H51A H 0.1097 0.5434 0.1283 0.108 Uiso 0.535(14) 1 calc R . P D 1
H51B H 0.0648 0.5427 0.1982 0.108 Uiso 0.535(14) 1 calc R . P D 1
H51C H 0.1532 0.5089 0.1870 0.108 Uiso 0.535(14) 1 calc R . P D 1
C52 C 0.1069(13) 0.5908(9) 0.1262(11) 0.061(7) Uani 0.465(14) 1 d D . P D 2
H52A H 0.1186 0.6208 0.1035 0.091 Uiso 0.465(14) 1 calc R . P D 2
H52B H 0.0420 0.5909 0.1397 0.091 Uiso 0.465(14) 1 calc R . P D 2
H52C H 0.1140 0.5641 0.0958 0.091 Uiso 0.465(14) 1 calc R . P D 2
C53 C 0.1760(18) 0.6287(8) 0.2358(13) 0.059(7) Uani 0.465(14) 1 d . . P D 2
H53A H 0.2353 0.6305 0.2657 0.089 Uiso 0.465(14) 1 calc R . P D 2
H53B H 0.1218 0.6253 0.2623 0.089 Uiso 0.465(14) 1 calc R . P D 2
H53C H 0.1684 0.6579 0.2090 0.089 Uiso 0.465(14) 1 calc R . P D 2
C54 C 0.1398(15) 0.6295(7) 0.1979(13) 0.066(7) Uani 0.535(14) 1 d . . P D 1
H54A H 0.1796 0.6545 0.2203 0.099 Uiso 0.535(14) 1 calc R . P D 1
H54B H 0.0804 0.6266 0.2191 0.099 Uiso 0.535(14) 1 calc R . P D 1
H54C H 0.1248 0.6377 0.1507 0.099 Uiso 0.535(14) 1 calc R . P D 1
O23 O 0.514(2) 0.5464(11) 0.4096(13) 0.239(12) Uani 0.566(10) 1 d D . P E 1
C59 C 0.423(2) 0.5543(16) 0.4395(14) 0.210(17) Uani 0.566(10) 1 d D . P E 1
H H 0.3840 0.5250 0.4368 0.252 Uiso 0.566(10) 1 calc R . P E 1
HA H 0.3859 0.5802 0.4157 0.252 Uiso 0.566(10) 1 calc R . P E 1
C60 C 0.452(2) 0.5684(11) 0.5136(13) 0.180(13) Uani 0.566(10) 1 d D . P E 1
HB H 0.4984 0.5444 0.5339 0.216 Uiso 0.566(10) 1 calc R . P E 1
C61 C 0.499(2) 0.6179(10) 0.5191(16) 0.187(15) Uani 0.566(10) 1 d D . P E 1
HC H 0.4617 0.6403 0.4896 0.280 Uiso 0.566(10) 1 calc R . P E 1
HD H 0.5639 0.6157 0.5059 0.280 Uiso 0.566(10) 1 calc R . P E 1
HE H 0.5016 0.6292 0.5653 0.280 Uiso 0.566(10) 1 calc R . P E 1
C62 C 0.360(2) 0.5670(12) 0.5533(14) 0.160(13) Uani 0.566(10) 1 d D . P E 1
HF H 0.3379 0.5340 0.5562 0.240 Uiso 0.566(10) 1 calc R . P E 1
HG H 0.3093 0.5863 0.5299 0.240 Uiso 0.566(10) 1 calc R . P E 1
HH H 0.3761 0.5796 0.5984 0.240 Uiso 0.566(10) 1 calc R . P E 1
O24 O -0.012(2) 0.4046(12) 0.472(2) 0.258(13) Uani 0.434(10) 1 d D . P E 2
C55 C 0.078(2) 0.4190(18) 0.513(2) 0.219(18) Uani 0.434(10) 1 d D . P E 2
HI H 0.1004 0.3924 0.5432 0.262 Uiso 0.434(10) 1 calc R . P E 2
HJ H 0.0649 0.4465 0.5418 0.262 Uiso 0.434(10) 1 calc R . P E 2
C56 C 0.161(3) 0.4332(14) 0.467(2) 0.225(16) Uani 0.434(10) 1 d D . P E 2
HK H 0.1714 0.4084 0.4330 0.270 Uiso 0.434(10) 1 calc R . P E 2
C57 C 0.129(2) 0.4826(17) 0.435(3) 0.25(3) Uani 0.434(10) 1 d D . P E 2
HL H 0.0668 0.4789 0.4090 0.373 Uiso 0.434(10) 1 calc R . P E 2
HM H 0.1761 0.4935 0.4061 0.373 Uiso 0.434(10) 1 calc R . P E 2
HN H 0.1236 0.5060 0.4707 0.373 Uiso 0.434(10) 1 calc R . P E 2
C58 C 0.2522(18) 0.4414(15) 0.518(2) 0.158(16) Uani 0.434(10) 1 d D . P E 2
HO H 0.2423 0.4693 0.5457 0.236 Uiso 0.434(10) 1 calc R . P E 2
HP H 0.3078 0.4467 0.4933 0.236 Uiso 0.434(10) 1 calc R . P E 2
HQ H 0.2633 0.4133 0.5466 0.236 Uiso 0.434(10) 1 calc R . P E 2
O1A O 0.4408(12) 0.5544(6) 0.2907(8) 0.054(4) Uani 0.5 1 d . . P . .
H1AD H 0.4102 0.5779 0.3066 0.081 Uiso 0.5 1 d G . P . .
H1AE H 0.4589 0.5624 0.2523 0.081 Uiso 0.5 1 d G . P . .
C48A C 0.180(2) 0.5855(7) 0.1891(12) 0.049(6) Uani 0.465(14) 1 d D . P D 2
C30A C 0.3587(14) 0.4053(13) 0.234(2) 0.069(6) Uani 0.562(17) 1 d D . P C 2
C15A C 0.8396(15) 0.6389(14) -0.029(3) 0.053(8) Uani 0.262(16) 1 d D . P B 2
H15C H 0.8649 0.6564 0.0117 0.063 Uiso 0.262(16) 1 calc R . P B 2
H15D H 0.8453 0.6597 -0.0680 0.063 Uiso 0.262(16) 1 calc R . P B 2
C16A C 0.900(2) 0.5927(14) -0.036(2) 0.060(9) Uani 0.262(16) 1 d D . P B 2
H16A H 0.8639 0.5703 -0.0675 0.072 Uiso 0.262(16) 1 calc R . P B 2
C19A C 0.919(3) 0.5685(17) 0.034(2) 0.087(13) Uani 0.262(16) 1 d D . P B 2
H19D H 0.8820 0.5846 0.0663 0.131 Uiso 0.262(16) 1 calc R . P B 2
H19E H 0.9874 0.5708 0.0500 0.131 Uiso 0.262(16) 1 calc R . P B 2
H19F H 0.9007 0.5349 0.0310 0.131 Uiso 0.262(16) 1 calc R . P B 2
C17A C 0.996(2) 0.6056(18) -0.063(2) 0.064(12) Uani 0.262(16) 1 d D . P B 2
H17D H 0.9975 0.5927 -0.1078 0.097 Uiso 0.262(16) 1 calc R . P B 2
H17E H 1.0491 0.5919 -0.0333 0.097 Uiso 0.262(16) 1 calc R . P B 2
H17F H 1.0034 0.6403 -0.0639 0.097 Uiso 0.262(16) 1 calc R . P B 2
O6A O 0.550(5) 0.825(3) 0.131(4) 0.080(6) Uani 0.287(12) 1 d D . P A 2
C3A C 0.611(2) 0.8581(16) 0.175(3) 0.102(9) Uani 0.287(12) 1 d D . P A 2
H3AA H 0.6478 0.8791 0.1474 0.122 Uiso 0.287(12) 1 calc R . P A 2
H3AB H 0.6579 0.8393 0.2047 0.122 Uiso 0.287(12) 1 calc R . P A 2
C2A C 0.550(3) 0.8894(15) 0.219(2) 0.147(13) Uani 0.287(12) 1 d D . P A 2
H2A H 0.5912 0.9072 0.2541 0.176 Uiso 0.287(12) 1 calc R . P A 2
C1A C 0.478(4) 0.855(2) 0.251(3) 0.155(18) Uani 0.287(12) 1 d D . P A 2
H1AA H 0.4296 0.8436 0.2162 0.233 Uiso 0.287(12) 1 calc R . P A 2
H1AB H 0.4476 0.8717 0.2855 0.233 Uiso 0.287(12) 1 calc R . P A 2
H1AC H 0.5135 0.8272 0.2709 0.233 Uiso 0.287(12) 1 calc R . P A 2
C4A C 0.485(4) 0.9241(19) 0.173(3) 0.20(2) Uani 0.287(12) 1 d D . P A 2
H4AA H 0.5257 0.9473 0.1525 0.297 Uiso 0.287(12) 1 calc R . P A 2
H4AB H 0.4416 0.9408 0.1995 0.297 Uiso 0.287(12) 1 calc R . P A 2
H4AC H 0.4489 0.9058 0.1375 0.297 Uiso 0.287(12) 1 calc R . P A 2
O1B O -0.118(2) 0.5632(12) 0.527(2) 0.258(13) Uani 0.566(10) 1 d . . P E 1
O1C O 0.398(4) 0.571(2) 0.462(2) 0.239(12) Uani 0.434(10) 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9893(10) 3_665 ?
Gd1 P2 3.176(3) 3_665 ?
Gd1 O8 2.497(7) . ?
Gd1 O9 2.412(8) . ?
Gd1 O10 2.366(6) . ?
Gd1 O10 2.505(6) 3_665 ?
Gd1 O12 2.413(6) . ?
Gd1 O13 2.285(5) . ?
Gd1 O16 2.279(6) . ?
Gd1 O18 2.557(6) . ?
Gd1 C29 2.851(12) . ?
Cr1 O1 1.881(6) . ?
Cr1 O2 1.964(6) . ?
Cr1 O4 1.968(9) . ?
Cr1 O6 2.16(3) . ?
Cr1 O20 1.946(9) . ?
Cr1 O22 1.944(6) . ?
Cr1 O6A 1.95(7) . ?
Cr2 O1 1.928(6) . ?
Cr2 O3 1.981(7) . ?
Cr2 O5 1.972(8) . ?
Cr2 O7 2.105(6) . ?
Cr2 O11 1.952(6) 3_665 ?
Cr2 O15 1.941(7) . ?
Cr3 O1 1.939(6) . ?
Cr3 O14 1.952(7) . ?
Cr3 O17 2.014(6) . ?
Cr3 O18 1.993(7) . ?
Cr3 O19 1.970(7) . ?
Cr3 O21 1.993(7) . ?
P1 O13 1.541(7) . ?
P1 O14 1.516(7) . ?
P1 O15 1.490(7) . ?
P1 C21 1.814(10) . ?
P2 Gd1 3.176(3) 3_665 ?
P2 O10 1.535(7) . ?
P2 O11 1.520(6) . ?
P2 O18 1.542(7) 3_665 ?
P2 C25 1.841(9) . ?
O2 C5 1.259(11) . ?
O3 C5 1.228(12) . ?
O4 C10 1.270(13) . ?
O5 C10 1.249(12) . ?
O6 C3 1.43(2) . ?
O7 C15 1.449(14) . ?
O7 C15A 1.461(19) . ?
O8 C29 1.271(13) . ?
O9 C29 1.267(13) . ?
O10 Gd1 2.505(6) 3_665 ?
O11 Cr2 1.952(6) 3_665 ?
O16 C47 1.252(12) . ?
O17 C47 1.256(11) . ?
O18 P2 1.542(7) 3_665 ?
O19 C37 1.233(13) . ?
O20 C37 1.276(14) . ?
O21 C42 1.256(12) . ?
O22 C42 1.274(11) . ?
C1 C2 1.528(11) . ?
C2 C3 1.524(10) . ?
C2 C4 1.514(11) . ?
C5 C6 1.519(13) . ?
C6 C7 1.492(11) . ?
C6 C8 1.492(12) . ?
C6 C9 1.497(10) . ?
C10 C11 1.494(16) . ?
C11 C12 1.502(12) . ?
C11 C13 1.501(12) . ?
C11 C14 1.521(12) . ?
C15 C16 1.518(12) . ?
C16 C17 1.542(11) . ?
C16 C19 1.518(12) . ?
C21 C22 1.531(15) . ?
C21 C23 1.520(14) . ?
C21 C24 1.536(15) . ?
C25 C26 1.516(13) . ?
C25 C27 1.522(11) . ?
C25 C28 1.543(13) . ?
C29 C30 1.50(6) . ?
C29 C30A 1.51(5) . ?
C30 C32 1.51(2) . ?
C30 C34 1.52(2) . ?
C30 C36 1.521(17) . ?
C31 C30A 1.50(2) . ?
C33 C30A 1.51(2) . ?
C35 C30A 1.514(16) . ?
C37 C38 1.508(17) . ?
C38 C39 1.528(15) . ?
C38 C40 1.513(14) . ?
C38 C41 1.514(13) . ?
C42 C43 1.528(12) . ?
C43 C44 1.519(12) . ?
C43 C45 1.528(10) . ?
C43 C46 1.504(11) . ?
C47 C48 1.52(3) . ?
C47 C48A 1.57(4) . ?
C48 C49 1.55(2) . ?
C48 C51 1.55(2) . ?
C48 C54 1.55(2) . ?
C50 C48A 1.51(2) . ?
C52 C48A 1.524(15) . ?
C53 C48A 1.51(2) . ?
O23 C59 1.454(19) . ?
C59 C60 1.525(14) . ?
C60 C61 1.513(19) . ?
C60 C62 1.553(17) . ?
O24 C55 1.47(2) . ?
C55 C56 1.58(2) . ?
C56 C57 1.547(14) . ?
C56 C58 1.54(2) . ?
C15A C16A 1.53(2) . ?
C16A C19A 1.54(2) . ?
C16A C17A 1.522(19) . ?
O6A C3A 1.477(17) . ?
C3A C2A 1.533(19) . ?
C2A C1A 1.56(2) . ?
C2A C4A 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Gd1 Gd1 61.18(5) 3_665 3_665 ?
O8 Gd1 Gd1 113.04(18) . 3_665 ?
O8 Gd1 P2 155.6(2) . 3_665 ?
O8 Gd1 O10 137.2(2) . 3_665 ?
O8 Gd1 O18 151.33(19) . . ?
O8 Gd1 C29 26.4(3) . . ?
O9 Gd1 Gd1 133.92(18) . 3_665 ?
O9 Gd1 P2 149.6(2) . 3_665 ?
O9 Gd1 O8 52.6(3) . . ?
O9 Gd1 O10 161.26(19) . 3_665 ?
O9 Gd1 O12 125.0(2) . . ?
O9 Gd1 O18 124.0(3) . . ?
O9 Gd1 C29 26.2(3) . . ?
O10 Gd1 Gd1 36.18(16) . 3_665 ?
O10 Gd1 Gd1 33.89(14) 3_665 3_665 ?
O10 Gd1 P2 96.83(17) . 3_665 ?
O10 Gd1 P2 28.34(15) 3_665 3_665 ?
O10 Gd1 O8 83.3(2) . . ?
O10 Gd1 O9 99.6(3) . . ?
O10 Gd1 O10 70.1(2) . 3_665 ?
O10 Gd1 O12 79.5(2) . . ?
O10 Gd1 O18 123.1(2) . . ?
O10 Gd1 O18 57.0(2) 3_665 . ?
O10 Gd1 C29 160.0(3) 3_665 . ?
O10 Gd1 C29 92.0(3) . . ?
O12 Gd1 Gd1 71.02(15) . 3_665 ?
O12 Gd1 P2 83.11(17) . 3_665 ?
O12 Gd1 O8 72.9(3) . . ?
O12 Gd1 O10 69.8(2) . 3_665 ?
O12 Gd1 O18 99.1(2) . . ?
O12 Gd1 C29 99.0(3) . . ?
O13 Gd1 Gd1 77.80(17) . 3_665 ?
O13 Gd1 P2 82.45(18) . 3_665 ?
O13 Gd1 O8 120.7(2) . . ?
O13 Gd1 O9 77.4(2) . . ?
O13 Gd1 O10 84.7(2) . 3_665 ?
O13 Gd1 O10 75.0(2) . . ?
O13 Gd1 O12 148.8(2) . . ?
O13 Gd1 O18 80.6(2) . . ?
O13 Gd1 C29 99.5(3) . . ?
O16 Gd1 Gd1 149.31(19) . 3_665 ?
O16 Gd1 P2 94.56(18) . 3_665 ?
O16 Gd1 O8 80.8(2) . . ?
O16 Gd1 O9 76.5(3) . . ?
O16 Gd1 O10 118.0(2) . 3_665 ?
O16 Gd1 O10 162.4(2) . . ?
O16 Gd1 O12 88.7(2) . . ?
O16 Gd1 O13 119.9(2) . . ?
O16 Gd1 O18 71.3(2) . . ?
O16 Gd1 C29 76.9(3) . . ?
O18 Gd1 Gd1 88.97(14) . 3_665 ?
O18 Gd1 P2 28.69(15) . 3_665 ?
O18 Gd1 C29 142.8(3) . . ?
C29 Gd1 Gd1 127.7(3) . 3_665 ?
C29 Gd1 P2 171.1(2) . 3_665 ?
O1 Cr1 O2 96.3(3) . . ?
O1 Cr1 O4 94.5(3) . . ?
O1 Cr1 O6 173.3(7) . . ?
O1 Cr1 O20 96.4(3) . . ?
O1 Cr1 O22 96.4(3) . . ?
O1 Cr1 O6A 175(2) . . ?
O2 Cr1 O4 91.9(3) . . ?
O2 Cr1 O6 83.5(7) . . ?
O4 Cr1 O6 78.8(7) . . ?
O20 Cr1 O2 86.1(3) . . ?
O20 Cr1 O4 169.0(3) . . ?
O20 Cr1 O6 90.3(7) . . ?
O20 Cr1 O6A 84(2) . . ?
O22 Cr1 O2 167.2(3) . . ?
O22 Cr1 O4 87.3(3) . . ?
O22 Cr1 O6 83.9(7) . . ?
O22 Cr1 O20 92.3(3) . . ?
O22 Cr1 O6A 79(2) . . ?
O6A Cr1 O2 88(2) . . ?
O6A Cr1 O4 86(2) . . ?
O1 Cr2 O3 96.4(3) . . ?
O1 Cr2 O5 95.5(3) . . ?
O1 Cr2 O7 173.8(2) . . ?
O1 Cr2 O11 94.6(2) . 3_665 ?
O1 Cr2 O15 93.0(3) . . ?
O3 Cr2 O7 89.6(3) . . ?
O5 Cr2 O3 88.3(3) . . ?
O5 Cr2 O7 86.3(3) . . ?
O11 Cr2 O3 168.5(3) 3_665 . ?
O11 Cr2 O5 87.2(3) 3_665 . ?
O11 Cr2 O7 79.6(2) 3_665 . ?
O15 Cr2 O3 86.7(3) . . ?
O15 Cr2 O5 170.6(2) . . ?
O15 Cr2 O7 85.7(3) . . ?
O15 Cr2 O11 96.2(3) . 3_665 ?
O1 Cr3 O14 94.3(3) . . ?
O1 Cr3 O17 173.0(3) . . ?
O1 Cr3 O18 96.7(3) . . ?
O1 Cr3 O19 94.6(3) . . ?
O1 Cr3 O21 91.9(3) . . ?
O14 Cr3 O17 91.1(3) . . ?
O14 Cr3 O18 88.4(3) . . ?
O14 Cr3 O19 87.8(3) . . ?
O14 Cr3 O21 173.7(3) . . ?
O18 Cr3 O17 87.8(3) . . ?
O18 Cr3 O21 91.9(3) . . ?
O19 Cr3 O17 81.2(3) . . ?
O19 Cr3 O18 168.3(3) . . ?
O19 Cr3 O21 90.7(3) . . ?
O21 Cr3 O17 82.6(3) . . ?
O13 P1 C21 108.2(5) . . ?
O14 P1 O13 111.2(3) . . ?
O14 P1 C21 107.4(5) . . ?
O15 P1 O13 109.1(4) . . ?
O15 P1 O14 113.2(4) . . ?
O15 P1 C21 107.5(4) . . ?
O10 P2 Gd1 50.8(3) . 3_665 ?
O10 P2 O18 103.5(4) . 3_665 ?
O10 P2 C25 108.9(4) . . ?
O11 P2 Gd1 131.8(3) . 3_665 ?
O11 P2 O10 113.0(3) . . ?
O11 P2 O18 113.8(4) . 3_665 ?
O11 P2 C25 107.2(4) . . ?
O18 P2 Gd1 52.8(2) 3_665 3_665 ?
O18 P2 C25 110.5(4) 3_665 . ?
C25 P2 Gd1 121.0(3) . 3_665 ?
Cr1 O1 Cr2 117.6(3) . . ?
Cr1 O1 Cr3 117.8(3) . . ?
Cr2 O1 Cr3 124.6(3) . . ?
C5 O2 Cr1 135.2(7) . . ?
C5 O3 Cr2 129.7(6) . . ?
C10 O4 Cr1 128.4(8) . . ?
C10 O5 Cr2 135.3(7) . . ?
C3 O6 Cr1 119.7(19) . . ?
C15 O7 Cr2 127.7(9) . . ?
C15A O7 Cr2 126(2) . . ?
C29 O8 Gd1 92.5(7) . . ?
C29 O9 Gd1 96.6(7) . . ?
Gd1 O10 Gd1 109.9(2) . 3_665 ?
P2 O10 Gd1 100.9(3) . 3_665 ?
P2 O10 Gd1 143.4(3) . . ?
P2 O11 Cr2 131.1(4) . 3_665 ?
P1 O13 Gd1 125.6(4) . . ?
P1 O14 Cr3 127.1(4) . . ?
P1 O15 Cr2 140.5(4) . . ?
C47 O16 Gd1 140.9(6) . . ?
C47 O17 Cr3 138.3(7) . . ?
Cr3 O18 Gd1 121.4(3) . . ?
P2 O18 Gd1 98.5(3) 3_665 . ?
P2 O18 Cr3 133.6(4) 3_665 . ?
C37 O19 Cr3 134.5(8) . . ?
C37 O20 Cr1 124.9(8) . . ?
C42 O21 Cr3 126.9(7) . . ?
C42 O22 Cr1 132.6(6) . . ?
C3 C2 C1 108.9(13) . . ?
C4 C2 C1 109.3(13) . . ?
C4 C2 C3 111.0(13) . . ?
O6 C3 C2 105.8(14) . . ?
O2 C5 C6 116.1(10) . . ?
O3 C5 O2 124.1(10) . . ?
O3 C5 C6 119.6(9) . . ?
C7 C6 C5 112.0(9) . . ?
C7 C6 C8 109.9(9) . . ?
C7 C6 C9 109.5(8) . . ?
C8 C6 C5 108.9(9) . . ?
C8 C6 C9 110.1(9) . . ?
C9 C6 C5 106.4(10) . . ?
O4 C10 C11 116.3(11) . . ?
O5 C10 O4 123.6(11) . . ?
O5 C10 C11 120.1(11) . . ?
C10 C11 C12 111.9(10) . . ?
C10 C11 C13 105.3(11) . . ?
C10 C11 C14 113.0(11) . . ?
C12 C11 C14 107.9(10) . . ?
C13 C11 C12 109.7(10) . . ?
C13 C11 C14 109.0(9) . . ?
O7 C15 C16 110.6(11) . . ?
C15 C16 C17 107.7(11) . . ?
C19 C16 C15 111.5(13) . . ?
C19 C16 C17 109.3(14) . . ?
C22 C21 P1 108.6(8) . . ?
C22 C21 C24 110.2(11) . . ?
C23 C21 P1 108.6(8) . . ?
C23 C21 C22 110.9(9) . . ?
C23 C21 C24 108.4(11) . . ?
C24 C21 P1 110.1(7) . . ?
C26 C25 P2 109.3(6) . . ?
C26 C25 C27 110.6(8) . . ?
C26 C25 C28 110.7(9) . . ?
C27 C25 P2 109.0(7) . . ?
C27 C25 C28 109.1(8) . . ?
C28 C25 P2 108.0(6) . . ?
O8 C29 Gd1 61.0(6) . . ?
O8 C29 C30 118.3(14) . . ?
O8 C29 C30A 119.1(13) . . ?
O9 C29 Gd1 57.2(6) . . ?
O9 C29 O8 118.2(11) . . ?
O9 C29 C30 123.2(14) . . ?
O9 C29 C30A 122.7(12) . . ?
C30 C29 Gd1 173.6(11) . . ?
C30A C29 Gd1 178.5(10) . . ?
C29 C30 C32 109(3) . . ?
C29 C30 C34 111(3) . . ?
C29 C30 C36 110(3) . . ?
C32 C30 C34 112(3) . . ?
C32 C30 C36 110(3) . . ?
C34 C30 C36 105(3) . . ?
O19 C37 O20 125.9(14) . . ?
O19 C37 C38 117.5(12) . . ?
O20 C37 C38 116.5(12) . . ?
C37 C38 C39 111.6(11) . . ?
C37 C38 C40 110.5(12) . . ?
C37 C38 C41 106.3(11) . . ?
C40 C38 C39 112.4(12) . . ?
C40 C38 C41 106.3(14) . . ?
C41 C38 C39 109.4(12) . . ?
O21 C42 O22 125.7(9) . . ?
O21 C42 C43 118.9(9) . . ?
O22 C42 C43 115.3(9) . . ?
C42 C43 C45 111.0(8) . . ?
C44 C43 C42 107.2(8) . . ?
C44 C43 C45 108.3(8) . . ?
C46 C43 C42 109.3(9) . . ?
C46 C43 C44 110.1(9) . . ?
C46 C43 C45 110.8(7) . . ?
O16 C47 O17 125.2(9) . . ?
O16 C47 C48 118.1(10) . . ?
O16 C47 C48A 117.2(10) . . ?
O17 C47 C48 116.4(11) . . ?
O17 C47 C48A 117.1(11) . . ?
C47 C48 C49 109.3(16) . . ?
C47 C48 C51 111.5(17) . . ?
C47 C48 C54 110.3(18) . . ?
C49 C48 C51 108.7(16) . . ?
C54 C48 C49 109.1(16) . . ?
C54 C48 C51 108.0(15) . . ?
O23 C59 C60 106.2(16) . . ?
C59 C60 C62 109.5(16) . . ?
C61 C60 C59 111.3(17) . . ?
C61 C60 C62 110.8(16) . . ?
O24 C55 C56 112(3) . . ?
C57 C56 C55 104.8(16) . . ?
C58 C56 C55 104.7(18) . . ?
C58 C56 C57 108.6(18) . . ?
C50 C48A C47 105.8(19) . . ?
C50 C48A C52 111.6(16) . . ?
C52 C48A C47 107(2) . . ?
C53 C48A C47 109(2) . . ?
C53 C48A C50 112.2(18) . . ?
C53 C48A C52 111.0(16) . . ?
C29 C30A C35 110(2) . . ?
C31 C30A C29 106(2) . . ?
C31 C30A C33 110(2) . . ?
C31 C30A C35 111(2) . . ?
C33 C30A C29 110(2) . . ?
C33 C30A C35 110(2) . . ?
O7 C15A C16A 111(2) . . ?
C15A C16A C19A 109.1(19) . . ?
C17A C16A C15A 109.9(18) . . ?
C17A C16A C19A 109.7(18) . . ?
C3A O6A Cr1 134(6) . . ?
O6A C3A C2A 111.7(19) . . ?
C3A C2A C1A 107.1(17) . . ?
C3A C2A C4A 109.6(19) . . ?
C4A C2A C1A 105.4(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_database_code_depnum_ccdc_archive 'CCDC 999506'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cr6Tb2P4
_audit_creation_date             2014-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C90 H186 Cr6 N2 O42 P4 Tb2, 2(H2 O), 2.01(C4 H9 O)'
_chemical_formula_sum            'C98 H210 Cr6 N2 O46 P4 Tb2'
_chemical_formula_weight         2906.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr6Tb2P4O50C60H100
_chemical_oxdiff_usercomment     kh-11-11
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9178(11)
_cell_length_b                   14.0369(7)
_cell_length_c                   23.3458(15)
_cell_angle_alpha                99.776(5)
_cell_angle_beta                 101.128(6)
_cell_angle_gamma                108.202(5)
_cell_volume                     4119.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    210.06(16)
_cell_measurement_theta_max      28.3310
_cell_measurement_theta_min      3.5190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26847
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.007
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      210.06(16)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00    3.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00    9.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -41.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798 -178.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   49.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000  -30.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0030395000
_diffrn_orient_matrix_UB_12      -0.0091433000
_diffrn_orient_matrix_UB_13      0.0291477000
_diffrn_orient_matrix_UB_21      0.0321884000
_diffrn_orient_matrix_UB_22      0.0526048000
_diffrn_orient_matrix_UB_23      0.0130696000
_diffrn_orient_matrix_UB_31      -0.0452396000
_diffrn_orient_matrix_UB_32      0.0127394000
_diffrn_orient_matrix_UB_33      0.0009312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13855
_reflns_number_total             18065
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         18065
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.098
_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)+(0.0831P)²+12.9165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2045
_refine_special_details          
;
Different moieties of the multi-metal cluster and the crystallized solvent were disordered. 
The disorder of the methyl groups corresponding to the pivalate ligands was treated as a two part disorder.
The carbon-carbon distances of the disorder pivalates were restrained to be equal using SADI command. 
The ADPs were also restrained using RIGU command. 
The isopropyl amine ligand, a water molecule and the isobutyl alcohol were also disordered. 
As in the case of the pivalates, the isopropyl amine was treated as a 2 cpmponents disorder. 
The isobutanol was dissorder over three different positions. The sum occupancies of each position
was restrained to be 1 using the  SUMP command.
In this case the C-C, C-N and the C-O distances were restrained using Dfix commands. 
The ADPs were restrained using RIGU command and constrained using EADP. 
The amount of solvent molecules was calculated using Squeeze. 
Squeeze results:
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.008  0.431  0.500      1133       176 ' '
   2  0.361  0.944  0.108         7         1 ' '
   3  0.448  0.874  0.036        12         1 ' '
   4  0.552  0.125  0.964        12         1 ' '
   5  0.639  0.055  0.891         7         1 ' '

The 176 electrons per cell calculated correspond to 2 isobutyl alcohol and 2 water molecules.    
The hydrogens corresponding to a hydroxyl group were omitted  
but introduced in the formula. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C8A-C34T
 1.54 with sigma of 0.02
 C33T-C8A
 1.54 with sigma of 0.02
 C33T-C34T
 2.5 with sigma of 0.02
 O3S-H3S
 0.87 with sigma of 0.01
 C9-C2
 1.54 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C9-C1
 2.5 with sigma of 0.02
 C9-O4
 1.45 with sigma of 0.02
 C2-O4
 2.4 with sigma of 0.02
 C22T-C23T
 1.54 with sigma of 0.02
 C25T-C23T
 1.54 with sigma of 0.02
 C25T-C22T
 2.5 with sigma of 0.02
 C23T-C24T
 1.54 with sigma of 0.02
 C22T-C24T
 2.5 with sigma of 0.02
 C24T-C25T
 2.5 with sigma of 0.02
 O21T-C22T
 1.45 with sigma of 0.02
 C23T-O21T
 2.4 with sigma of 0.02
 C42T-C43T
 1.54 with sigma of 0.02
 C45T-C43T
 1.54 with sigma of 0.02
 C42T-C45T
 2.5 with sigma of 0.02
 C44T-C43T
 1.54 with sigma of 0.02
 C45T-C44T
 2.5 with sigma of 0.02
 C44T-C42T
 2.5 with sigma of 0.02
 O41T-C42T
 1.45 with sigma of 0.02
 C43T-O41T
 2.4 with sigma of 0.02
 C32S-C33S
 1.54 with sigma of 0.02
 N31T-C8A
 1.45 with sigma of 0.02
 N31S-C32S
 1.45 with sigma of 0.02
 C2-C10
 1.54 with sigma of 0.02
 C9-C10
 2.5 with sigma of 0.02
 C10-C1
 2.5 with sigma of 0.02
 C34S-C33S
 2.5 with sigma of 0.02
 C32S-C34S
 1.54 with sigma of 0.02
 C34S-N31S
 2.44 with sigma of 0.02
 C4S-H3S
 1.920909 with sigma of 0.02
 Cr1-H3S
 2.700384 with sigma of 0.02
 C14-C15 \\sim C14-C16 \\sim C14-C17
 with sigma of 0.02
 C14A-C15A \\sim C14A-C16A \\sim C14A-C17A
 with sigma of 0.02
 C54A-C55A \\sim C54A-C56A \\sim C54A-C57A
 with sigma of 0.02
 C54-C55 \\sim C54-C56 \\sim C54-C57
 with sigma of 0.02
 C57-C55 \\sim C55-C56 \\sim C56-C57
 with sigma of 0.02
 C44-C45 \\sim C44-C46 \\sim C44-C47
 with sigma of 0.02
 C44A-C45A \\sim C44A-C46A \\sim C44A-C47A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C57A \\sim C57 \\sim C56A \\sim C56 \\sim C55A \\sim C55: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C33T \\sim C8A \\sim C34T \\sim C33S \\sim C32S \\sim C34S \\sim N31T \\sim
N31S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) = Uanis(C9)
Uanis(O2S) = Uanis(O41T) = Uanis(O4) = Uanis(O21T)
Uanis(N31S) = Uanis(N31T)
4. Rigid body (RIGU) restrains
 C15, C14, C16, C17, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C15A, C16A, C17A, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C57, C56, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23T, C22T, O21T, C25T, C24T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42T, O41T, C43T, C44T, C45T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8A, C33T, C34T, N31T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C44, C45, C47, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C44A, C43, C45A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C1, C2, C9, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34T, C8A, C33T, N31T, C32S, C34S, C33S, N31S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O41T)+Sof(C43T)+Sof(H43T)+Sof(C42T)+Sof(H42A)+Sof(H42B)+Sof(C45T)+
 Sof(H45G)+Sof(H45H)+Sof(H45I)+Sof(C44T)+Sof(H44A)+Sof(H44B)+Sof(H44C)]+1*
 [Sof(C22T)+Sof(H22A)+Sof(H22B)+Sof(O21T)+Sof(C23T)+Sof(H23T)+Sof(C25T)+
 Sof(H25D)+Sof(H25E)+Sof(H25F)+Sof(C24T)+Sof(H24A)+Sof(H24B)+Sof(H24C)]+1*
 [Sof(O4)+Sof(C2)+Sof(H2)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+Sof(C9)+Sof(H9A)+
 Sof(H9B)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)]=1 with esd of 0.001
 Sof(C33T)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C8A)=Sof(H8A)=Sof(C34T)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(N31T)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(N31S)=Sof(H31A)=Sof(H31B)=Sof(C33S)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34S)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32S)=Sof(H32S)=FVAR(1)
 Sof(C14A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C54A)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(3)
 Sof(C54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(3)
 Sof(O41T)=Sof(C43T)=Sof(H43T)=Sof(C42T)=Sof(H42A)=Sof(H42B)=Sof(C45T)=
 Sof(H45G)=Sof(H45H)=Sof(H45I)=Sof(C44T)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
 Sof(C22T)=Sof(H22A)=Sof(H22B)=Sof(O21T)=Sof(C23T)=Sof(H23T)=Sof(C25T)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24T)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(5)
 Sof(O4)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C44A)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(7)
 Sof(C44)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(7)
6.a Free rotating group:
 O2S(H2SA,H2SB)
6.b Rotating group:
 O1S(H1SA,H1SB)
6.c Ternary CH refined with riding coordinates:
 C5S(H5S), C32S(H32S), C8A(H8A), C43T(H43T), C23T(H23T), C2(H2)
6.d Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), N31S(H31A,H31B), N31T(H31C,H31D), C42T(H42A,H42B), C22T(H22A,
 H22B), C9(H9A,H9B)
6.e Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C65(H65A,H65B,H65C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C75(H75A,
 H75B,H75C), C26(H26A,H26B,H26C), C47(H47A,H47B,H47C), C5(H5A,H5B,H5C),
 C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C6S(H6SA,H6SB,H6SC), C25(H25A,H25B,
 H25C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C56(H56A,
 H56B,H56C), C46(H46A,H46B,H46C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C),
 C7S(H7SA,H7SB,H7SC), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C33S(H33A,H33B,
 H33C), C34S(H34A,H34B,H34C), C57(H57A,H57B,H57C), C33T(H33D,H33E,H33F),
 C34T(H34D,H34E,H34F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C15A(H15D,
 H15E,H15F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C55A(H55D,H55E,H55F),
 C45T(H45G,H45H,H45I), C44T(H44A,H44B,H44C), C25T(H25D,H25E,H25F), C24T(H24A,
 H24B,H24C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C45A(H45D,H45E,H45F),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   mixed
_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
Tb1 Tb 1.03028(2) 0.56750(2) 0.93359(2) 0.02689(11) Uani 1 1 d . . . . .
Cr1 Cr 0.69981(8) 0.22693(7) 0.85178(5) 0.0284(2) Uani 1 1 d D . . . .
Cr2 Cr 0.78094(8) 0.43494(8) 0.79151(5) 0.0284(2) Uani 1 1 d . . . . .
Cr3 Cr 0.56286(9) 0.23732(8) 0.72379(5) 0.0384(3) Uani 1 1 d . . . . .
P63 P 0.79137(12) 0.45620(11) 0.93390(7) 0.0238(3) Uani 1 1 d . . . . .
P73 P 0.93661(13) 0.32808(13) 0.83781(8) 0.0289(4) Uani 1 1 d . . . . .
O21 O 0.6686(4) 0.4949(3) 0.7875(2) 0.0347(10) Uani 1 1 d . . . . .
O60 O 0.7220(3) 0.3429(3) 0.9189(2) 0.0302(10) Uani 1 1 d . . . . .
O1 O 0.6833(3) 0.3004(3) 0.7909(2) 0.0319(10) Uani 1 1 d . . . . .
O71 O 0.8468(3) 0.2574(3) 0.8567(2) 0.0315(10) Uani 1 1 d . . . . .
O32 O 0.8688(4) 0.5772(4) 0.7873(2) 0.0410(12) Uani 1 1 d . . . . .
O11 O 0.5489(4) 0.1756(4) 0.8533(2) 0.0398(11) Uani 1 1 d . . . . .
O61 O 0.8326(3) 0.4885(3) 0.88058(19) 0.0263(9) Uani 1 1 d . . . . .
O72 O 1.0178(3) 0.4035(3) 0.8942(2) 0.0325(10) Uani 1 1 d . . . . .
O62 O 0.8925(3) 0.4842(3) 0.98353(19) 0.0270(9) Uani 1 1 d . . . . .
O2 O 0.6728(4) 0.0918(3) 0.7962(2) 0.0401(12) Uani 1 1 d . . . . .
O3S O 0.7285(4) 0.1587(3) 0.9237(2) 0.0352(11) Uani 1 1 d D . . . .
H3S H 0.741(5) 0.1935(16) 0.9612(6) 0.053 Uiso 1 1 d DR . . . .
O41 O 1.2042(4) 0.7111(4) 0.9630(2) 0.0370(11) Uani 1 1 d . . . . .
O3 O 0.5658(5) 0.0953(4) 0.7129(3) 0.0578(16) Uani 1 1 d . . . . .
O70 O 0.9010(4) 0.3869(4) 0.7938(2) 0.0367(11) Uani 1 1 d . . . . .
O42 O 1.1663(4) 0.5925(4) 0.8802(2) 0.0463(13) Uani 1 1 d . . . . .
O51 O 0.7578(4) 0.4089(4) 0.7033(2) 0.0482(13) Uani 1 1 d . . . . .
O22 O 0.5344(4) 0.3654(4) 0.7201(2) 0.0464(13) Uani 1 1 d . . . . .
O31 O 0.9908(4) 0.6675(4) 0.8724(2) 0.0461(13) Uani 1 1 d . . . . .
C66 C 0.7236(6) 0.5449(7) 1.0246(4) 0.049(2) Uani 1 1 d . . . . .
H66A H 0.6952 0.4761 1.0318 0.074 Uiso 1 1 calc R . . . .
H66B H 0.6837 0.5871 1.0375 0.074 Uiso 1 1 calc R . . . .
H66C H 0.7974 0.5783 1.0474 0.074 Uiso 1 1 calc R . . . .
O12 O 0.4616(4) 0.2072(4) 0.7729(3) 0.0534(14) Uani 1 1 d . . . . .
O52 O 0.6394(5) 0.2513(5) 0.6607(3) 0.0562(15) Uani 1 1 d . . . . .
C3 C 0.6165(6) 0.0532(6) 0.7436(4) 0.0448(18) Uani 1 1 d . . . . .
C67 C 0.6000(6) 0.4797(6) 0.9214(4) 0.0418(17) Uani 1 1 d . . . . .
H67A H 0.5940 0.4750 0.8784 0.063 Uiso 1 1 calc R . . . .
H67B H 0.5585 0.5193 0.9353 0.063 Uiso 1 1 calc R . . . .
H67C H 0.5739 0.4100 0.9277 0.063 Uiso 1 1 calc R . . . .
C65 C 0.7585(6) 0.6414(5) 0.9447(4) 0.048(2) Uani 1 1 d . . . . .
H65A H 0.8318 0.6763 0.9681 0.072 Uiso 1 1 calc R . . . .
H65B H 0.7171 0.6827 0.9566 0.072 Uiso 1 1 calc R . . . .
H65C H 0.7542 0.6337 0.9017 0.072 Uiso 1 1 calc R . . . .
C23 C 0.5766(6) 0.4575(5) 0.7523(3) 0.0372(16) Uani 1 1 d . . . . .
C13 C 0.4675(6) 0.1784(6) 0.8214(4) 0.0451(18) Uani 1 1 d . . . . .
C64 C 0.7153(5) 0.5343(5) 0.9570(3) 0.0299(14) Uani 1 1 d . . . . .
C74 C 0.9974(6) 0.2465(6) 0.8011(4) 0.0437(18) Uani 1 1 d . . . . .
C77 C 1.0225(8) 0.1785(7) 0.8429(5) 0.062(3) Uani 1 1 d . . . . .
H77A H 1.0738 0.2227 0.8804 0.092 Uiso 1 1 calc R . . . .
H77B H 1.0515 0.1311 0.8228 0.092 Uiso 1 1 calc R . . . .
H77C H 0.9582 0.1385 0.8519 0.092 Uiso 1 1 calc R . . . .
C24 C 0.5115(6) 0.5264(6) 0.7443(4) 0.0469(19) Uani 1 1 d . . . . .
C76 C 1.0984(7) 0.3120(7) 0.7893(4) 0.059(2) Uani 1 1 d . . . . .
H76A H 1.0841 0.3615 0.7670 0.088 Uiso 1 1 calc R . . . .
H76B H 1.1255 0.2670 0.7655 0.088 Uiso 1 1 calc R . . . .
H76C H 1.1506 0.3497 0.8278 0.088 Uiso 1 1 calc R . . . .
C27 C 0.5650(7) 0.6316(6) 0.7907(4) 0.057(2) Uani 1 1 d . . . . .
H27A H 0.5749 0.6206 0.8315 0.086 Uiso 1 1 calc R . . . .
H27B H 0.5208 0.6737 0.7860 0.086 Uiso 1 1 calc R . . . .
H27C H 0.6333 0.6676 0.7844 0.086 Uiso 1 1 calc R . . . .
C37 C 0.8840(10) 0.7359(9) 0.7351(5) 0.096(4) Uani 1 1 d . . . . .
H37A H 0.9060 0.6886 0.7092 0.144 Uiso 1 1 calc R . . . .
H37B H 0.8962 0.8004 0.7220 0.144 Uiso 1 1 calc R . . . .
H37C H 0.8093 0.7036 0.7322 0.144 Uiso 1 1 calc R . . . .
C75 C 0.9157(8) 0.1754(8) 0.7420(5) 0.076(3) Uani 1 1 d . . . . .
H75A H 0.8517 0.1357 0.7514 0.114 Uiso 1 1 calc R . . . .
H75B H 0.9446 0.1278 0.7221 0.114 Uiso 1 1 calc R . . . .
H75C H 0.8992 0.2180 0.7151 0.114 Uiso 1 1 calc R . . . .
C33 C 0.9340(6) 0.6596(5) 0.8210(3) 0.0364(15) Uani 1 1 d . . . . .
C44 C 1.333(3) 0.7327(17) 0.9035(7) 0.051(3) Uani 0.705(14) 1 d . . P A 1
C53 C 0.7104(7) 0.3331(7) 0.6598(4) 0.050(2) Uani 1 1 d . . . . .
C43 C 1.2292(6) 0.6760(6) 0.9168(4) 0.0406(16) Uani 1 1 d . . . . .
C26 C 0.4032(7) 0.4705(8) 0.7526(5) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.3690 0.4044 0.7222 0.113 Uiso 1 1 calc R . . . .
H26B H 0.3602 0.5137 0.7481 0.113 Uiso 1 1 calc R . . . .
H26C H 0.4112 0.4577 0.7930 0.113 Uiso 1 1 calc R . . . .
C5S C 0.7641(9) 0.0030(8) 0.9384(7) 0.092(4) Uani 1 1 d . . . . .
H5S H 0.8027 0.0090 0.9065 0.110 Uiso 1 1 calc R . . . .
C4 C 0.6048(8) -0.0582(6) 0.7138(4) 0.066(3) Uani 1 1 d . . . . .
C47 C 1.3142(11) 0.7325(13) 0.8361(7) 0.076(4) Uani 0.705(14) 1 d . . P A 1
H47A H 1.2847 0.6609 0.8117 0.114 Uiso 0.705(14) 1 calc R . P A 1
H47B H 1.3807 0.7686 0.8278 0.114 Uiso 0.705(14) 1 calc R . P A 1
H47C H 1.2649 0.7678 0.8261 0.114 Uiso 0.705(14) 1 calc R . P A 1
C4S C 0.6827(7) 0.0501(5) 0.9229(4) 0.0467(19) Uani 1 1 d D . . . .
H4SA H 0.6361 0.0117 0.8823 0.056 Uiso 1 1 calc R . . . .
H4SB H 0.6394 0.0431 0.9521 0.056 Uiso 1 1 calc R . . . .
C5 C 0.6914(9) -0.0898(7) 0.7457(5) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.7595 -0.0427 0.7445 0.114 Uiso 1 1 calc R . . . .
H5B H 0.6814 -0.1606 0.7255 0.114 Uiso 1 1 calc R . . . .
H5C H 0.6894 -0.0863 0.7877 0.114 Uiso 1 1 calc R . . . .
C34 C 0.9472(7) 0.7594(6) 0.8001(4) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.9046(11) 0.8233(9) 0.8406(6) 0.097(4) Uani 1 1 d . . . . .
H35A H 0.9103 0.8879 0.8285 0.145 Uiso 1 1 calc R . . . .
H35B H 0.9451 0.8391 0.8825 0.145 Uiso 1 1 calc R . . . .
H35C H 0.8308 0.7841 0.8369 0.145 Uiso 1 1 calc R . . . .
C16 C 0.3544(17) 0.2283(17) 0.8784(13) 0.080(6) Uani 0.493(18) 1 d . . P B 1
H16A H 0.4142 0.2559 0.9141 0.120 Uiso 0.493(18) 1 calc R . P B 1
H16B H 0.2891 0.2068 0.8908 0.120 Uiso 0.493(18) 1 calc R . P B 1
H16C H 0.3548 0.2819 0.8564 0.120 Uiso 0.493(18) 1 calc R . P B 1
C14 C 0.362(3) 0.1350(17) 0.8376(11) 0.061(5) Uani 0.493(18) 1 d . . P B 1
C6S C 0.7029(11) -0.1155(8) 0.9281(8) 0.114(5) Uani 1 1 d . . . . .
H6SA H 0.6555 -0.1258 0.9544 0.171 Uiso 1 1 calc R . . . .
H6SB H 0.7527 -0.1504 0.9374 0.171 Uiso 1 1 calc R . . . .
H6SC H 0.6620 -0.1444 0.8859 0.171 Uiso 1 1 calc R . . . .
C54 C 0.737(2) 0.3452(18) 0.6082(17) 0.087(7) Uani 0.451(19) 1 d . . P C 1
C25 C 0.5023(12) 0.5424(10) 0.6818(5) 0.103(5) Uani 1 1 d . . . . .
H25A H 0.5725 0.5741 0.6766 0.155 Uiso 1 1 calc R . . . .
H25B H 0.4625 0.5880 0.6758 0.155 Uiso 1 1 calc R . . . .
H25C H 0.4660 0.4755 0.6523 0.155 Uiso 1 1 calc R . . . .
C45 C 1.3821(12) 0.8452(10) 0.9426(9) 0.076(5) Uani 0.705(14) 1 d . . P A 1
H45A H 1.3334 0.8815 0.9337 0.115 Uiso 0.705(14) 1 calc R . P A 1
H45B H 1.4482 0.8808 0.9337 0.115 Uiso 0.705(14) 1 calc R . P A 1
H45C H 1.3956 0.8445 0.9853 0.115 Uiso 0.705(14) 1 calc R . P A 1
C55 C 0.782(3) 0.455(2) 0.5972(13) 0.102(8) Uani 0.451(19) 1 d . . P C 1
H55A H 0.7306 0.4897 0.5990 0.153 Uiso 0.451(19) 1 calc R . P C 1
H55B H 0.7957 0.4490 0.5575 0.153 Uiso 0.451(19) 1 calc R . P C 1
H55C H 0.8469 0.4961 0.6284 0.153 Uiso 0.451(19) 1 calc R . P C 1
C7 C 0.6100(18) -0.0603(12) 0.6485(6) 0.168(9) Uani 1 1 d . . . . .
H7A H 0.5532 -0.0412 0.6278 0.252 Uiso 1 1 calc R . . . .
H7B H 0.6025 -0.1300 0.6278 0.252 Uiso 1 1 calc R . . . .
H7C H 0.6776 -0.0109 0.6484 0.252 Uiso 1 1 calc R . . . .
C56 C 0.822(2) 0.298(3) 0.6003(13) 0.099(8) Uani 0.451(19) 1 d . . P C 1
H56A H 0.8860 0.3365 0.6325 0.148 Uiso 0.451(19) 1 calc R . P C 1
H56B H 0.8360 0.3016 0.5612 0.148 Uiso 0.451(19) 1 calc R . P C 1
H56C H 0.7964 0.2253 0.6024 0.148 Uiso 0.451(19) 1 calc R . P C 1
C46 C 1.4071(10) 0.6711(12) 0.9163(9) 0.077(5) Uani 0.705(14) 1 d . . P A 1
H46A H 1.4190 0.6678 0.9585 0.115 Uiso 0.705(14) 1 calc R . P A 1
H46B H 1.4742 0.7058 0.9082 0.115 Uiso 0.705(14) 1 calc R . P A 1
H46C H 1.3745 0.6008 0.8902 0.115 Uiso 0.705(14) 1 calc R . P A 1
C6 C 0.4994(11) -0.1255(8) 0.7181(11) 0.182(11) Uani 1 1 d . . . . .
H6A H 0.4991 -0.1182 0.7606 0.273 Uiso 1 1 calc R . . . .
H6B H 0.4861 -0.1979 0.6993 0.273 Uiso 1 1 calc R . . . .
H6C H 0.4446 -0.1040 0.6973 0.273 Uiso 1 1 calc R . . . .
O1S O 1.0274(4) 0.6939(3) 1.0166(2) 0.0362(11) Uani 1 1 d . . . . .
H1SA H 1.0011 0.7392 1.0046 0.054 Uiso 1 1 d GR . . . .
H1SB H 1.0916 0.7283 1.0400 0.054 Uiso 1 1 d GR . . . .
O2S O 1.0663(5) 0.5364(5) 0.7538(3) 0.0531(12) Uani 1 1 d . . . . .
H2SA H 1.1020 0.5628 0.7904 0.080 Uiso 1 1 d G . . . .
H2SB H 1.0020 0.5287 0.7509 0.080 Uiso 1 1 d G . . . .
N31S N 0.417(3) 0.172(3) 0.653(3) 0.056(4) Uani 0.452(18) 1 d D . P D 1
H31A H 0.3642 0.1902 0.6712 0.068 Uiso 0.452(18) 1 calc R . P D 1
H31B H 0.4274 0.2113 0.6223 0.068 Uiso 0.452(18) 1 calc R . P D 1
C36 C 1.0639(9) 0.8170(9) 0.8100(7) 0.118(6) Uani 1 1 d . . . . .
H36A H 1.0929 0.7736 0.7866 0.177 Uiso 1 1 calc R . . . .
H36B H 1.0995 0.8331 0.8529 0.177 Uiso 1 1 calc R . . . .
H36C H 1.0743 0.8814 0.7969 0.177 Uiso 1 1 calc R . . . .
C7S C 0.8403(13) 0.0428(11) 0.9924(11) 0.203(13) Uani 1 1 d . . . . .
H7SA H 0.8731 0.1179 0.9988 0.304 Uiso 1 1 calc R . . . .
H7SB H 0.8936 0.0110 0.9915 0.304 Uiso 1 1 calc R . . . .
H7SC H 0.8084 0.0279 1.0254 0.304 Uiso 1 1 calc R . . . .
C15 C 0.3646(19) 0.047(2) 0.8675(14) 0.089(7) Uani 0.493(18) 1 d . . P B 1
H15A H 0.3781 -0.0062 0.8404 0.133 Uiso 0.493(18) 1 calc R . P B 1
H15B H 0.2969 0.0159 0.8760 0.133 Uiso 0.493(18) 1 calc R . P B 1
H15C H 0.4202 0.0735 0.9052 0.133 Uiso 0.493(18) 1 calc R . P B 1
C17 C 0.2683(15) 0.099(2) 0.7820(11) 0.078(6) Uani 0.493(18) 1 d . . P B 1
H17A H 0.2674 0.1575 0.7646 0.116 Uiso 0.493(18) 1 calc R . P B 1
H17B H 0.2032 0.0717 0.7939 0.116 Uiso 0.493(18) 1 calc R . P B 1
H17C H 0.2744 0.0445 0.7521 0.116 Uiso 0.493(18) 1 calc R . P B 1
C33S C 0.399(3) 0.042(3) 0.5601(16) 0.160(14) Uani 0.452(18) 1 d D . P D 1
H33A H 0.3819 0.0875 0.5353 0.240 Uiso 0.452(18) 1 calc R . P D 1
H33B H 0.3593 -0.0303 0.5385 0.240 Uiso 0.452(18) 1 calc R . P D 1
H33C H 0.4739 0.0549 0.5687 0.240 Uiso 0.452(18) 1 calc R . P D 1
C34S C 0.248(2) 0.027(3) 0.6061(18) 0.159(14) Uani 0.452(18) 1 d D . P D 1
H34A H 0.2258 0.0365 0.6433 0.239 Uiso 0.452(18) 1 calc R . P D 1
H34B H 0.2201 -0.0471 0.5856 0.239 Uiso 0.452(18) 1 calc R . P D 1
H34C H 0.2223 0.0655 0.5797 0.239 Uiso 0.452(18) 1 calc R . P D 1
C57 C 0.646(2) 0.286(3) 0.5494(11) 0.106(9) Uani 0.451(19) 1 d . . P C 1
H57A H 0.6276 0.2113 0.5447 0.159 Uiso 0.451(19) 1 calc R . P C 1
H57B H 0.6696 0.3050 0.5146 0.159 Uiso 0.451(19) 1 calc R . P C 1
H57C H 0.5847 0.3049 0.5521 0.159 Uiso 0.451(19) 1 calc R . P C 1
C32S C 0.368(2) 0.066(2) 0.6214(13) 0.110(8) Uani 0.452(18) 1 d D . P D 1
H32S H 0.3918 0.0235 0.6475 0.132 Uiso 0.452(18) 1 calc R . P D 1
C33T C 0.512(3) 0.055(3) 0.583(2) 0.25(2) Uani 0.548(18) 1 d D . P D 2
H33D H 0.5032 -0.0104 0.5943 0.380 Uiso 0.548(18) 1 calc R . P D 2
H33E H 0.5810 0.1062 0.6054 0.380 Uiso 0.548(18) 1 calc R . P D 2
H33F H 0.5069 0.0441 0.5395 0.380 Uiso 0.548(18) 1 calc R . P D 2
C8A C 0.426(2) 0.095(2) 0.5968(15) 0.142(9) Uani 0.548(18) 1 d D . P D 2
H8A H 0.4150 0.1298 0.5634 0.170 Uiso 0.548(18) 1 calc R . P D 2
C34T C 0.321(2) -0.001(3) 0.5767(18) 0.197(15) Uani 0.548(18) 1 d D . P D 2
H34D H 0.2674 0.0146 0.5500 0.295 Uiso 0.548(18) 1 calc R . P D 2
H34E H 0.2979 -0.0157 0.6123 0.295 Uiso 0.548(18) 1 calc R . P D 2
H34F H 0.3327 -0.0608 0.5553 0.295 Uiso 0.548(18) 1 calc R . P D 2
N31T N 0.435(3) 0.176(3) 0.649(2) 0.056(4) Uani 0.548(18) 1 d D . P D 2
H31C H 0.3723 0.1491 0.6642 0.068 Uiso 0.548(18) 1 calc R . P D 2
H31D H 0.4276 0.2354 0.6331 0.068 Uiso 0.548(18) 1 calc R . P D 2
C14A C 0.372(4) 0.1490(19) 0.8436(12) 0.075(6) Uani 0.507(18) 1 d . . P B 2
C16A C 0.318(2) 0.232(2) 0.8376(15) 0.097(7) Uani 0.507(18) 1 d . . P B 2
H16D H 0.3677 0.3007 0.8599 0.146 Uiso 0.507(18) 1 calc R . P B 2
H16E H 0.2567 0.2149 0.8542 0.146 Uiso 0.507(18) 1 calc R . P B 2
H16F H 0.2950 0.2309 0.7950 0.146 Uiso 0.507(18) 1 calc R . P B 2
C17A C 0.299(2) 0.038(2) 0.8020(15) 0.114(9) Uani 0.507(18) 1 d . . P B 2
H17D H 0.2832 0.0424 0.7599 0.171 Uiso 0.507(18) 1 calc R . P B 2
H17E H 0.2335 0.0154 0.8141 0.171 Uiso 0.507(18) 1 calc R . P B 2
H17F H 0.3348 -0.0110 0.8063 0.171 Uiso 0.507(18) 1 calc R . P B 2
C15A C 0.3956(17) 0.139(2) 0.9105(12) 0.094(7) Uani 0.507(18) 1 d . . P B 2
H15D H 0.4292 0.0875 0.9137 0.142 Uiso 0.507(18) 1 calc R . P B 2
H15E H 0.3298 0.1167 0.9223 0.142 Uiso 0.507(18) 1 calc R . P B 2
H15F H 0.4424 0.2059 0.9372 0.142 Uiso 0.507(18) 1 calc R . P B 2
C56A C 0.725(3) 0.226(2) 0.5679(14) 0.156(16) Uani 0.549(19) 1 d . . P C 2
H56D H 0.7744 0.2033 0.5929 0.234 Uiso 0.549(19) 1 calc R . P C 2
H56E H 0.7381 0.2231 0.5280 0.234 Uiso 0.549(19) 1 calc R . P C 2
H56F H 0.6531 0.1804 0.5637 0.234 Uiso 0.549(19) 1 calc R . P C 2
C54A C 0.7390(15) 0.3341(14) 0.5970(8) 0.059(6) Uani 0.549(19) 1 d . . P C 2
C57A C 0.673(3) 0.390(3) 0.5709(15) 0.153(13) Uani 0.549(19) 1 d . . P C 2
H57D H 0.5990 0.3492 0.5653 0.229 Uiso 0.549(19) 1 calc R . P C 2
H57E H 0.6854 0.3989 0.5319 0.229 Uiso 0.549(19) 1 calc R . P C 2
H57F H 0.6915 0.4576 0.5983 0.229 Uiso 0.549(19) 1 calc R . P C 2
C55A C 0.850(2) 0.400(3) 0.6115(11) 0.140(15) Uani 0.549(19) 1 d . . P C 2
H55D H 0.8601 0.4689 0.6346 0.210 Uiso 0.549(19) 1 calc R . P C 2
H55E H 0.8709 0.4048 0.5741 0.210 Uiso 0.549(19) 1 calc R . P C 2
H55F H 0.8924 0.3691 0.6354 0.210 Uiso 0.549(19) 1 calc R . P C 2
O41T O 0.3413(15) 0.2878(15) 0.5761(7) 0.0531(12) Uani 0.290(7) 1 d D . P . .
C43T C 0.329(3) 0.285(2) 0.4699(9) 0.097(10) Uani 0.290(7) 1 d D . P . .
H43T H 0.3516 0.2242 0.4697 0.117 Uiso 0.290(7) 1 calc R . P . .
C42T C 0.365(2) 0.3450(19) 0.5329(9) 0.069(7) Uani 0.290(7) 1 d D . P . .
H42A H 0.4422 0.3802 0.5430 0.083 Uiso 0.290(7) 1 calc R . P . .
H42B H 0.3340 0.3995 0.5366 0.083 Uiso 0.290(7) 1 calc R . P . .
C45T C 0.381(3) 0.341(2) 0.4274(12) 0.093(10) Uani 0.290(7) 1 d D . P . .
H45G H 0.3628 0.4023 0.4258 0.140 Uiso 0.290(7) 1 calc R . P . .
H45H H 0.3573 0.2942 0.3870 0.140 Uiso 0.290(7) 1 calc R . P . .
H45I H 0.4576 0.3616 0.4420 0.140 Uiso 0.290(7) 1 calc R . P . .
C44T C 0.212(3) 0.241(4) 0.4429(16) 0.144(18) Uani 0.290(7) 1 d D . P . .
H44A H 0.1784 0.2012 0.4690 0.216 Uiso 0.290(7) 1 calc R . P . .
H44B H 0.1961 0.1952 0.4029 0.216 Uiso 0.290(7) 1 calc R . P . .
H44C H 0.1857 0.2972 0.4394 0.216 Uiso 0.290(7) 1 calc R . P . .
C22T C 0.2093(16) 0.5987(15) 0.6582(11) 0.075(6) Uani 0.384(7) 1 d D . P . .
H22A H 0.2580 0.5936 0.6330 0.090 Uiso 0.384(7) 1 calc R . P . .
H22B H 0.2515 0.6428 0.6987 0.090 Uiso 0.384(7) 1 calc R . P . .
O21T O 0.1530(11) 0.4987(11) 0.6634(6) 0.0531(12) Uani 0.384(7) 1 d D . P . .
C23T C 0.137(2) 0.6485(17) 0.6305(12) 0.099(8) Uani 0.384(7) 1 d D . P . .
H23T H 0.0825 0.6435 0.6534 0.119 Uiso 0.384(7) 1 calc R . P . .
C25T C 0.197(3) 0.7619(16) 0.6388(19) 0.161(16) Uani 0.384(7) 1 d D . P . .
H25D H 0.2531 0.7873 0.6763 0.241 Uiso 0.384(7) 1 calc R . P . .
H25E H 0.1495 0.8005 0.6408 0.241 Uiso 0.384(7) 1 calc R . P . .
H25F H 0.2275 0.7715 0.6048 0.241 Uiso 0.384(7) 1 calc R . P . .
C24T C 0.080(3) 0.596(3) 0.5659(13) 0.149(14) Uani 0.384(7) 1 d D . P . .
H24A H 0.1310 0.5859 0.5436 0.223 Uiso 0.384(7) 1 calc R . P . .
H24B H 0.0448 0.6382 0.5484 0.223 Uiso 0.384(7) 1 calc R . P . .
H24C H 0.0286 0.5281 0.5634 0.223 Uiso 0.384(7) 1 calc R . P . .
O4 O 0.1806(12) 0.3261(12) 0.6128(8) 0.0531(12) Uani 0.330(7) 1 d D . P E 2
C2 C 0.067(2) 0.1440(14) 0.5834(13) 0.101(9) Uani 0.330(7) 1 d D . P E 2
H2 H 0.0920 0.1404 0.5460 0.121 Uiso 0.330(7) 1 calc R . P E 2
C1 C -0.048(2) 0.078(2) 0.5713(14) 0.099(10) Uani 0.330(7) 1 d D . P E 2
H1A H -0.0682 0.0821 0.6093 0.149 Uiso 0.330(7) 1 calc R . P E 2
H1B H -0.0586 0.0057 0.5533 0.149 Uiso 0.330(7) 1 calc R . P E 2
H1C H -0.0909 0.1028 0.5436 0.149 Uiso 0.330(7) 1 calc R . P E 2
C9 C 0.092(2) 0.2522(14) 0.6174(15) 0.101(9) Uani 0.330(7) 1 d D . P E 2
H9A H 0.0312 0.2729 0.6037 0.121 Uiso 0.330(7) 1 calc R . P E 2
H9B H 0.0992 0.2529 0.6605 0.121 Uiso 0.330(7) 1 calc R . P E 2
C10 C 0.126(3) 0.098(3) 0.632(2) 0.168(16) Uani 0.330(7) 1 d D . P E 2
H10A H 0.1155 0.0258 0.6142 0.252 Uiso 0.330(7) 1 calc R . P E 2
H10B H 0.0963 0.1002 0.6674 0.252 Uiso 0.330(7) 1 calc R . P E 2
H10C H 0.2007 0.1391 0.6454 0.252 Uiso 0.330(7) 1 calc R . P E 2
C44A C 1.337(8) 0.731(5) 0.9098(16) 0.063(7) Uani 0.295(14) 1 d . . P A 2
C45A C 1.335(3) 0.839(3) 0.900(2) 0.074(8) Uani 0.295(14) 1 d . . P A 2
H45D H 1.2783 0.8273 0.8640 0.111 Uiso 0.295(14) 1 calc R . P A 2
H45E H 1.4021 0.8784 0.8936 0.111 Uiso 0.295(14) 1 calc R . P A 2
H45F H 1.3228 0.8770 0.9351 0.111 Uiso 0.295(14) 1 calc R . P A 2
C46A C 1.422(2) 0.767(3) 0.9728(16) 0.076(9) Uani 0.295(14) 1 d . . P A 2
H46D H 1.4042 0.8142 1.0014 0.115 Uiso 0.295(14) 1 calc R . P A 2
H46E H 1.4911 0.8029 0.9676 0.115 Uiso 0.295(14) 1 calc R . P A 2
H46F H 1.4228 0.7066 0.9882 0.115 Uiso 0.295(14) 1 calc R . P A 2
C47A C 1.350(3) 0.654(3) 0.8565(19) 0.086(10) Uani 0.295(14) 1 d . . P A 2
H47D H 1.3446 0.5881 0.8674 0.129 Uiso 0.295(14) 1 calc R . P A 2
H47E H 1.4188 0.6843 0.8492 0.129 Uiso 0.295(14) 1 calc R . P A 2
H47F H 1.2948 0.6409 0.8199 0.129 Uiso 0.295(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.9902(6) 2_767 ?
Tb1 P63 3.2039(16) . ?
Tb1 O61 2.577(4) . ?
Tb1 O72 2.269(4) . ?
Tb1 O62 2.516(4) . ?
Tb1 O62 2.364(4) 2_767 ?
Tb1 O41 2.496(5) . ?
Tb1 O42 2.429(5) . ?
Tb1 O31 2.275(5) . ?
Tb1 C43 2.851(7) . ?
Tb1 O1S 2.411(5) . ?
Cr1 O60 1.958(4) . ?
Cr1 O1 1.911(5) . ?
Cr1 O71 1.931(5) . ?
Cr1 O11 2.007(5) . ?
Cr1 O2 1.989(4) . ?
Cr1 O3S 2.104(5) . ?
Cr2 O21 1.989(5) . ?
Cr2 O1 1.948(4) . ?
Cr2 O32 2.020(5) . ?
Cr2 O61 1.990(4) . ?
Cr2 O70 1.983(5) . ?
Cr2 O51 1.972(5) . ?
Cr3 O1 1.908(5) . ?
Cr3 O3 1.981(5) . ?
Cr3 O22 1.969(5) . ?
Cr3 O12 1.974(6) . ?
Cr3 O52 1.979(6) . ?
Cr3 N31S 2.17(6) . ?
Cr3 N31T 2.07(5) . ?
P63 O60 1.518(4) . ?
P63 O61 1.546(4) . ?
P63 O62 1.532(4) . ?
P63 C64 1.832(6) . ?
P73 O71 1.526(5) . ?
P73 O72 1.528(5) . ?
P73 O70 1.527(5) . ?
P73 C74 1.821(7) . ?
O21 C23 1.271(8) . ?
O32 C33 1.242(9) . ?
O11 C13 1.245(9) . ?
O62 Tb1 2.364(4) 2_767 ?
O2 C3 1.247(9) . ?
O3S C4S 1.452(8) . ?
O41 C43 1.265(8) . ?
O3 C3 1.253(9) . ?
O42 C43 1.265(9) . ?
O51 C53 1.239(10) . ?
O22 C23 1.269(8) . ?
O31 C33 1.268(9) . ?
C66 C64 1.538(10) . ?
O12 C13 1.262(10) . ?
O52 C53 1.266(10) . ?
C3 C4 1.543(10) . ?
C67 C64 1.534(10) . ?
C65 C64 1.533(9) . ?
C23 C24 1.528(9) . ?
C13 C14 1.55(5) . ?
C13 C14A 1.48(5) . ?
C74 C77 1.542(12) . ?
C74 C76 1.525(11) . ?
C74 C75 1.552(12) . ?
C24 C27 1.540(11) . ?
C24 C26 1.534(13) . ?
C24 C25 1.499(13) . ?
C37 C34 1.523(13) . ?
C33 C34 1.529(9) . ?
C44 C43 1.54(4) . ?
C44 C47 1.542(19) . ?
C44 C45 1.546(19) . ?
C44 C46 1.55(2) . ?
C53 C54 1.35(4) . ?
C53 C54A 1.59(2) . ?
C43 C44A 1.51(12) . ?
C5S C4S 1.497(13) . ?
C5S C6S 1.566(14) . ?
C5S C7S 1.38(2) . ?
C4 C5 1.517(13) . ?
C4 C7 1.534(16) . ?
C4 C6 1.509(18) . ?
C34 C35 1.520(14) . ?
C34 C36 1.522(13) . ?
C16 C14 1.53(3) . ?
C14 C15 1.53(2) . ?
C14 C17 1.54(2) . ?
C54 C55 1.56(3) . ?
C54 C56 1.55(3) . ?
C54 C57 1.57(3) . ?
N31S C32S 1.428(19) . ?
C33S C32S 1.585(19) . ?
C34S C32S 1.523(18) . ?
C33T C8A 1.542(18) . ?
C8A C34T 1.561(18) . ?
C8A N31T 1.479(19) . ?
C14A C16A 1.58(3) . ?
C14A C17A 1.58(3) . ?
C14A C15A 1.57(3) . ?
C56A C54A 1.49(2) . ?
C54A C57A 1.49(2) . ?
C54A C55A 1.46(2) . ?
O41T C42T 1.420(17) . ?
C43T C42T 1.466(17) . ?
C43T C45T 1.518(17) . ?
C43T C44T 1.509(19) . ?
C22T O21T 1.417(16) . ?
C22T C23T 1.506(17) . ?
C23T C25T 1.507(18) . ?
C23T C24T 1.496(18) . ?
O4 C9 1.379(16) . ?
C2 C1 1.517(17) . ?
C2 C9 1.487(16) . ?
C2 C10 1.621(19) . ?
C44A C45A 1.58(4) . ?
C44A C46A 1.59(4) . ?
C44A C47A 1.58(4) . ?

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
P63 Tb1 Tb1 60.88(3) . 2_767 ?
O61 Tb1 Tb1 88.36(9) . 2_767 ?
O61 Tb1 P63 28.47(10) . . ?
O61 Tb1 C43 142.80(19) . . ?
O72 Tb1 Tb1 78.42(12) . 2_767 ?
O72 Tb1 P63 83.19(11) . . ?
O72 Tb1 O61 80.68(14) . . ?
O72 Tb1 O62 85.16(15) . . ?
O72 Tb1 O62 75.57(15) . 2_767 ?
O72 Tb1 O41 119.70(16) . . ?
O72 Tb1 O42 76.88(16) . . ?
O72 Tb1 O31 120.57(18) . . ?
O72 Tb1 C43 98.81(18) . . ?
O72 Tb1 O1S 149.26(17) . . ?
O62 Tb1 Tb1 33.91(10) . 2_767 ?
O62 Tb1 Tb1 36.43(10) 2_767 2_767 ?
O62 Tb1 P63 27.90(10) . . ?
O62 Tb1 P63 96.84(10) 2_767 . ?
O62 Tb1 O61 122.82(14) 2_767 . ?
O62 Tb1 O61 56.32(14) . . ?
O62 Tb1 O62 70.33(16) 2_767 . ?
O62 Tb1 O41 83.03(15) 2_767 . ?
O62 Tb1 O42 100.39(17) 2_767 . ?
O62 Tb1 C43 92.33(19) 2_767 . ?
O62 Tb1 C43 160.8(2) . . ?
O62 Tb1 O1S 79.05(15) 2_767 . ?
O41 Tb1 Tb1 113.33(11) . 2_767 ?
O41 Tb1 P63 155.89(11) . . ?
O41 Tb1 O61 151.93(15) . . ?
O41 Tb1 O62 137.90(15) . . ?
O41 Tb1 C43 26.30(18) . . ?
O42 Tb1 Tb1 134.81(14) . 2_767 ?
O42 Tb1 P63 149.35(13) . . ?
O42 Tb1 O61 123.62(16) . . ?
O42 Tb1 O62 161.48(16) . . ?
O42 Tb1 O41 52.48(16) . . ?
O42 Tb1 C43 26.19(19) . . ?
O31 Tb1 Tb1 147.86(14) . 2_767 ?
O31 Tb1 P63 93.80(14) . . ?
O31 Tb1 O61 71.35(16) . . ?
O31 Tb1 O62 161.74(17) . 2_767 ?
O31 Tb1 O62 116.78(17) . . ?
O31 Tb1 O41 81.21(18) . . ?
O31 Tb1 O42 77.1(2) . . ?
O31 Tb1 C43 77.4(2) . . ?
O31 Tb1 O1S 87.61(18) . . ?
C43 Tb1 Tb1 128.28(17) . 2_767 ?
C43 Tb1 P63 170.83(17) . . ?
O1S Tb1 Tb1 70.86(11) . 2_767 ?
O1S Tb1 P63 82.89(12) . . ?
O1S Tb1 O61 99.14(15) . . ?
O1S Tb1 O62 70.03(14) . . ?
O1S Tb1 O41 73.39(16) . . ?
O1S Tb1 O42 125.14(16) . . ?
O1S Tb1 C43 99.28(19) . . ?
O60 Cr1 O11 87.29(19) . . ?
O60 Cr1 O2 168.1(2) . . ?
O60 Cr1 O3S 80.88(18) . . ?
O1 Cr1 O60 95.00(19) . . ?
O1 Cr1 O71 92.7(2) . . ?
O1 Cr1 O11 96.6(2) . . ?
O1 Cr1 O2 96.5(2) . . ?
O1 Cr1 O3S 174.78(19) . . ?
O71 Cr1 O60 95.21(18) . . ?
O71 Cr1 O11 170.2(2) . . ?
O71 Cr1 O2 87.2(2) . . ?
O71 Cr1 O3S 84.56(19) . . ?
O11 Cr1 O3S 86.4(2) . . ?
O2 Cr1 O11 88.4(2) . . ?
O2 Cr1 O3S 87.77(19) . . ?
O21 Cr2 O32 83.3(2) . . ?
O21 Cr2 O61 92.24(18) . . ?
O1 Cr2 O21 91.28(19) . . ?
O1 Cr2 O32 173.9(2) . . ?
O1 Cr2 O61 96.88(18) . . ?
O1 Cr2 O70 93.9(2) . . ?
O1 Cr2 O51 95.8(2) . . ?
O61 Cr2 O32 86.16(19) . . ?
O70 Cr2 O21 174.7(2) . . ?
O70 Cr2 O32 91.4(2) . . ?
O70 Cr2 O61 88.29(19) . . ?
O51 Cr2 O21 90.6(2) . . ?
O51 Cr2 O32 81.5(2) . . ?
O51 Cr2 O61 166.9(2) . . ?
O51 Cr2 O70 87.7(2) . . ?
O1 Cr3 O3 96.4(2) . . ?
O1 Cr3 O22 95.5(2) . . ?
O1 Cr3 O12 95.1(2) . . ?
O1 Cr3 O52 96.4(2) . . ?
O1 Cr3 N31S 174.0(11) . . ?
O1 Cr3 N31T 176.7(16) . . ?
O3 Cr3 N31S 87.0(16) . . ?
O3 Cr3 N31T 86.2(14) . . ?
O22 Cr3 O3 168.1(2) . . ?
O22 Cr3 O12 87.9(2) . . ?
O22 Cr3 O52 92.3(2) . . ?
O22 Cr3 N31S 81.2(16) . . ?
O22 Cr3 N31T 82.0(14) . . ?
O12 Cr3 O3 91.2(3) . . ?
O12 Cr3 O52 168.4(3) . . ?
O12 Cr3 N31S 79.9(15) . . ?
O12 Cr3 N31T 86.8(12) . . ?
O52 Cr3 O3 86.2(3) . . ?
O52 Cr3 N31S 88.7(15) . . ?
O52 Cr3 N31T 81.7(12) . . ?
O60 P63 Tb1 132.00(17) . . ?
O60 P63 O61 113.0(2) . . ?
O60 P63 O62 113.5(3) . . ?
O60 P63 C64 108.1(3) . . ?
O61 P63 Tb1 52.64(16) . . ?
O61 P63 C64 109.6(3) . . ?
O62 P63 Tb1 50.22(16) . . ?
O62 P63 O61 102.7(2) . . ?
O62 P63 C64 109.7(3) . . ?
C64 P63 Tb1 119.9(2) . . ?
O71 P73 O72 108.9(3) . . ?
O71 P73 O70 113.4(3) . . ?
O71 P73 C74 107.2(3) . . ?
O72 P73 C74 108.4(3) . . ?
O70 P73 O72 110.5(3) . . ?
O70 P73 C74 108.3(3) . . ?
C23 O21 Cr2 128.0(4) . . ?
P63 O60 Cr1 131.3(3) . . ?
Cr1 O1 Cr2 125.1(2) . . ?
Cr3 O1 Cr1 117.9(2) . . ?
Cr3 O1 Cr2 117.0(2) . . ?
P73 O71 Cr1 141.0(3) . . ?
C33 O32 Cr2 139.9(5) . . ?
C13 O11 Cr1 133.1(5) . . ?
Cr2 O61 Tb1 121.31(18) . . ?
P63 O61 Tb1 98.9(2) . . ?
P63 O61 Cr2 133.8(3) . . ?
P73 O72 Tb1 126.3(3) . . ?
Tb1 O62 Tb1 109.67(16) 2_767 . ?
P63 O62 Tb1 101.9(2) . . ?
P63 O62 Tb1 143.3(2) . 2_767 ?
C3 O2 Cr1 129.9(5) . . ?
C4S O3S Cr1 126.4(4) . . ?
C43 O41 Tb1 92.7(4) . . ?
C3 O3 Cr3 133.9(5) . . ?
P73 O70 Cr2 125.6(3) . . ?
C43 O42 Tb1 95.8(4) . . ?
C53 O51 Cr2 135.8(6) . . ?
C23 O22 Cr3 133.3(5) . . ?
C33 O31 Tb1 140.8(5) . . ?
C13 O12 Cr3 131.0(5) . . ?
C53 O52 Cr3 125.1(5) . . ?
O2 C3 O3 126.0(7) . . ?
O2 C3 C4 117.4(7) . . ?
O3 C3 C4 116.6(7) . . ?
O21 C23 C24 120.1(6) . . ?
O22 C23 O21 124.3(6) . . ?
O22 C23 C24 115.6(6) . . ?
O11 C13 O12 124.8(7) . . ?
O11 C13 C14 119.5(10) . . ?
O11 C13 C14A 117.0(11) . . ?
O12 C13 C14 115.5(9) . . ?
O12 C13 C14A 118.2(10) . . ?
C66 C64 P63 108.7(5) . . ?
C67 C64 P63 109.3(4) . . ?
C67 C64 C66 109.2(6) . . ?
C65 C64 P63 109.7(5) . . ?
C65 C64 C66 110.1(6) . . ?
C65 C64 C67 109.9(6) . . ?
C77 C74 P73 108.3(5) . . ?
C77 C74 C75 108.8(8) . . ?
C76 C74 P73 110.9(5) . . ?
C76 C74 C77 109.4(7) . . ?
C76 C74 C75 112.0(7) . . ?
C75 C74 P73 107.3(6) . . ?
C23 C24 C27 110.6(6) . . ?
C23 C24 C26 108.0(7) . . ?
C26 C24 C27 110.0(7) . . ?
C25 C24 C23 107.7(7) . . ?
C25 C24 C27 109.7(8) . . ?
C25 C24 C26 110.8(9) . . ?
O32 C33 O31 124.5(6) . . ?
O32 C33 C34 118.5(7) . . ?
O31 C33 C34 117.1(7) . . ?
C43 C44 C47 109.7(17) . . ?
C43 C44 C45 110.0(17) . . ?
C43 C44 C46 107.8(16) . . ?
C47 C44 C45 110.1(19) . . ?
C47 C44 C46 107.4(18) . . ?
C45 C44 C46 111.7(19) . . ?
O51 C53 O52 125.1(8) . . ?
O51 C53 C54 114.4(13) . . ?
O51 C53 C54A 119.7(10) . . ?
O52 C53 C54 120.5(12) . . ?
O52 C53 C54A 115.3(9) . . ?
O41 C43 Tb1 61.0(4) . . ?
O41 C43 O42 118.9(6) . . ?
O41 C43 C44 121.9(8) . . ?
O41 C43 C44A 118.7(13) . . ?
O42 C43 Tb1 58.0(3) . . ?
O42 C43 C44 119.2(7) . . ?
O42 C43 C44A 122.2(13) . . ?
C44 C43 Tb1 176.5(7) . . ?
C44A C43 Tb1 177.2(13) . . ?
C4S C5S C6S 106.0(9) . . ?
C7S C5S C4S 121.2(13) . . ?
C7S C5S C6S 111.8(11) . . ?
C5 C4 C3 111.9(7) . . ?
C5 C4 C7 109.6(10) . . ?
C7 C4 C3 106.7(8) . . ?
C6 C4 C3 105.0(9) . . ?
C6 C4 C5 110.7(10) . . ?
C6 C4 C7 112.9(13) . . ?
O3S C4S C5S 112.3(7) . . ?
C37 C34 C33 110.8(7) . . ?
C35 C34 C37 109.0(9) . . ?
C35 C34 C33 106.4(7) . . ?
C35 C34 C36 109.1(10) . . ?
C36 C34 C37 113.3(9) . . ?
C36 C34 C33 108.0(7) . . ?
C16 C14 C13 105(2) . . ?
C16 C14 C17 106(2) . . ?
C15 C14 C13 109(2) . . ?
C15 C14 C16 114(3) . . ?
C15 C14 C17 111(2) . . ?
C17 C14 C13 112(2) . . ?
C53 C54 C55 121(2) . . ?
C53 C54 C56 110(2) . . ?
C53 C54 C57 115(2) . . ?
C55 C54 C57 102(2) . . ?
C56 C54 C55 104(2) . . ?
C56 C54 C57 103(2) . . ?
C32S N31S Cr3 126(4) . . ?
N31S C32S C33S 112(4) . . ?
N31S C32S C34S 114.1(19) . . ?
C34S C32S C33S 107.0(16) . . ?
C33T C8A C34T 106.9(16) . . ?
N31T C8A C33T 128(3) . . ?
N31T C8A C34T 115(2) . . ?
C8A N31T Cr3 123(3) . . ?
C13 C14A C16A 109(2) . . ?
C13 C14A C17A 106(2) . . ?
C13 C14A C15A 113(2) . . ?
C16A C14A C17A 111(3) . . ?
C15A C14A C16A 110(3) . . ?
C15A C14A C17A 108(3) . . ?
C56A C54A C53 107.3(16) . . ?
C57A C54A C53 100.5(16) . . ?
C57A C54A C56A 122(3) . . ?
C55A C54A C53 106.1(14) . . ?
C55A C54A C56A 110(2) . . ?
C55A C54A C57A 109(3) . . ?
C42T C43T C45T 114.3(17) . . ?
C42T C43T C44T 116.1(19) . . ?
C44T C43T C45T 109.2(17) . . ?
O41T C42T C43T 115.9(17) . . ?
O21T C22T C23T 111.6(15) . . ?
C22T C23T C25T 109.4(17) . . ?
C24T C23T C22T 113.3(17) . . ?
C24T C23T C25T 112.0(17) . . ?
C1 C2 C10 103.3(15) . . ?
C9 C2 C1 112.7(15) . . ?
C9 C2 C10 102.4(15) . . ?
O4 C9 C2 116.9(16) . . ?
C43 C44A C45A 105(4) . . ?
C43 C44A C46A 110(5) . . ?
C43 C44A C47A 105(4) . . ?
C45A C44A C46A 101(4) . . ?
C45A C44A C47A 118(5) . . ?
C47A C44A C46A 118(5) . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'

_database_code_depnum_ccdc_archive 'CCDC 999507'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cr6Dy2P4
_audit_creation_date             2014-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C90 H186 Cr6 Dy2 N2 O42 P4, 2(H2 O), 0.62(C4 H10 O), 1.39(C4 H9 O1)'
_chemical_formula_sum            'C98 H210 Cr6 Dy2 N2 O46 P4'
_chemical_formula_weight         2913.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr6Dy2P6O50C100H150
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7094(6)
_cell_length_b                   14.0352(5)
_cell_length_c                   23.1626(9)
_cell_angle_alpha                100.096(3)
_cell_angle_beta                 100.639(3)
_cell_angle_gamma                108.186(4)
_cell_volume                     4029.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7974
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.2440
_cell_measurement_theta_min      3.5340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24552
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   48.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00    9.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798 -178.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00    3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000  -90.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0295555000
_diffrn_orient_matrix_UB_12      0.0438581000
_diffrn_orient_matrix_UB_13      0.0245600000
_diffrn_orient_matrix_UB_21      0.0012250000
_diffrn_orient_matrix_UB_22      -0.0329183000
_diffrn_orient_matrix_UB_23      0.0199100000
_diffrn_orient_matrix_UB_31      0.0479434000
_diffrn_orient_matrix_UB_32      -0.0032161000
_diffrn_orient_matrix_UB_33      -0.0059735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12604
_reflns_number_total             16253
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         16253
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.078
_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)+(0.0945P)²+19.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          
;
Different moieties of the multi-metal cluster and the crystallized solvent were disordered. 
The disorder of the methyl groups corresponding to the pivalate ligands was treated as a two part disorder.
The carbon-carbon distances of the disorder pivalates were restrained to be equal using SADI command. 
The ADPs were also restrained using RIGU command. 
The isopropyl amine ligand and the isobutyl alcohol were also disordered. 
As in the case of the pivalates, the isopropyl amine ligand was treated as a 2 part disorder, but the isobutanol was treated as a 3 components disorder. 
The occupancies of the three components were restrined to sum 1 using the command SUMP.
In this case the C-C, C-N and the C-O distances were restrained using Dfix commands. 
The ADPs were restrained using RIGU command and constrained using EADP. 
The amount of solvent molecules was calculated using Squeeze. 
Squeeze results:
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.023 -0.009  0.000      1050       182 ' '
   2  0.391  0.366  0.540        16         1 ' '
   3  0.398  0.484  0.614        10         1 ' '
   4  0.609  0.634  0.460        16         1 ' '
   5  0.602  0.516  0.385         9         1 ' '

The 182 electrons per cell calculated correspond to 2 isobutanol and 2 water molecules.    
The hydrogens corresponding to a hydroxyl group were omitted  
but introduced in the formula. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C8A-C34T
 1.54 with sigma of 0.02
 C33T-C8A
 1.54 with sigma of 0.02
 C33T-C34T
 2.5 with sigma of 0.02
 O3S-H3S
 0.87 with sigma of 0.01
 C9-C2
 1.54 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C9-C1
 2.5 with sigma of 0.02
 C9-O4
 1.45 with sigma of 0.02
 C2-O4
 2.4 with sigma of 0.02
 C22T-C23T
 1.54 with sigma of 0.02
 C25T-C23T
 1.54 with sigma of 0.02
 C25T-C22T
 2.5 with sigma of 0.02
 C23T-C24T
 1.54 with sigma of 0.02
 C22T-C24T
 2.5 with sigma of 0.02
 C24T-C25T
 2.5 with sigma of 0.02
 O21T-C22T
 1.45 with sigma of 0.02
 C23T-O21T
 2.4 with sigma of 0.02
 C42T-C43T
 1.54 with sigma of 0.02
 C45T-C43T
 1.54 with sigma of 0.02
 C42T-C45T
 2.5 with sigma of 0.02
 C44T-C43T
 1.54 with sigma of 0.02
 C45T-C44T
 2.5 with sigma of 0.02
 C44T-C42T
 2.5 with sigma of 0.02
 O41T-C42T
 1.45 with sigma of 0.02
 C43T-O41T
 2.4 with sigma of 0.02
 C34S-C33S
 2.5 with sigma of 0.02
 C32S-C33S
 1.54 with sigma of 0.02
 C32S-C34S
 1.54 with sigma of 0.02
 N31T-C8A
 1.45 with sigma of 0.02
 N31S-C32S
 1.45 with sigma of 0.02
 C34S-N31S
 2.44 with sigma of 0.02
 C2-C10
 1.54 with sigma of 0.02
 C9-C10
 2.5 with sigma of 0.02
 C10-C1
 2.5 with sigma of 0.02
 C4S-H3S
 1.920909 with sigma of 0.02
 Cr1-H3S
 2.700384 with sigma of 0.02
 C14-C15 \\sim C14-C16 \\sim C14-C17
 with sigma of 0.02
 C14A-C15A \\sim C14A-C16A \\sim C14A-C17A
 with sigma of 0.02
 C54A-C55A \\sim C54A-C56A \\sim C54A-C57A
 with sigma of 0.02
 C54-C55 \\sim C54-C56 \\sim C54-C57
 with sigma of 0.02
 C57-C55 \\sim C55-C56 \\sim C56-C57
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C57A \\sim C57 \\sim C56A \\sim C56 \\sim C55A \\sim C55: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C33T \\sim C8A \\sim C34T \\sim C33S \\sim C32S \\sim C34S \\sim N31T \\sim
N31S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) = Uanis(C9)
Uanis(O2S) = Uanis(O41T) = Uanis(O4) = Uanis(O21T)
Uanis(N31S) = Uanis(N31T)
Uanis(C10) = Uanis(C1)
4. Rigid body (RIGU) restrains
 C15, C14, C16, C17, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C15A, C16A, C17A, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C57, C56, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23T, C22T, O21T, C25T, C24T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42T, O41T, C43T, C44T, C45T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8A, C33T, C34T, N31T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34T, C8A, C33T, N31T, C32S, C34S, C33S, N31S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C1, C2, C9, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O41T)+Sof(H41T)+Sof(C43T)+Sof(H43T)+Sof(C42T)+Sof(H42A)+Sof(H42B)+
 Sof(C45T)+Sof(H45D)+Sof(H45E)+Sof(H45F)+Sof(C44T)+Sof(H44A)+Sof(H44B)+
 Sof(H44C)]+1*[Sof(C22T)+Sof(H22A)+Sof(H22B)+Sof(O21T)+Sof(C23T)+Sof(H23T)+
 Sof(C25T)+Sof(H25D)+Sof(H25E)+Sof(H25F)+Sof(C24T)+Sof(H24A)+Sof(H24B)+
 Sof(H24C)]+1*[Sof(O4)+Sof(C2)+Sof(H2)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+
 Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)]=1 with esd
 of 0.001
 Sof(C33T)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C8A)=Sof(H8A)=Sof(C34T)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(N31T)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(N31S)=Sof(H31A)=Sof(H31B)=Sof(C33S)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34S)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32S)=Sof(H32S)=FVAR(1)
 Sof(C14A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C54A)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(3)
 Sof(C54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(3)
 Sof(O41T)=Sof(H41T)=Sof(C43T)=Sof(H43T)=Sof(C42T)=Sof(H42A)=Sof(H42B)=
 Sof(C45T)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C44T)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=FVAR(4)
 Sof(C22T)=Sof(H22A)=Sof(H22B)=Sof(O21T)=Sof(C23T)=Sof(H23T)=Sof(C25T)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24T)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(5)
 Sof(O4)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
6.a Free rotating group:
 O2S(H2SA,H2SB)
6.b Rotating group:
 O1S(H1SA,H1SB)
6.c Ternary CH refined with riding coordinates:
 C5S(H5S), C32S(H32S), C8A(H8A), C43T(H43T), C23T(H23T), C2(H2)
6.d Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), N31S(H31A,H31B), N31T(H31C,H31D), C42T(H42A,H42B), C22T(H22A,
 H22B), C9(H9A,H9B)
6.e Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C65(H65A,H65B,H65C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C75(H75A,
 H75B,H75C), C26(H26A,H26B,H26C), C47(H47A,H47B,H47C), C5(H5A,H5B,H5C),
 C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C6S(H6SA,H6SB,H6SC), C25(H25A,H25B,
 H25C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C56(H56A,
 H56B,H56C), C46(H46A,H46B,H46C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C),
 C7S(H7SA,H7SB,H7SC), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C33S(H33A,H33B,
 H33C), C34S(H34A,H34B,H34C), C57(H57A,H57B,H57C), C33T(H33D,H33E,H33F),
 C34T(H34D,H34E,H34F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C15A(H15D,
 H15E,H15F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C55A(H55D,H55E,H55F),
 C45T(H45D,H45E,H45F), C44T(H44A,H44B,H44C), C25T(H25D,H25E,H25F), C24T(H24A,
 H24B,H24C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
6.f Idealised tetrahedral OH refined as rotating group:
 O41T(H41T)
;
_atom_sites_solution_hydrogens   mixed
_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
Dy1 Dy 1.03052(3) 0.56650(2) 0.93315(2) 0.02135(11) Uani 1 1 d . . . . .
Cr1 Cr 0.69917(9) 0.22379(8) 0.85233(5) 0.0244(3) Uani 1 1 d D . . . .
Cr2 Cr 0.77927(9) 0.43021(9) 0.79014(5) 0.0244(3) Uani 1 1 d . . . . .
Cr3 Cr 0.56367(11) 0.23388(10) 0.72294(6) 0.0334(3) Uani 1 1 d . . . . .
P63 P 0.78989(14) 0.45392(12) 0.93397(8) 0.0189(3) Uani 1 1 d . . . . .
P73 P 0.93789(15) 0.32599(14) 0.83681(8) 0.0250(4) Uani 1 1 d . . . . .
O21 O 0.6649(4) 0.4905(4) 0.7870(2) 0.0296(11) Uani 1 1 d . . . . .
O60 O 0.7198(4) 0.3403(3) 0.9197(2) 0.0231(10) Uani 1 1 d . . . . .
O1 O 0.6822(4) 0.2970(4) 0.7911(2) 0.0314(12) Uani 1 1 d . . . . .
O71 O 0.8482(4) 0.2557(4) 0.8572(2) 0.0269(11) Uani 1 1 d . . . . .
O32 O 0.8661(4) 0.5707(4) 0.7833(2) 0.0350(13) Uani 1 1 d . . . . .
O11 O 0.5470(4) 0.1716(4) 0.8540(2) 0.0339(12) Uani 1 1 d . . . . .
O61 O 0.8322(4) 0.4842(3) 0.8798(2) 0.0219(10) Uani 1 1 d . . . . .
O72 O 1.0199(4) 0.4042(4) 0.8930(2) 0.0265(11) Uani 1 1 d . . . . .
O62 O 0.8919(4) 0.4834(3) 0.9842(2) 0.0223(10) Uani 1 1 d . . . . .
O2 O 0.6733(5) 0.0892(4) 0.7960(2) 0.0361(13) Uani 1 1 d . . . . .
O3S O 0.7285(4) 0.1553(4) 0.9245(2) 0.0307(12) Uani 1 1 d D . . . .
H3S H 0.747(6) 0.1903(16) 0.9625(5) 0.046 Uiso 1 1 d DR . . . .
O41 O 1.2033(4) 0.7128(4) 0.9633(2) 0.0292(11) Uani 1 1 d . . . . .
O3 O 0.5703(6) 0.0928(5) 0.7112(3) 0.064(2) Uani 1 1 d . . . . .
O70 O 0.9002(4) 0.3822(4) 0.7911(2) 0.0310(12) Uani 1 1 d . . . . .
O42 O 1.1719(4) 0.5917(4) 0.8818(2) 0.0358(13) Uani 1 1 d . . . . .
O51 O 0.7550(6) 0.4031(6) 0.7008(3) 0.0556(18) Uani 1 1 d . . . . .
O22 O 0.5288(5) 0.3595(4) 0.7209(3) 0.0462(16) Uani 1 1 d . . . . .
O31 O 0.9920(4) 0.6616(4) 0.8691(3) 0.0386(13) Uani 1 1 d . . . . .
C66 C 0.7236(7) 0.5493(7) 1.0254(4) 0.0390(19) Uani 1 1 d . . . . .
H66A H 0.6959 0.4822 1.0349 0.058 Uiso 1 1 calc R . . . .
H66B H 0.6832 0.5923 1.0378 0.058 Uiso 1 1 calc R . . . .
H66C H 0.7987 0.5841 1.0472 0.058 Uiso 1 1 calc R . . . .
O12 O 0.4597(5) 0.1979(6) 0.7711(3) 0.0564(18) Uani 1 1 d . . . . .
O52 O 0.6380(6) 0.2452(6) 0.6579(3) 0.0617(19) Uani 1 1 d . . . . .
C3 C 0.6214(7) 0.0510(6) 0.7425(4) 0.0376(19) Uani 1 1 d . . . . .
C67 C 0.5951(6) 0.4754(6) 0.9226(4) 0.0331(17) Uani 1 1 d . . . . .
H67A H 0.5872 0.4698 0.8791 0.050 Uiso 1 1 calc R . . . .
H67B H 0.5524 0.5141 0.9373 0.050 Uiso 1 1 calc R . . . .
H67C H 0.5707 0.4059 0.9296 0.050 Uiso 1 1 calc R . . . .
C65 C 0.7545(6) 0.6381(6) 0.9418(4) 0.0368(19) Uani 1 1 d . . . . .
H65A H 0.8287 0.6751 0.9648 0.055 Uiso 1 1 calc R . . . .
H65B H 0.7115 0.6792 0.9526 0.055 Uiso 1 1 calc R . . . .
H65C H 0.7501 0.6273 0.8983 0.055 Uiso 1 1 calc R . . . .
C23 C 0.5719(6) 0.4516(6) 0.7527(4) 0.0331(17) Uani 1 1 d . . . . .
C13 C 0.4649(7) 0.1705(6) 0.8204(4) 0.0394(19) Uani 1 1 d . . . . .
C64 C 0.7127(5) 0.5325(5) 0.9569(3) 0.0222(14) Uani 1 1 d . . . . .
C74 C 1.0011(7) 0.2445(6) 0.8011(4) 0.0355(18) Uani 1 1 d . . . . .
C77 C 1.0249(8) 0.1758(7) 0.8432(5) 0.048(2) Uani 1 1 d . . . . .
H77A H 1.0765 0.2197 0.8811 0.072 Uiso 1 1 calc R . . . .
H77B H 1.0542 0.1278 0.8230 0.072 Uiso 1 1 calc R . . . .
H77C H 0.9591 0.1363 0.8521 0.072 Uiso 1 1 calc R . . . .
C24 C 0.5049(8) 0.5197(7) 0.7458(4) 0.045(2) Uani 1 1 d . . . . .
C76 C 1.1050(7) 0.3097(7) 0.7897(4) 0.047(2) Uani 1 1 d . . . . .
H76A H 1.0918 0.3596 0.7675 0.070 Uiso 1 1 calc R . . . .
H76B H 1.1326 0.2643 0.7658 0.070 Uiso 1 1 calc R . . . .
H76C H 1.1571 0.3470 0.8287 0.070 Uiso 1 1 calc R . . . .
C27 C 0.5609(8) 0.6273(7) 0.7908(4) 0.049(2) Uani 1 1 d . . . . .
H27A H 0.5722 0.6192 0.8324 0.074 Uiso 1 1 calc R . . . .
H27B H 0.5165 0.6695 0.7855 0.074 Uiso 1 1 calc R . . . .
H27C H 0.6296 0.6614 0.7829 0.074 Uiso 1 1 calc R . . . .
C37 C 0.8860(10) 0.7308(9) 0.7315(5) 0.068(3) Uani 1 1 d . . . . .
H37A H 0.9083 0.6830 0.7054 0.101 Uiso 1 1 calc R . . . .
H37B H 0.8999 0.7956 0.7186 0.101 Uiso 1 1 calc R . . . .
H37C H 0.8098 0.6993 0.7281 0.101 Uiso 1 1 calc R . . . .
C75 C 0.9222(9) 0.1739(8) 0.7404(5) 0.060(3) Uani 1 1 d . . . . .
H75A H 0.8563 0.1327 0.7484 0.090 Uiso 1 1 calc R . . . .
H75B H 0.9539 0.1275 0.7210 0.090 Uiso 1 1 calc R . . . .
H75C H 0.9067 0.2168 0.7135 0.090 Uiso 1 1 calc R . . . .
C33 C 0.9337(6) 0.6530(6) 0.8174(4) 0.0326(17) Uani 1 1 d . . . . .
C44 C 1.3403(6) 0.7347(6) 0.9072(4) 0.0378(19) Uani 1 1 d . . . . .
C53 C 0.7087(9) 0.3282(9) 0.6565(5) 0.057(3) Uani 1 1 d . . . . .
C43 C 1.2332(6) 0.6773(6) 0.9176(4) 0.0311(17) Uani 1 1 d . . . . .
C26 C 0.3956(8) 0.4649(8) 0.7572(6) 0.066(3) Uani 1 1 d . . . . .
H26A H 0.3593 0.3982 0.7272 0.100 Uiso 1 1 calc R . . . .
H26B H 0.3523 0.5085 0.7535 0.100 Uiso 1 1 calc R . . . .
H26C H 0.4061 0.4535 0.7981 0.100 Uiso 1 1 calc R . . . .
C5S C 0.7706(9) 0.0019(8) 0.9380(6) 0.065(3) Uani 1 1 d . . . . .
H5S H 0.8146 0.0136 0.9082 0.078 Uiso 1 1 calc R . . . .
C4 C 0.6098(9) -0.0590(7) 0.7129(4) 0.056(3) Uani 1 1 d . . . . .
C47 C 1.3233(10) 0.7305(11) 0.8387(6) 0.079(4) Uani 1 1 d . . . . .
H47A H 1.2961 0.6582 0.8153 0.119 Uiso 1 1 calc R . . . .
H47B H 1.3911 0.7673 0.8308 0.119 Uiso 1 1 calc R . . . .
H47C H 1.2720 0.7634 0.8267 0.119 Uiso 1 1 calc R . . . .
C4S C 0.6862(7) 0.0472(5) 0.9235(4) 0.0348(18) Uani 1 1 d D . . . .
H4SA H 0.6390 0.0082 0.8828 0.042 Uiso 1 1 calc R . . . .
H4SB H 0.6428 0.0386 0.9533 0.042 Uiso 1 1 calc R . . . .
C5 C 0.6962(10) -0.0919(8) 0.7450(5) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.7658 -0.0451 0.7442 0.099 Uiso 1 1 calc R . . . .
H5B H 0.6858 -0.1628 0.7242 0.099 Uiso 1 1 calc R . . . .
H5C H 0.6929 -0.0889 0.7871 0.099 Uiso 1 1 calc R . . . .
C34 C 0.9481(7) 0.7531(6) 0.7971(4) 0.041(2) Uani 1 1 d . . . . .
C35 C 0.9072(10) 0.8189(8) 0.8378(5) 0.065(3) Uani 1 1 d . . . . .
H35A H 0.9135 0.8831 0.8250 0.098 Uiso 1 1 calc R . . . .
H35B H 0.9489 0.8355 0.8798 0.098 Uiso 1 1 calc R . . . .
H35C H 0.8324 0.7808 0.8349 0.098 Uiso 1 1 calc R . . . .
C16 C 0.3475(13) 0.2195(13) 0.8778(9) 0.063(5) Uani 0.644(17) 1 d . . P A 1
H16A H 0.4076 0.2476 0.9139 0.095 Uiso 0.644(17) 1 calc R . P A 1
H16B H 0.2810 0.1964 0.8901 0.095 Uiso 0.644(17) 1 calc R . P A 1
H16C H 0.3471 0.2733 0.8561 0.095 Uiso 0.644(17) 1 calc R . P A 1
C14 C 0.358(3) 0.1268(13) 0.8359(8) 0.049(4) Uani 0.644(17) 1 d . . P A 1
C6S C 0.7153(12) -0.1168(8) 0.9268(7) 0.089(4) Uani 1 1 d . . . . .
H6SA H 0.6662 -0.1310 0.9527 0.133 Uiso 1 1 calc R . . . .
H6SB H 0.7690 -0.1481 0.9364 0.133 Uiso 1 1 calc R . . . .
H6SC H 0.6758 -0.1463 0.8841 0.133 Uiso 1 1 calc R . . . .
C54 C 0.739(2) 0.3478(19) 0.603(2) 0.086(7) Uani 0.46(2) 1 d . . P B 1
C25 C 0.4932(12) 0.5328(10) 0.6812(5) 0.087(4) Uani 1 1 d . . . . .
H25A H 0.5637 0.5649 0.6750 0.130 Uiso 1 1 calc R . . . .
H25B H 0.4514 0.5771 0.6748 0.130 Uiso 1 1 calc R . . . .
H25C H 0.4571 0.4648 0.6524 0.130 Uiso 1 1 calc R . . . .
C45 C 1.3848(12) 0.8460(9) 0.9434(8) 0.123(7) Uani 1 1 d . . . . .
H45A H 1.3332 0.8794 0.9333 0.184 Uiso 1 1 calc R . . . .
H45B H 1.4509 0.8823 0.9336 0.184 Uiso 1 1 calc R . . . .
H45C H 1.3993 0.8485 0.9868 0.184 Uiso 1 1 calc R . . . .
C55 C 0.781(3) 0.456(2) 0.5934(14) 0.096(8) Uani 0.46(2) 1 d . . P B 1
H55A H 0.7279 0.4887 0.5954 0.144 Uiso 0.46(2) 1 calc R . P B 1
H55B H 0.7963 0.4515 0.5534 0.144 Uiso 0.46(2) 1 calc R . P B 1
H55C H 0.8466 0.4978 0.6249 0.144 Uiso 0.46(2) 1 calc R . P B 1
C7 C 0.6207(18) -0.0617(13) 0.6471(5) 0.143(9) Uani 1 1 d . . . . .
H7A H 0.5645 -0.0428 0.6248 0.215 Uiso 1 1 calc R . . . .
H7B H 0.6143 -0.1316 0.6269 0.215 Uiso 1 1 calc R . . . .
H7C H 0.6902 -0.0123 0.6483 0.215 Uiso 1 1 calc R . . . .
C56 C 0.825(3) 0.302(3) 0.5996(14) 0.088(8) Uani 0.46(2) 1 d . . P B 1
H56A H 0.8885 0.3429 0.6327 0.131 Uiso 0.46(2) 1 calc R . P B 1
H56B H 0.8430 0.3033 0.5606 0.131 Uiso 0.46(2) 1 calc R . P B 1
H56C H 0.7995 0.2304 0.6031 0.131 Uiso 0.46(2) 1 calc R . P B 1
C46 C 1.4135(9) 0.6733(9) 0.9199(7) 0.084(4) Uani 1 1 d . . . . .
H46A H 1.4233 0.6685 0.9622 0.126 Uiso 1 1 calc R . . . .
H46B H 1.4825 0.7088 0.9129 0.126 Uiso 1 1 calc R . . . .
H46C H 1.3814 0.6036 0.8928 0.126 Uiso 1 1 calc R . . . .
C6 C 0.5009(12) -0.1294(9) 0.7164(10) 0.138(8) Uani 1 1 d . . . . .
H6A H 0.4993 -0.1230 0.7590 0.208 Uiso 1 1 calc R . . . .
H6B H 0.4889 -0.2015 0.6972 0.208 Uiso 1 1 calc R . . . .
H6C H 0.4451 -0.1086 0.6954 0.208 Uiso 1 1 calc R . . . .
O1S O 1.0238(4) 0.6922(4) 1.0160(2) 0.0263(11) Uani 1 1 d . . . . .
H1SA H 0.9957 0.7359 1.0041 0.039 Uiso 1 1 d GR . . . .
H1SB H 1.0882 0.7280 1.0384 0.039 Uiso 1 1 d GR . . . .
O2S O 1.0709(5) 0.5319(5) 0.7551(2) 0.0384(11) Uani 1 1 d . . . . .
H2SA H 1.1077 0.5491 0.7915 0.058 Uiso 1 1 d G . . . .
H2SB H 1.0309 0.5671 0.7517 0.058 Uiso 1 1 d G . . . .
N31S N 0.415(2) 0.167(2) 0.6493(19) 0.069(5) Uani 0.551(18) 1 d D . P C 1
H31A H 0.3594 0.1829 0.6665 0.083 Uiso 0.551(18) 1 calc R . P C 1
H31B H 0.4260 0.2060 0.6180 0.083 Uiso 0.551(18) 1 calc R . P C 1
C36 C 1.0669(9) 0.8089(9) 0.8042(6) 0.077(4) Uani 1 1 d . . . . .
H36A H 1.0941 0.7633 0.7801 0.115 Uiso 1 1 calc R . . . .
H36B H 1.1052 0.8267 0.8470 0.115 Uiso 1 1 calc R . . . .
H36C H 1.0773 0.8723 0.7900 0.115 Uiso 1 1 calc R . . . .
C7S C 0.8422(11) 0.0455(10) 0.9980(7) 0.096(5) Uani 1 1 d . . . . .
H7SA H 0.8752 0.1206 1.0045 0.145 Uiso 1 1 calc R . . . .
H7SB H 0.8974 0.0148 1.0017 0.145 Uiso 1 1 calc R . . . .
H7SC H 0.8024 0.0307 1.0285 0.145 Uiso 1 1 calc R . . . .
C15 C 0.3593(13) 0.0397(14) 0.8674(10) 0.069(5) Uani 0.644(17) 1 d . . P A 1
H15A H 0.3727 -0.0146 0.8408 0.104 Uiso 0.644(17) 1 calc R . P A 1
H15B H 0.2905 0.0105 0.8763 0.104 Uiso 0.644(17) 1 calc R . P A 1
H15C H 0.4155 0.0675 0.9054 0.104 Uiso 0.644(17) 1 calc R . P A 1
C17 C 0.2628(11) 0.0868(14) 0.7796(8) 0.063(5) Uani 0.644(17) 1 d . . P A 1
H17A H 0.2600 0.1440 0.7612 0.094 Uiso 0.644(17) 1 calc R . P A 1
H17B H 0.1969 0.0584 0.7917 0.094 Uiso 0.644(17) 1 calc R . P A 1
H17C H 0.2709 0.0324 0.7500 0.094 Uiso 0.644(17) 1 calc R . P A 1
C33S C 0.418(2) 0.044(3) 0.5627(14) 0.143(11) Uani 0.551(18) 1 d D . P C 1
H33A H 0.4072 0.0921 0.5383 0.215 Uiso 0.551(18) 1 calc R . P C 1
H33B H 0.3836 -0.0271 0.5379 0.215 Uiso 0.551(18) 1 calc R . P C 1
H33C H 0.4947 0.0591 0.5772 0.215 Uiso 0.551(18) 1 calc R . P C 1
C34S C 0.2495(17) 0.0204(19) 0.5945(13) 0.126(10) Uani 0.551(18) 1 d D . P C 1
H34A H 0.2181 0.0297 0.6288 0.190 Uiso 0.551(18) 1 calc R . P C 1
H34B H 0.2225 -0.0531 0.5732 0.190 Uiso 0.551(18) 1 calc R . P C 1
H34C H 0.2305 0.0604 0.5665 0.190 Uiso 0.551(18) 1 calc R . P C 1
C57 C 0.645(3) 0.285(3) 0.5480(13) 0.108(9) Uani 0.46(2) 1 d . . P B 1
H57A H 0.6292 0.2110 0.5449 0.162 Uiso 0.46(2) 1 calc R . P B 1
H57B H 0.6641 0.3016 0.5112 0.162 Uiso 0.46(2) 1 calc R . P B 1
H57C H 0.5832 0.3029 0.5527 0.162 Uiso 0.46(2) 1 calc R . P B 1
C32S C 0.3703(18) 0.0581(17) 0.6178(10) 0.101(7) Uani 0.551(18) 1 d D . P C 1
H32S H 0.3898 0.0161 0.6455 0.121 Uiso 0.551(18) 1 calc R . P C 1
C33T C 0.534(3) 0.065(4) 0.582(3) 0.210(19) Uani 0.449(18) 1 d D . P C 2
H33D H 0.5248 -0.0024 0.5904 0.315 Uiso 0.449(18) 1 calc R . P C 2
H33E H 0.6010 0.1166 0.6082 0.315 Uiso 0.449(18) 1 calc R . P C 2
H33F H 0.5357 0.0606 0.5392 0.315 Uiso 0.449(18) 1 calc R . P C 2
C8A C 0.441(3) 0.098(3) 0.5933(17) 0.126(9) Uani 0.449(18) 1 d D . P C 2
H8A H 0.4245 0.1302 0.5591 0.151 Uiso 0.449(18) 1 calc R . P C 2
C34T C 0.341(3) 0.001(3) 0.581(2) 0.174(15) Uani 0.449(18) 1 d D . P C 2
H34D H 0.2820 0.0078 0.5534 0.261 Uiso 0.449(18) 1 calc R . P C 2
H34E H 0.3232 -0.0070 0.6194 0.261 Uiso 0.449(18) 1 calc R . P C 2
H34F H 0.3555 -0.0602 0.5626 0.261 Uiso 0.449(18) 1 calc R . P C 2
N31T N 0.446(3) 0.175(3) 0.647(2) 0.069(5) Uani 0.449(18) 1 d D . P C 2
H31C H 0.3809 0.1437 0.6605 0.083 Uiso 0.449(18) 1 calc R . P C 2
H31D H 0.4381 0.2348 0.6329 0.083 Uiso 0.449(18) 1 calc R . P C 2
C14A C 0.365(5) 0.143(3) 0.8438(16) 0.062(7) Uani 0.356(17) 1 d . . P A 2
C16A C 0.321(3) 0.233(3) 0.837(2) 0.076(8) Uani 0.356(17) 1 d . . P A 2
H16D H 0.3751 0.2995 0.8609 0.114 Uiso 0.356(17) 1 calc R . P A 2
H16E H 0.2572 0.2213 0.8528 0.114 Uiso 0.356(17) 1 calc R . P A 2
H16F H 0.3027 0.2338 0.7946 0.114 Uiso 0.356(17) 1 calc R . P A 2
C17A C 0.295(3) 0.030(3) 0.8040(19) 0.090(9) Uani 0.356(17) 1 d . . P A 2
H17D H 0.2772 0.0313 0.7612 0.135 Uiso 0.356(17) 1 calc R . P A 2
H17E H 0.2290 0.0056 0.8169 0.135 Uiso 0.356(17) 1 calc R . P A 2
H17F H 0.3340 -0.0168 0.8090 0.135 Uiso 0.356(17) 1 calc R . P A 2
C15A C 0.396(2) 0.139(3) 0.9123(15) 0.071(8) Uani 0.356(17) 1 d . . P A 2
H15D H 0.4297 0.0878 0.9158 0.107 Uiso 0.356(17) 1 calc R . P A 2
H15E H 0.3316 0.1205 0.9271 0.107 Uiso 0.356(17) 1 calc R . P A 2
H15F H 0.4453 0.2076 0.9367 0.107 Uiso 0.356(17) 1 calc R . P A 2
C56A C 0.738(3) 0.223(2) 0.5701(16) 0.132(14) Uani 0.54(2) 1 d . . P B 2
H56D H 0.7902 0.2077 0.5985 0.199 Uiso 0.54(2) 1 calc R . P B 2
H56E H 0.7570 0.2213 0.5313 0.199 Uiso 0.54(2) 1 calc R . P B 2
H56F H 0.6674 0.1708 0.5637 0.199 Uiso 0.54(2) 1 calc R . P B 2
C54A C 0.7368(19) 0.3274(17) 0.5958(12) 0.057(7) Uani 0.54(2) 1 d . . P B 2
C57A C 0.673(4) 0.383(3) 0.5667(15) 0.148(15) Uani 0.54(2) 1 d . . P B 2
H57D H 0.5969 0.3440 0.5598 0.222 Uiso 0.54(2) 1 calc R . P B 2
H57E H 0.6886 0.3909 0.5278 0.222 Uiso 0.54(2) 1 calc R . P B 2
H57F H 0.6906 0.4522 0.5934 0.222 Uiso 0.54(2) 1 calc R . P B 2
C55A C 0.849(3) 0.397(3) 0.6092(14) 0.143(16) Uani 0.54(2) 1 d . . P B 2
H55D H 0.8566 0.4659 0.6324 0.214 Uiso 0.54(2) 1 calc R . P B 2
H55E H 0.8686 0.4028 0.5711 0.214 Uiso 0.54(2) 1 calc R . P B 2
H55F H 0.8945 0.3691 0.6330 0.214 Uiso 0.54(2) 1 calc R . P B 2
O41T O 0.3445(15) 0.2823(14) 0.5724(7) 0.0384(11) Uani 0.310(7) 1 d D . P . .
H41T H 0.2879 0.2828 0.5812 0.058 Uiso 0.310(7) 1 calc GR . P . .
C43T C 0.338(2) 0.281(2) 0.4666(8) 0.072(8) Uani 0.310(7) 1 d D . P . .
H43T H 0.3679 0.2243 0.4667 0.086 Uiso 0.310(7) 1 calc R . P . .
C42T C 0.366(2) 0.3435(18) 0.5300(8) 0.053(6) Uani 0.310(7) 1 d D . P . .
H42A H 0.4428 0.3864 0.5419 0.063 Uiso 0.310(7) 1 calc R . P . .
H42B H 0.3259 0.3910 0.5318 0.063 Uiso 0.310(7) 1 calc R . P . .
C45T C 0.387(3) 0.346(2) 0.4252(11) 0.068(9) Uani 0.310(7) 1 d D . P . .
H45D H 0.3631 0.4056 0.4270 0.103 Uiso 0.310(7) 1 calc R . P . .
H45E H 0.3633 0.3037 0.3834 0.103 Uiso 0.310(7) 1 calc R . P . .
H45F H 0.4643 0.3710 0.4389 0.103 Uiso 0.310(7) 1 calc R . P . .
C44T C 0.219(2) 0.231(3) 0.4381(15) 0.104(14) Uani 0.310(7) 1 d D . P . .
H44A H 0.1847 0.1914 0.4644 0.157 Uiso 0.310(7) 1 calc R . P . .
H44B H 0.2053 0.1850 0.3983 0.157 Uiso 0.310(7) 1 calc R . P . .
H44C H 0.1890 0.2855 0.4334 0.157 Uiso 0.310(7) 1 calc R . P . .
C22T C 0.2146(14) 0.6084(14) 0.6606(9) 0.047(4) Uani 0.393(8) 1 d D . P . .
H22A H 0.2654 0.6106 0.6350 0.057 Uiso 0.393(8) 1 calc R . P . .
H22B H 0.2545 0.6526 0.7017 0.057 Uiso 0.393(8) 1 calc R . P . .
O21T O 0.1627(11) 0.5022(10) 0.6636(6) 0.0384(11) Uani 0.393(8) 1 d D . P . .
C23T C 0.1298(14) 0.6483(13) 0.6335(9) 0.046(5) Uani 0.393(8) 1 d D . P . .
H23T H 0.0752 0.6392 0.6573 0.055 Uiso 0.393(8) 1 calc R . P . .
C25T C 0.186(2) 0.7642(14) 0.6395(15) 0.095(9) Uani 0.393(8) 1 d D . P . .
H25D H 0.2433 0.7938 0.6768 0.142 Uiso 0.393(8) 1 calc R . P . .
H25E H 0.1344 0.7994 0.6410 0.142 Uiso 0.393(8) 1 calc R . P . .
H25F H 0.2150 0.7733 0.6045 0.142 Uiso 0.393(8) 1 calc R . P . .
C24T C 0.076(3) 0.594(2) 0.5679(10) 0.102(10) Uani 0.393(8) 1 d D . P . .
H24A H 0.1296 0.5850 0.5466 0.153 Uiso 0.393(8) 1 calc R . P . .
H24B H 0.0400 0.6353 0.5493 0.153 Uiso 0.393(8) 1 calc R . P . .
H24C H 0.0243 0.5258 0.5651 0.153 Uiso 0.393(8) 1 calc R . P . .
O4 O 0.1859(13) 0.3262(13) 0.6115(8) 0.0384(11) Uani 0.300(7) 1 d D . P D 2
C2 C 0.0532(16) 0.1574(15) 0.5655(9) 0.044(4) Uani 0.300(7) 1 d D . P D 2
H2 H 0.0381 0.1834 0.5286 0.053 Uiso 0.300(7) 1 calc R . P D 2
C1 C -0.0458(19) 0.075(2) 0.5721(15) 0.066(6) Uani 0.300(7) 1 d D . P D 2
H1A H -0.0518 0.0912 0.6139 0.099 Uiso 0.300(7) 1 calc R . P D 2
H1B H -0.0398 0.0069 0.5622 0.099 Uiso 0.300(7) 1 calc R . P D 2
H1C H -0.1091 0.0754 0.5444 0.099 Uiso 0.300(7) 1 calc R . P D 2
C9 C 0.1045(19) 0.2448(15) 0.6230(9) 0.044(4) Uani 0.300(7) 1 d D . P D 2
H9A H 0.0504 0.2711 0.6353 0.053 Uiso 0.300(7) 1 calc R . P D 2
H9B H 0.1354 0.2190 0.6563 0.053 Uiso 0.300(7) 1 calc R . P D 2
C10 C 0.134(2) 0.097(2) 0.5622(15) 0.066(6) Uani 0.300(7) 1 d D . P D 2
H10A H 0.0977 0.0295 0.5332 0.099 Uiso 0.300(7) 1 calc R . P D 2
H10B H 0.1593 0.0874 0.6024 0.099 Uiso 0.300(7) 1 calc R . P D 2
H10C H 0.1944 0.1376 0.5492 0.099 Uiso 0.300(7) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.9730(6) 2_767 ?
Dy1 P63 3.1874(17) . ?
Dy1 O61 2.560(5) . ?
Dy1 O72 2.253(5) . ?
Dy1 O62 2.509(5) . ?
Dy1 O62 2.339(5) 2_767 ?
Dy1 O41 2.483(5) . ?
Dy1 O42 2.422(5) . ?
Dy1 O31 2.259(5) . ?
Dy1 C43 2.853(8) . ?
Dy1 O1S 2.405(5) . ?
Cr1 O60 1.960(5) . ?
Cr1 O1 1.913(5) . ?
Cr1 O71 1.927(5) . ?
Cr1 O11 1.994(5) . ?
Cr1 O2 1.985(5) . ?
Cr1 O3S 2.105(5) . ?
Cr2 O21 1.997(5) . ?
Cr2 O1 1.934(5) . ?
Cr2 O32 2.011(5) . ?
Cr2 O61 1.990(5) . ?
Cr2 O70 1.973(5) . ?
Cr2 O51 1.982(6) . ?
Cr3 O1 1.892(5) . ?
Cr3 O3 1.984(6) . ?
Cr3 O22 1.971(5) . ?
Cr3 O12 1.967(7) . ?
Cr3 O52 1.972(8) . ?
Cr3 N31S 2.21(3) . ?
Cr3 N31T 1.99(4) . ?
P63 O60 1.522(5) . ?
P63 O61 1.547(5) . ?
P63 O62 1.533(5) . ?
P63 C64 1.830(6) . ?
P73 O71 1.526(5) . ?
P73 O72 1.533(5) . ?
P73 O70 1.535(5) . ?
P73 C74 1.816(8) . ?
O21 C23 1.262(9) . ?
O32 C33 1.248(10) . ?
O11 C13 1.240(10) . ?
O62 Dy1 2.339(5) 2_767 ?
O2 C3 1.238(10) . ?
O3S C4S 1.440(8) . ?
O41 C43 1.280(9) . ?
O3 C3 1.256(10) . ?
O42 C43 1.265(9) . ?
O51 C53 1.236(12) . ?
O22 C23 1.262(9) . ?
O31 C33 1.274(9) . ?
C66 C64 1.534(10) . ?
O12 C13 1.262(11) . ?
O52 C53 1.271(13) . ?
C3 C4 1.522(11) . ?
C67 C64 1.540(10) . ?
C65 C64 1.542(10) . ?
C23 C24 1.526(11) . ?
C13 C14 1.54(4) . ?
C13 C14A 1.53(8) . ?
C74 C77 1.548(12) . ?
C74 C76 1.531(12) . ?
C74 C75 1.551(13) . ?
C24 C27 1.544(12) . ?
C24 C26 1.550(15) . ?
C24 C25 1.525(15) . ?
C37 C34 1.525(13) . ?
C33 C34 1.526(10) . ?
C44 C43 1.525(10) . ?
C44 C47 1.548(14) . ?
C44 C45 1.507(14) . ?
C44 C46 1.534(14) . ?
C53 C54 1.42(5) . ?
C53 C54A 1.52(3) . ?
C5S C4S 1.498(12) . ?
C5S C6S 1.551(14) . ?
C5S C7S 1.446(18) . ?
C4 C5 1.518(13) . ?
C4 C7 1.552(17) . ?
C4 C6 1.539(19) . ?
C34 C35 1.504(14) . ?
C34 C36 1.534(14) . ?
C16 C14 1.55(2) . ?
C14 C15 1.532(19) . ?
C14 C17 1.544(19) . ?
C54 C55 1.52(3) . ?
C54 C56 1.52(3) . ?
C54 C57 1.53(3) . ?
N31S C32S 1.448(18) . ?
C33S C32S 1.550(18) . ?
C34S C32S 1.528(17) . ?
C33T C8A 1.539(19) . ?
C8A C34T 1.539(19) . ?
C8A N31T 1.477(19) . ?
C14A C16A 1.59(3) . ?
C14A C17A 1.58(3) . ?
C14A C15A 1.58(3) . ?
C56A C54A 1.49(2) . ?
C54A C57A 1.50(2) . ?
C54A C55A 1.48(3) . ?
O41T C42T 1.426(17) . ?
C43T C42T 1.484(17) . ?
C43T C45T 1.537(17) . ?
C43T C44T 1.529(19) . ?
C22T O21T 1.459(16) . ?
C22T C23T 1.522(16) . ?
C23T C25T 1.535(17) . ?
C23T C24T 1.503(17) . ?
O4 C9 1.429(17) . ?
C2 C1 1.534(17) . ?
C2 C9 1.521(16) . ?
C2 C10 1.592(18) . ?

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
P63 Dy1 Dy1 60.75(3) . 2_767 ?
O61 Dy1 Dy1 88.28(10) . 2_767 ?
O61 Dy1 P63 28.66(10) . . ?
O61 Dy1 C43 143.49(19) . . ?
O72 Dy1 Dy1 79.15(12) . 2_767 ?
O72 Dy1 P63 83.39(13) . . ?
O72 Dy1 O61 79.92(16) . . ?
O72 Dy1 O62 85.77(16) . . ?
O72 Dy1 O62 76.08(17) . 2_767 ?
O72 Dy1 O41 120.65(17) . . ?
O72 Dy1 O42 76.26(18) . . ?
O72 Dy1 O31 118.2(2) . . ?
O72 Dy1 C43 98.8(2) . . ?
O72 Dy1 O1S 149.88(17) . . ?
O62 Dy1 Dy1 33.59(10) . 2_767 ?
O62 Dy1 Dy1 36.39(11) 2_767 2_767 ?
O62 Dy1 P63 28.13(11) . . ?
O62 Dy1 P63 96.65(12) 2_767 . ?
O62 Dy1 O61 122.51(15) 2_767 . ?
O62 Dy1 O61 56.72(15) . . ?
O62 Dy1 O62 69.98(18) 2_767 . ?
O62 Dy1 O41 83.31(16) 2_767 . ?
O62 Dy1 O42 98.90(18) 2_767 . ?
O62 Dy1 C43 159.7(2) . . ?
O62 Dy1 C43 91.8(2) 2_767 . ?
O62 Dy1 O1S 79.38(16) 2_767 . ?
O41 Dy1 Dy1 113.08(11) . 2_767 ?
O41 Dy1 P63 154.80(12) . . ?
O41 Dy1 O61 151.84(16) . . ?
O41 Dy1 O62 136.86(16) . . ?
O41 Dy1 C43 26.61(19) . . ?
O42 Dy1 Dy1 133.44(14) . 2_767 ?
O42 Dy1 P63 150.48(14) . . ?
O42 Dy1 O61 124.70(17) . . ?
O42 Dy1 O62 160.86(17) . . ?
O42 Dy1 O41 52.75(17) . . ?
O42 Dy1 C43 26.1(2) . . ?
O31 Dy1 Dy1 149.54(15) . 2_767 ?
O31 Dy1 P63 94.75(15) . . ?
O31 Dy1 O61 71.94(17) . . ?
O31 Dy1 O62 162.75(19) . 2_767 ?
O31 Dy1 O62 118.33(18) . . ?
O31 Dy1 O41 80.87(19) . . ?
O31 Dy1 O42 76.8(2) . . ?
O31 Dy1 C43 77.0(2) . . ?
O31 Dy1 O1S 89.38(19) . . ?
C43 Dy1 Dy1 127.65(16) . 2_767 ?
C43 Dy1 P63 171.53(16) . . ?
O1S Dy1 Dy1 70.73(11) . 2_767 ?
O1S Dy1 P63 82.37(13) . . ?
O1S Dy1 O61 99.20(16) . . ?
O1S Dy1 O62 69.47(16) . . ?
O1S Dy1 O41 72.82(17) . . ?
O1S Dy1 O42 125.11(18) . . ?
O1S Dy1 C43 99.1(2) . . ?
O60 Cr1 O11 87.2(2) . . ?
O60 Cr1 O2 168.7(2) . . ?
O60 Cr1 O3S 81.5(2) . . ?
O1 Cr1 O60 94.6(2) . . ?
O1 Cr1 O71 92.6(2) . . ?
O1 Cr1 O11 96.6(2) . . ?
O1 Cr1 O2 96.3(2) . . ?
O1 Cr1 O3S 175.0(2) . . ?
O71 Cr1 O60 95.3(2) . . ?
O71 Cr1 O11 170.2(2) . . ?
O71 Cr1 O2 87.3(2) . . ?
O71 Cr1 O3S 84.6(2) . . ?
O11 Cr1 O3S 86.5(2) . . ?
O2 Cr1 O11 88.4(2) . . ?
O2 Cr1 O3S 87.8(2) . . ?
O21 Cr2 O32 83.1(2) . . ?
O1 Cr2 O21 91.5(2) . . ?
O1 Cr2 O32 173.5(2) . . ?
O1 Cr2 O61 96.1(2) . . ?
O1 Cr2 O70 93.8(2) . . ?
O1 Cr2 O51 96.4(3) . . ?
O61 Cr2 O21 92.3(2) . . ?
O61 Cr2 O32 87.6(2) . . ?
O70 Cr2 O21 174.6(2) . . ?
O70 Cr2 O32 91.6(2) . . ?
O70 Cr2 O61 88.5(2) . . ?
O70 Cr2 O51 87.4(2) . . ?
O51 Cr2 O21 90.7(2) . . ?
O51 Cr2 O32 80.2(3) . . ?
O51 Cr2 O61 167.0(3) . . ?
O1 Cr3 O3 96.3(2) . . ?
O1 Cr3 O22 95.8(2) . . ?
O1 Cr3 O12 94.7(3) . . ?
O1 Cr3 O52 99.3(3) . . ?
O1 Cr3 N31S 173.8(8) . . ?
O1 Cr3 N31T 175.2(17) . . ?
O3 Cr3 N31S 87.4(9) . . ?
O3 Cr3 N31T 85.6(14) . . ?
O22 Cr3 O3 167.8(3) . . ?
O22 Cr3 O52 94.9(3) . . ?
O22 Cr3 N31S 80.5(9) . . ?
O22 Cr3 N31T 82.4(13) . . ?
O12 Cr3 O3 90.4(3) . . ?
O12 Cr3 O22 87.3(3) . . ?
O12 Cr3 O52 165.6(3) . . ?
O12 Cr3 N31S 80.2(11) . . ?
O12 Cr3 N31T 89.6(14) . . ?
O52 Cr3 O3 84.5(3) . . ?
O52 Cr3 N31S 86.1(11) . . ?
O52 Cr3 N31T 76.6(14) . . ?
O60 P63 Dy1 132.58(19) . . ?
O60 P63 O61 112.9(3) . . ?
O60 P63 O62 113.4(3) . . ?
O60 P63 C64 108.2(3) . . ?
O61 P63 Dy1 52.53(19) . . ?
O61 P63 C64 110.1(3) . . ?
O62 P63 Dy1 50.50(18) . . ?
O62 P63 O61 102.9(3) . . ?
O62 P63 C64 109.3(3) . . ?
C64 P63 Dy1 119.2(2) . . ?
O71 P73 O72 108.8(3) . . ?
O71 P73 O70 113.7(3) . . ?
O71 P73 C74 107.0(3) . . ?
O72 P73 O70 110.5(3) . . ?
O72 P73 C74 108.2(3) . . ?
O70 P73 C74 108.4(3) . . ?
C23 O21 Cr2 127.3(5) . . ?
P63 O60 Cr1 130.6(3) . . ?
Cr1 O1 Cr2 125.9(3) . . ?
Cr3 O1 Cr1 118.6(3) . . ?
Cr3 O1 Cr2 115.4(3) . . ?
P73 O71 Cr1 140.6(3) . . ?
C33 O32 Cr2 138.1(5) . . ?
C13 O11 Cr1 132.5(5) . . ?
Cr2 O61 Dy1 122.2(2) . . ?
P63 O61 Dy1 98.8(2) . . ?
P63 O61 Cr2 134.0(3) . . ?
P73 O72 Dy1 127.4(3) . . ?
Dy1 O62 Dy1 110.02(18) 2_767 . ?
P63 O62 Dy1 101.4(2) . . ?
P63 O62 Dy1 143.3(3) . 2_767 ?
C3 O2 Cr1 131.2(5) . . ?
C4S O3S Cr1 127.1(5) . . ?
C43 O41 Dy1 93.0(4) . . ?
C3 O3 Cr3 133.8(6) . . ?
P73 O70 Cr2 124.8(3) . . ?
C43 O42 Dy1 96.3(4) . . ?
C53 O51 Cr2 137.2(7) . . ?
C23 O22 Cr3 132.6(5) . . ?
C33 O31 Dy1 141.9(5) . . ?
C13 O12 Cr3 132.2(6) . . ?
C53 O52 Cr3 123.6(7) . . ?
O2 C3 O3 125.3(7) . . ?
O2 C3 C4 118.4(7) . . ?
O3 C3 C4 116.1(7) . . ?
O21 C23 C24 119.4(7) . . ?
O22 C23 O21 125.2(7) . . ?
O22 C23 C24 115.4(7) . . ?
O11 C13 O12 125.1(8) . . ?
O11 C13 C14 119.4(9) . . ?
O11 C13 C14A 116.4(13) . . ?
O12 C13 C14 115.4(9) . . ?
O12 C13 C14A 118.3(12) . . ?
C66 C64 P63 109.5(5) . . ?
C66 C64 C67 109.4(6) . . ?
C66 C64 C65 109.5(6) . . ?
C67 C64 P63 109.1(5) . . ?
C67 C64 C65 109.9(6) . . ?
C65 C64 P63 109.4(5) . . ?
C77 C74 P73 108.8(5) . . ?
C77 C74 C75 109.0(8) . . ?
C76 C74 P73 111.2(6) . . ?
C76 C74 C77 109.2(7) . . ?
C76 C74 C75 110.5(8) . . ?
C75 C74 P73 108.1(6) . . ?
C23 C24 C27 111.0(7) . . ?
C23 C24 C26 108.8(7) . . ?
C27 C24 C26 110.2(8) . . ?
C25 C24 C23 106.4(8) . . ?
C25 C24 C27 109.0(9) . . ?
C25 C24 C26 111.4(9) . . ?
O32 C33 O31 125.4(7) . . ?
O32 C33 C34 118.5(7) . . ?
O31 C33 C34 116.0(7) . . ?
C43 C44 C47 107.8(8) . . ?
C43 C44 C46 108.4(7) . . ?
C45 C44 C43 111.2(7) . . ?
C45 C44 C47 109.6(10) . . ?
C45 C44 C46 114.3(11) . . ?
C46 C44 C47 105.3(9) . . ?
O51 C53 O52 123.8(10) . . ?
O51 C53 C54 112.2(15) . . ?
O51 C53 C54A 121.4(13) . . ?
O52 C53 C54 124.0(14) . . ?
O52 C53 C54A 114.7(12) . . ?
O41 C43 Dy1 60.4(4) . . ?
O41 C43 C44 121.3(7) . . ?
O42 C43 Dy1 57.6(4) . . ?
O42 C43 O41 117.9(7) . . ?
O42 C43 C44 120.8(7) . . ?
C44 C43 Dy1 178.2(6) . . ?
C4S C5S C6S 108.0(9) . . ?
C7S C5S C4S 115.9(10) . . ?
C7S C5S C6S 110.8(10) . . ?
C3 C4 C7 107.4(9) . . ?
C3 C4 C6 106.2(9) . . ?
C5 C4 C3 112.4(8) . . ?
C5 C4 C7 107.5(10) . . ?
C5 C4 C6 109.5(11) . . ?
C6 C4 C7 113.9(13) . . ?
O3S C4S C5S 113.1(7) . . ?
C37 C34 C33 110.9(8) . . ?
C37 C34 C36 110.3(9) . . ?
C33 C34 C36 108.4(7) . . ?
C35 C34 C37 109.5(8) . . ?
C35 C34 C33 107.6(7) . . ?
C35 C34 C36 110.1(9) . . ?
C13 C14 C16 105.3(15) . . ?
C13 C14 C17 112.5(17) . . ?
C15 C14 C13 109.6(17) . . ?
C15 C14 C16 112.0(19) . . ?
C15 C14 C17 110.1(18) . . ?
C17 C14 C16 107.3(18) . . ?
C53 C54 C55 123(3) . . ?
C53 C54 C56 105(2) . . ?
C53 C54 C57 109(3) . . ?
C55 C54 C57 106(2) . . ?
C56 C54 C55 107(2) . . ?
C56 C54 C57 107(2) . . ?
C32S N31S Cr3 123(2) . . ?
N31S C32S C33S 108(3) . . ?
N31S C32S C34S 112.1(15) . . ?
C34S C32S C33S 108.6(15) . . ?
C33T C8A C34T 109.1(18) . . ?
N31T C8A C33T 125(3) . . ?
N31T C8A C34T 109(3) . . ?
C8A N31T Cr3 126(3) . . ?
C13 C14A C16A 105(3) . . ?
C13 C14A C17A 104(3) . . ?
C13 C14A C15A 110(3) . . ?
C17A C14A C16A 118(4) . . ?
C15A C14A C16A 111(3) . . ?
C15A C14A C17A 109(3) . . ?
C56A C54A C53 108(2) . . ?
C56A C54A C57A 128(3) . . ?
C57A C54A C53 103(2) . . ?
C55A C54A C53 106.7(18) . . ?
C55A C54A C56A 105(3) . . ?
C55A C54A C57A 105(3) . . ?
C42T C43T C45T 111.6(16) . . ?
C42T C43T C44T 113.5(18) . . ?
C44T C43T C45T 107.4(16) . . ?
O41T C42T C43T 113.4(16) . . ?
O21T C22T C23T 108.5(13) . . ?
C22T C23T C25T 106.7(14) . . ?
C24T C23T C22T 112.8(15) . . ?
C24T C23T C25T 109.6(15) . . ?
C1 C2 C10 102.9(15) . . ?
C9 C2 C1 111.2(15) . . ?
C9 C2 C10 105.5(15) . . ?
O4 C9 C2 109.0(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_database_code_depnum_ccdc_archive 'CCDC 999508'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cr6Ho2P4
_audit_creation_date             2014-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C90 H186 Cr6 Ho2 N2 O42 P4, 2(H2 O), 2.01(C4 H9 O)'
_chemical_formula_sum            'C98 H210 Cr6 Ho2 N2 O46 P4'
_chemical_formula_weight         2918.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr6Ho2P4C100O50H300N4
_chemical_oxdiff_usercomment     KH-56-6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7501(4)
_cell_length_b                   14.0220(5)
_cell_length_c                   23.1827(8)
_cell_angle_alpha                100.079(3)
_cell_angle_beta                 100.637(3)
_cell_angle_gamma                108.254(3)
_cell_volume                     4040.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16145
_cell_measurement_temperature    150.04(13)
_cell_measurement_theta_max      29.2950
_cell_measurement_theta_min      3.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38485
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.717
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      150.04(13)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -99.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00   35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -57.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   53.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -99.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  178.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555   57.0000 -120.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120467000
_diffrn_orient_matrix_UB_12      0.0018961000
_diffrn_orient_matrix_UB_13      0.0285456000
_diffrn_orient_matrix_UB_21      0.0544859000
_diffrn_orient_matrix_UB_22      0.0265106000
_diffrn_orient_matrix_UB_23      0.0147861000
_diffrn_orient_matrix_UB_31      -0.0066035000
_diffrn_orient_matrix_UB_32      0.0481556000
_diffrn_orient_matrix_UB_33      -0.0001055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15129
_reflns_number_total             19167
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         19167
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.065
_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)+(0.0969P)²+14.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          
;
Different moieties of the multi-metal cluster and the crystallized solvent were disordered. 
The disorder of the methyl groups corresponding to the pivalate ligands was treated as a two part disorder.
The carbon-carbon distances of the disorder pivalates were restrained to be equal using SADI command. 
The ADPs were also restrained using RIGU command. 
The isopropyl amine ligand and the isobutyl alcohol were also disordered. 
As in the case of the pivalates, the isopropyl amine ligand was treated as a 2 part disorder, 
but the isobutanol was treated as a 3 components disorder. 
The occupancies of the three components were restricted to sum 1 using the command SUMP.
In this case the C-C, C-N and the C-O distances were restrained using Dfix commands. 
The ADPs were restrained using RIGU command and constrained using EADP. 
The amount of solvent molecules was calculated using Squeeze. 
Squeeze results:
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.023 -0.009  0.000      1050       180 ' '
   2  0.391  0.366  0.540        16         1 ' '
   3  0.398  0.484  0.614        10         1 ' '
   4  0.609  0.634  0.460        16         1 ' '
   5  0.602  0.516  0.385         9         1 ' '

The 180 electrons per cell calculated correspond to 2 isobutanol and 2 water molecules.    
The hydrogens corresponding to a hydroxyl group were omitted  
but introduced in the formula. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C8A-C34T
 1.54 with sigma of 0.02
 C33T-C8A
 1.54 with sigma of 0.02
 C33T-C34T
 2.5 with sigma of 0.02
 O3S-H3S
 0.87 with sigma of 0.01
 C9-C2
 1.54 with sigma of 0.02
 C2-C10
 1.54 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C9-C1
 2.5 with sigma of 0.02
 C9-C10
 2.5 with sigma of 0.02
 C10-C1
 2.5 with sigma of 0.02
 C9-O4
 1.45 with sigma of 0.02
 C2-O4
 2.4 with sigma of 0.02
 C22T-C23T
 1.54 with sigma of 0.02
 C25T-C23T
 1.54 with sigma of 0.02
 C25T-C22T
 2.5 with sigma of 0.02
 C23T-C24T
 1.54 with sigma of 0.02
 C22T-C24T
 2.5 with sigma of 0.02
 C24T-C25T
 2.5 with sigma of 0.02
 O21T-C22T
 1.45 with sigma of 0.02
 C23T-O21T
 2.4 with sigma of 0.02
 C42T-C43T
 1.54 with sigma of 0.02
 C45T-C43T
 1.54 with sigma of 0.02
 C42T-C45T
 2.5 with sigma of 0.02
 C44T-C43T
 1.54 with sigma of 0.02
 C45T-C44T
 2.5 with sigma of 0.02
 C44T-C42T
 2.5 with sigma of 0.02
 O41T-C42T
 1.45 with sigma of 0.02
 C43T-O41T
 2.4 with sigma of 0.02
 C34S-C33S
 2.5 with sigma of 0.02
 C32S-C33S
 1.54 with sigma of 0.02
 C32S-C34S
 1.54 with sigma of 0.02
 N31T-C8A
 1.45 with sigma of 0.02
 N31S-C32S
 1.45 with sigma of 0.02
 C34S-N31S
 2.44 with sigma of 0.02
 C44-C43
 1.54 with sigma of 0.02
 C43-C44A
 1.54 with sigma of 0.02
 C4S-H3S
 1.920909 with sigma of 0.02
 Cr1-H3S
 2.700384 with sigma of 0.02
 C14-C15 \\sim C14-C16 \\sim C14-C17
 with sigma of 0.02
 C14A-C15A \\sim C14A-C16A \\sim C14A-C17A
 with sigma of 0.02
 C54A-C55A \\sim C54A-C56A \\sim C54A-C57A
 with sigma of 0.02
 C54-C55 \\sim C54-C56 \\sim C54-C57
 with sigma of 0.02
 C57-C55 \\sim C55-C56 \\sim C56-C57
 with sigma of 0.02
 C44-C45 \\sim C44-C46 \\sim C44-C47
 with sigma of 0.02
 C44A-C45A \\sim C44A-C46A \\sim C44A-C47A
 with sigma of 0.02
 C4A-C5A \\sim C4A-C6A \\sim C4A-C7A
 with sigma of 0.02
 C4-C5 \\sim C4-C6 \\sim C4-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C57A \\sim C57 \\sim C56A \\sim C56 \\sim C55A \\sim C55: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C33T \\sim C8A \\sim C34T \\sim C33S \\sim C32S \\sim C34S \\sim N31T \\sim
N31S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) = Uanis(C9)
Uanis(O2S) = Uanis(O41T) = Uanis(O4) = Uanis(O21T)
Uanis(N31S) = Uanis(N31T)
4. Rigid body (RIGU) restrains
 C15, C14, C16, C17, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C15A, C16A, C17A, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C57, C56, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C1, C2, C9, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23T, C22T, O21T, C25T, C24T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42T, O41T, C43T, C44T, C45T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8A, C33T, C34T, N31T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34T, C8A, C33T, N31T, C32S, C34S, C33S, N31S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44A, C47A, C46A, C45A, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C4A, C5A, C6A, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O41T)+Sof(C43T)+Sof(H43T)+Sof(C42T)+Sof(H42A)+Sof(H42B)+Sof(C45T)+
 Sof(H45G)+Sof(H45H)+Sof(H45I)+Sof(C44T)+Sof(H44A)+Sof(H44B)+Sof(H44C)]+1*
 [Sof(C22T)+Sof(H22A)+Sof(H22B)+Sof(O21T)+Sof(C23T)+Sof(H23T)+Sof(C25T)+
 Sof(H25D)+Sof(H25E)+Sof(H25F)+Sof(C24T)+Sof(H24A)+Sof(H24B)+Sof(H24C)]+1*
 [Sof(O4)+Sof(C2)+Sof(H2)+Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+Sof(C9)+Sof(H9A)+
 Sof(H9B)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)]=1 with esd of 0.001
 Sof(C33T)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C8A)=Sof(H8A)=Sof(C34T)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(N31T)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(N31S)=Sof(H31A)=Sof(H31B)=Sof(C33S)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34S)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32S)=Sof(H32S)=FVAR(1)
 Sof(C14A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C54A)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(3)
 Sof(C54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(3)
 Sof(O41T)=Sof(C43T)=Sof(H43T)=Sof(C42T)=Sof(H42A)=Sof(H42B)=Sof(C45T)=
 Sof(H45G)=Sof(H45H)=Sof(H45I)=Sof(C44T)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(4)
 Sof(C22T)=Sof(H22A)=Sof(H22B)=Sof(O21T)=Sof(C23T)=Sof(H23T)=Sof(C25T)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24T)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(5)
 Sof(O4)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(6)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C44A)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(7)
 Sof(C44)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(7)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=1-FVAR(8)
 Sof(C4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(8)
6.a Free rotating group:
 O2S(H2SA,H2SB)
6.b Rotating group:
 O1S(H1SA,H1SB)
6.c Ternary CH refined with riding coordinates:
 C5S(H5S), C32S(H32S), C8A(H8A), C43T(H43T), C23T(H23T), C2(H2)
6.d Secondary CH2 refined with riding coordinates:
 C4S(H4SA,H4SB), N31S(H31A,H31B), N31T(H31C,H31D), C42T(H42A,H42B), C22T(H22A,
 H22B), C9(H9A,H9B)
6.e Me refined with riding coordinates:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C65(H65A,H65B,H65C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C75(H75A,
 H75B,H75C), C26(H26A,H26B,H26C), C47(H47A,H47B,H47C), C5(H5A,H5B,H5C),
 C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C6S(H6SA,H6SB,H6SC), C25(H25A,H25B,
 H25C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C), C56(H56A,
 H56B,H56C), C46(H46A,H46B,H46C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C),
 C7S(H7SA,H7SB,H7SC), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C33S(H33A,H33B,
 H33C), C34S(H34A,H34B,H34C), C57(H57A,H57B,H57C), C33T(H33D,H33E,H33F),
 C34T(H34D,H34E,H34F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C15A(H15D,
 H15E,H15F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C55A(H55D,H55E,H55F),
 C45T(H45G,H45H,H45I), C44T(H44A,H44B,H44C), C25T(H25D,H25E,H25F), C24T(H24A,
 H24B,H24C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C45A(H45D,H45E,H45F),
 C46A(H46D,H46E,H46F), C47A(H47D,H47E,H47F), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   mixed
_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
Ho1 Ho 1.03082(2) 0.56703(2) 0.93395(2) 0.03201(10) Uani 1 1 d . . . . .
Cr1 Cr 0.70065(7) 0.22499(7) 0.85113(4) 0.0333(2) Uani 1 1 d D . . . .
Cr2 Cr 0.78211(8) 0.43287(7) 0.79031(4) 0.0349(2) Uani 1 1 d . . . . .
Cr3 Cr 0.56360(9) 0.23396(8) 0.72228(5) 0.0415(2) Uani 1 1 d . . . . .
P63 P 0.79115(12) 0.45479(11) 0.93374(7) 0.0302(3) Uani 1 1 d . . . . .
P73 P 0.93948(12) 0.32810(12) 0.83687(7) 0.0349(3) Uani 1 1 d . . . . .
O21 O 0.6681(3) 0.4925(3) 0.7873(2) 0.0396(9) Uani 1 1 d . . . . .
O60 O 0.7207(3) 0.3416(3) 0.91845(19) 0.0346(9) Uani 1 1 d . . . . .
O1 O 0.6842(3) 0.2974(3) 0.78965(19) 0.0370(9) Uani 1 1 d . . . . .
O71 O 0.8492(3) 0.2573(3) 0.8565(2) 0.0372(9) Uani 1 1 d . . . . .
O32 O 0.8706(4) 0.5753(3) 0.7857(2) 0.0446(10) Uani 1 1 d . . . . .
O11 O 0.5493(3) 0.1716(3) 0.8531(2) 0.0435(10) Uani 1 1 d . . . . .
O61 O 0.8336(3) 0.4861(3) 0.87994(18) 0.0334(8) Uani 1 1 d . . . . .
O72 O 1.0205(3) 0.4055(3) 0.89352(19) 0.0357(9) Uani 1 1 d . . . . .
O62 O 0.8925(3) 0.4831(3) 0.98357(18) 0.0318(8) Uani 1 1 d . . . . .
O2 O 0.6760(4) 0.0899(3) 0.7954(2) 0.0440(10) Uani 1 1 d . . . . .
O3S O 0.7295(3) 0.1568(3) 0.9234(2) 0.0384(9) Uani 1 1 d D . . . .
H3S H 0.744(5) 0.1918(15) 0.9613(5) 0.058 Uiso 1 1 d DR . . . .
O41 O 1.2036(3) 0.7115(3) 0.9645(2) 0.0389(9) Uani 1 1 d . . . . .
O3 O 0.5678(4) 0.0921(4) 0.7113(2) 0.0582(14) Uani 1 1 d . . . . .
O70 O 0.9026(4) 0.3847(3) 0.7915(2) 0.0403(10) Uani 1 1 d . . . . .
O42 O 1.1698(4) 0.5923(4) 0.8816(2) 0.0467(11) Uani 1 1 d . . . . .
O51 O 0.7595(4) 0.4074(4) 0.7013(2) 0.0477(11) Uani 1 1 d . . . . .
O22 O 0.5335(4) 0.3616(3) 0.7185(2) 0.0484(11) Uani 1 1 d . . . . .
O31 O 0.9936(4) 0.6648(4) 0.8722(2) 0.0466(11) Uani 1 1 d . . . . .
C66 C 0.7235(6) 0.5487(6) 1.0250(3) 0.0480(16) Uani 1 1 d . . . . .
H66A H 0.6953 0.4810 1.0339 0.072 Uiso 1 1 calc R . . . .
H66B H 0.6828 0.5914 1.0373 0.072 Uiso 1 1 calc R . . . .
H66C H 0.7980 0.5834 1.0475 0.072 Uiso 1 1 calc R . . . .
O12 O 0.4615(4) 0.2037(4) 0.7717(3) 0.0550(13) Uani 1 1 d . . . . .
O52 O 0.6409(4) 0.2475(4) 0.6584(2) 0.0548(12) Uani 1 1 d . . . . .
C3 C 0.6196(6) 0.0498(5) 0.7423(3) 0.0484(16) Uani 1 1 d . . . . .
C67 C 0.5974(5) 0.4776(5) 0.9220(3) 0.0437(15) Uani 1 1 d . . . . .
H67A H 0.5904 0.4724 0.8786 0.066 Uiso 1 1 calc R . . . .
H67B H 0.5552 0.5168 0.9365 0.066 Uiso 1 1 calc R . . . .
H67C H 0.5720 0.4078 0.9286 0.066 Uiso 1 1 calc R . . . .
C65 C 0.7562(6) 0.6391(5) 0.9427(4) 0.0490(17) Uani 1 1 d . . . . .
H65A H 0.8301 0.6758 0.9658 0.073 Uiso 1 1 calc R . . . .
H65B H 0.7134 0.6801 0.9540 0.073 Uiso 1 1 calc R . . . .
H65C H 0.7516 0.6292 0.8993 0.073 Uiso 1 1 calc R . . . .
C23 C 0.5758(5) 0.4535(5) 0.7515(3) 0.0409(14) Uani 1 1 d . . . . .
C13 C 0.4668(5) 0.1736(5) 0.8202(4) 0.0458(15) Uani 1 1 d . . . . .
C64 C 0.7146(5) 0.5336(4) 0.9569(3) 0.0359(13) Uani 1 1 d . . . . .
C74 C 1.0020(5) 0.2464(5) 0.8012(3) 0.0457(15) Uani 1 1 d . . . . .
C77 C 1.0277(7) 0.1793(6) 0.8436(4) 0.059(2) Uani 1 1 d . . . . .
H77A H 1.0793 0.2243 0.8812 0.089 Uiso 1 1 calc R . . . .
H77B H 1.0574 0.1317 0.8236 0.089 Uiso 1 1 calc R . . . .
H77C H 0.9627 0.1393 0.8530 0.089 Uiso 1 1 calc R . . . .
C24 C 0.5100(6) 0.5224(5) 0.7445(4) 0.0522(17) Uani 1 1 d . . . . .
C76 C 1.1052(6) 0.3117(6) 0.7895(4) 0.060(2) Uani 1 1 d . . . . .
H76A H 1.0917 0.3614 0.7672 0.090 Uiso 1 1 calc R . . . .
H76B H 1.1325 0.2662 0.7655 0.090 Uiso 1 1 calc R . . . .
H76C H 1.1575 0.3492 0.8283 0.090 Uiso 1 1 calc R . . . .
C27 C 0.5633(6) 0.6288(5) 0.7901(4) 0.057(2) Uani 1 1 d . . . . .
H27A H 0.5742 0.6195 0.8314 0.086 Uiso 1 1 calc R . . . .
H27B H 0.5179 0.6701 0.7850 0.086 Uiso 1 1 calc R . . . .
H27C H 0.6319 0.6648 0.7829 0.086 Uiso 1 1 calc R . . . .
C37 C 0.8886(8) 0.7345(7) 0.7343(5) 0.079(3) Uani 1 1 d . . . . .
H37A H 0.9111 0.6868 0.7084 0.119 Uiso 1 1 calc R . . . .
H37B H 0.9024 0.7994 0.7214 0.119 Uiso 1 1 calc R . . . .
H37C H 0.8126 0.7028 0.7308 0.119 Uiso 1 1 calc R . . . .
C75 C 0.9230(7) 0.1769(7) 0.7408(4) 0.068(2) Uani 1 1 d . . . . .
H75A H 0.8574 0.1353 0.7489 0.103 Uiso 1 1 calc R . . . .
H75B H 0.9543 0.1307 0.7208 0.103 Uiso 1 1 calc R . . . .
H75C H 0.9073 0.2205 0.7144 0.103 Uiso 1 1 calc R . . . .
C33 C 0.9362(5) 0.6572(5) 0.8210(3) 0.0428(14) Uani 1 1 d . . . . .
C44 C 1.3382(8) 0.7319(7) 0.9065(5) 0.044(3) Uani 0.724(13) 1 d D . P A 1
C53 C 0.7117(6) 0.3293(7) 0.6572(3) 0.0549(18) Uani 1 1 d . . . . .
C43 C 1.2321(5) 0.6760(5) 0.9182(3) 0.0415(14) Uani 1 1 d D . . . .
C26 C 0.4000(6) 0.4672(7) 0.7544(5) 0.075(3) Uani 1 1 d . . . . .
H26A H 0.3646 0.4006 0.7242 0.113 Uiso 1 1 calc R . . . .
H26B H 0.3569 0.5108 0.7502 0.113 Uiso 1 1 calc R . . . .
H26C H 0.4088 0.4552 0.7952 0.113 Uiso 1 1 calc R . . . .
C5S C 0.7660(7) 0.0005(7) 0.9350(6) 0.075(3) Uani 1 1 d . . . . .
H5S H 0.8081 0.0097 0.9042 0.090 Uiso 1 1 calc R . . . .
C4 C 0.601(2) -0.061(3) 0.7153(12) 0.055(5) Uani 0.60(6) 1 d . . P B 1
C47 C 1.3215(10) 0.7317(11) 0.8389(6) 0.071(4) Uani 0.724(13) 1 d . . P A 1
H47A H 1.2928 0.6600 0.8142 0.107 Uiso 0.724(13) 1 calc R . P A 1
H47B H 1.3895 0.7684 0.8312 0.107 Uiso 0.724(13) 1 calc R . P A 1
H47C H 1.2717 0.7666 0.8282 0.107 Uiso 0.724(13) 1 calc R . P A 1
C4S C 0.6849(6) 0.0486(5) 0.9225(3) 0.0471(16) Uani 1 1 d D . . . .
H4SA H 0.6358 0.0105 0.8822 0.056 Uiso 1 1 calc R . . . .
H4SB H 0.6432 0.0414 0.9530 0.056 Uiso 1 1 calc R . . . .
C5 C 0.699(4) -0.088(3) 0.744(2) 0.088(12) Uani 0.60(6) 1 d . . P B 1
H5A H 0.7626 -0.0442 0.7355 0.132 Uiso 0.60(6) 1 calc R . P B 1
H5B H 0.6862 -0.1610 0.7271 0.132 Uiso 0.60(6) 1 calc R . P B 1
H5C H 0.7083 -0.0753 0.7882 0.132 Uiso 0.60(6) 1 calc R . P B 1
C34 C 0.9507(6) 0.7573(5) 0.8004(4) 0.0518(17) Uani 1 1 d . . . . .
C35 C 0.9075(9) 0.8220(7) 0.8410(5) 0.080(3) Uani 1 1 d . . . . .
H35A H 0.9138 0.8867 0.8287 0.121 Uiso 1 1 calc R . . . .
H35B H 0.9479 0.8381 0.8832 0.121 Uiso 1 1 calc R . . . .
H35C H 0.8328 0.7831 0.8372 0.121 Uiso 1 1 calc R . . . .
C16 C 0.3513(12) 0.2241(11) 0.8790(9) 0.071(4) Uani 0.597(15) 1 d . . P C 1
H16A H 0.4111 0.2520 0.9151 0.106 Uiso 0.597(15) 1 calc R . P C 1
H16B H 0.2848 0.2016 0.8911 0.106 Uiso 0.597(15) 1 calc R . P C 1
H16C H 0.3517 0.2780 0.8571 0.106 Uiso 0.597(15) 1 calc R . P C 1
C14 C 0.361(2) 0.1315(12) 0.8377(8) 0.053(4) Uani 0.597(15) 1 d . . P C 1
C6S C 0.7106(10) -0.1169(7) 0.9268(6) 0.098(4) Uani 1 1 d . . . . .
H6SA H 0.6617 -0.1283 0.9529 0.147 Uiso 1 1 calc R . . . .
H6SB H 0.7639 -0.1479 0.9378 0.147 Uiso 1 1 calc R . . . .
H6SC H 0.6710 -0.1492 0.8843 0.147 Uiso 1 1 calc R . . . .
C54 C 0.748(2) 0.3476(16) 0.598(3) 0.077(6) Uani 0.446(18) 1 d . . P D 1
C25 C 0.4994(11) 0.5359(9) 0.6797(5) 0.097(4) Uani 1 1 d . . . . .
H25A H 0.5700 0.5680 0.6738 0.145 Uiso 1 1 calc R . . . .
H25B H 0.4580 0.5804 0.6731 0.145 Uiso 1 1 calc R . . . .
H25C H 0.4634 0.4680 0.6508 0.145 Uiso 1 1 calc R . . . .
C45 C 1.3884(10) 0.8434(9) 0.9474(7) 0.072(4) Uani 0.724(13) 1 d . . P A 1
H45A H 1.3410 0.8816 0.9386 0.109 Uiso 0.724(13) 1 calc R . P A 1
H45B H 1.4567 0.8785 0.9396 0.109 Uiso 0.724(13) 1 calc R . P A 1
H45C H 1.3993 0.8410 0.9900 0.109 Uiso 0.724(13) 1 calc R . P A 1
C55 C 0.788(2) 0.4593(19) 0.5955(11) 0.089(7) Uani 0.446(18) 1 d . . P D 1
H55A H 0.7313 0.4877 0.5973 0.134 Uiso 0.446(18) 1 calc R . P D 1
H55B H 0.8088 0.4642 0.5577 0.134 Uiso 0.446(18) 1 calc R . P D 1
H55C H 0.8488 0.4987 0.6301 0.134 Uiso 0.446(18) 1 calc R . P D 1
C7 C 0.593(5) -0.079(3) 0.6456(9) 0.110(15) Uani 0.60(6) 1 d . . P B 1
H7A H 0.5325 -0.0627 0.6258 0.165 Uiso 0.60(6) 1 calc R . P B 1
H7B H 0.5816 -0.1519 0.6284 0.165 Uiso 0.60(6) 1 calc R . P B 1
H7C H 0.6580 -0.0343 0.6389 0.165 Uiso 0.60(6) 1 calc R . P B 1
C56 C 0.834(2) 0.302(2) 0.6005(11) 0.091(7) Uani 0.446(18) 1 d . . P D 1
H56A H 0.8953 0.3467 0.6339 0.137 Uiso 0.446(18) 1 calc R . P D 1
H56B H 0.8546 0.2980 0.5622 0.137 Uiso 0.446(18) 1 calc R . P D 1
H56C H 0.8076 0.2327 0.6072 0.137 Uiso 0.446(18) 1 calc R . P D 1
C46 C 1.4123(8) 0.6712(10) 0.9208(6) 0.064(3) Uani 0.724(13) 1 d . . P A 1
H46A H 1.4229 0.6691 0.9635 0.097 Uiso 0.724(13) 1 calc R . P A 1
H46B H 1.4808 0.7057 0.9131 0.097 Uiso 0.724(13) 1 calc R . P A 1
H46C H 1.3802 0.6004 0.8950 0.097 Uiso 0.724(13) 1 calc R . P A 1
C6 C 0.498(2) -0.1274(17) 0.730(2) 0.112(12) Uani 0.60(6) 1 d . . P B 1
H6A H 0.5077 -0.1129 0.7741 0.167 Uiso 0.60(6) 1 calc R . P B 1
H6B H 0.4837 -0.2012 0.7138 0.167 Uiso 0.60(6) 1 calc R . P B 1
H6C H 0.4383 -0.1096 0.7114 0.167 Uiso 0.60(6) 1 calc R . P B 1
O1S O 1.0243(3) 0.6924(3) 1.0160(2) 0.0380(9) Uani 1 1 d . . . . .
H1SA H 1.0869 0.7450 1.0339 0.057 Uiso 1 1 d GR . . . .
H1SB H 1.0063 0.6623 1.0454 0.057 Uiso 1 1 d GR . . . .
O2S O 1.0712(4) 0.5359(4) 0.7544(2) 0.0524(10) Uani 1 1 d . . . . .
H2SA H 1.0130 0.5444 0.7554 0.079 Uiso 1 1 d G . . . .
H2SB H 1.1151 0.5651 0.7887 0.079 Uiso 1 1 d G . . . .
N31S N 0.419(2) 0.168(2) 0.6503(19) 0.061(3) Uani 0.560(16) 1 d D . P E 1
H31A H 0.3633 0.1834 0.6677 0.073 Uiso 0.560(16) 1 calc R . P E 1
H31B H 0.4296 0.2079 0.6194 0.073 Uiso 0.560(16) 1 calc R . P E 1
C36 C 1.0686(8) 0.8134(8) 0.8082(6) 0.097(4) Uani 1 1 d . . . . .
H36A H 1.0962 0.7683 0.7841 0.145 Uiso 1 1 calc R . . . .
H36B H 1.1062 0.8307 0.8510 0.145 Uiso 1 1 calc R . . . .
H36C H 1.0792 0.8772 0.7943 0.145 Uiso 1 1 calc R . . . .
C7S C 0.8407(10) 0.0450(9) 0.9953(7) 0.111(5) Uani 1 1 d . . . . .
H7SA H 0.8735 0.1202 1.0017 0.167 Uiso 1 1 calc R . . . .
H7SB H 0.8958 0.0142 0.9981 0.167 Uiso 1 1 calc R . . . .
H7SC H 0.8027 0.0302 1.0264 0.167 Uiso 1 1 calc R . . . .
C15 C 0.3623(12) 0.0443(13) 0.8691(9) 0.074(5) Uani 0.597(15) 1 d . . P C 1
H15A H 0.3754 -0.0101 0.8424 0.111 Uiso 0.597(15) 1 calc R . P C 1
H15B H 0.2937 0.0152 0.8781 0.111 Uiso 0.597(15) 1 calc R . P C 1
H15C H 0.4185 0.0721 0.9070 0.111 Uiso 0.597(15) 1 calc R . P C 1
C17 C 0.2653(10) 0.0903(13) 0.7816(7) 0.070(4) Uani 0.597(15) 1 d . . P C 1
H17A H 0.2620 0.1472 0.7629 0.105 Uiso 0.597(15) 1 calc R . P C 1
H17B H 0.2000 0.0621 0.7941 0.105 Uiso 0.597(15) 1 calc R . P C 1
H17C H 0.2732 0.0356 0.7523 0.105 Uiso 0.597(15) 1 calc R . P C 1
C33S C 0.426(2) 0.046(2) 0.5640(12) 0.138(9) Uani 0.560(16) 1 d D . P E 1
H33A H 0.3910 0.0666 0.5299 0.208 Uiso 0.560(16) 1 calc R . P E 1
H33B H 0.4193 -0.0262 0.5512 0.208 Uiso 0.560(16) 1 calc R . P E 1
H33C H 0.5014 0.0904 0.5774 0.208 Uiso 0.560(16) 1 calc R . P E 1
C34S C 0.2549(14) 0.0216(19) 0.5906(12) 0.146(10) Uani 0.560(16) 1 d D . P E 1
H34A H 0.2193 0.0338 0.6225 0.220 Uiso 0.560(16) 1 calc R . P E 1
H34B H 0.2294 -0.0528 0.5715 0.220 Uiso 0.560(16) 1 calc R . P E 1
H34C H 0.2393 0.0588 0.5600 0.220 Uiso 0.560(16) 1 calc R . P E 1
C57 C 0.651(2) 0.284(2) 0.5465(10) 0.102(8) Uani 0.446(18) 1 d . . P D 1
H57A H 0.6369 0.2099 0.5439 0.153 Uiso 0.446(18) 1 calc R . P D 1
H57B H 0.6643 0.2989 0.5083 0.153 Uiso 0.446(18) 1 calc R . P D 1
H57C H 0.5903 0.3010 0.5539 0.153 Uiso 0.446(18) 1 calc R . P D 1
C32S C 0.3731(14) 0.0604(14) 0.6178(9) 0.103(6) Uani 0.560(16) 1 d D . P E 1
H32S H 0.3893 0.0170 0.6455 0.124 Uiso 0.560(16) 1 calc R . P E 1
C33T C 0.535(3) 0.069(4) 0.597(2) 0.215(19) Uani 0.440(16) 1 d D . P E 2
H33D H 0.5166 0.0016 0.6070 0.322 Uiso 0.440(16) 1 calc R . P E 2
H33E H 0.5966 0.1195 0.6282 0.322 Uiso 0.440(16) 1 calc R . P E 2
H33F H 0.5527 0.0620 0.5576 0.322 Uiso 0.440(16) 1 calc R . P E 2
C8A C 0.440(2) 0.106(2) 0.5935(15) 0.134(9) Uani 0.440(16) 1 d D . P E 2
H8A H 0.4494 0.1523 0.5648 0.160 Uiso 0.440(16) 1 calc R . P E 2
C34T C 0.338(3) 0.016(3) 0.560(2) 0.196(16) Uani 0.440(16) 1 d D . P E 2
H34D H 0.3446 -0.0152 0.5202 0.293 Uiso 0.440(16) 1 calc R . P E 2
H34E H 0.2785 0.0402 0.5546 0.293 Uiso 0.440(16) 1 calc R . P E 2
H34F H 0.3257 -0.0367 0.5835 0.293 Uiso 0.440(16) 1 calc R . P E 2
N31T N 0.437(3) 0.174(3) 0.649(2) 0.061(3) Uani 0.440(16) 1 d D . P E 2
H31C H 0.3761 0.1345 0.6624 0.073 Uiso 0.440(16) 1 calc R . P E 2
H31D H 0.4216 0.2332 0.6371 0.073 Uiso 0.440(16) 1 calc R . P E 2
C14A C 0.369(4) 0.145(2) 0.8435(14) 0.076(6) Uani 0.403(15) 1 d . . P C 2
C16A C 0.320(2) 0.234(2) 0.8375(16) 0.087(7) Uani 0.403(15) 1 d . . P C 2
H16D H 0.3727 0.3020 0.8604 0.131 Uiso 0.403(15) 1 calc R . P C 2
H16E H 0.2571 0.2208 0.8537 0.131 Uiso 0.403(15) 1 calc R . P C 2
H16F H 0.2994 0.2345 0.7947 0.131 Uiso 0.403(15) 1 calc R . P C 2
C17A C 0.299(2) 0.030(3) 0.8014(17) 0.115(9) Uani 0.403(15) 1 d . . P C 2
H17D H 0.2834 0.0325 0.7588 0.172 Uiso 0.403(15) 1 calc R . P C 2
H17E H 0.2330 0.0035 0.8132 0.172 Uiso 0.403(15) 1 calc R . P C 2
H17F H 0.3394 -0.0162 0.8065 0.172 Uiso 0.403(15) 1 calc R . P C 2
C15A C 0.3984(19) 0.140(3) 0.9128(12) 0.088(7) Uani 0.403(15) 1 d . . P C 2
H15D H 0.4324 0.0881 0.9160 0.132 Uiso 0.403(15) 1 calc R . P C 2
H15E H 0.3337 0.1195 0.9269 0.132 Uiso 0.403(15) 1 calc R . P C 2
H15F H 0.4472 0.2077 0.9379 0.132 Uiso 0.403(15) 1 calc R . P C 2
C56A C 0.742(3) 0.2216(18) 0.5706(12) 0.133(12) Uani 0.554(18) 1 d . . P D 2
H56D H 0.7932 0.2053 0.5988 0.199 Uiso 0.554(18) 1 calc R . P D 2
H56E H 0.7629 0.2227 0.5324 0.199 Uiso 0.554(18) 1 calc R . P D 2
H56F H 0.6715 0.1687 0.5627 0.199 Uiso 0.554(18) 1 calc R . P D 2
C54A C 0.7396(16) 0.3282(12) 0.5984(18) 0.065(6) Uani 0.554(18) 1 d . . P D 2
C57A C 0.674(3) 0.383(3) 0.5663(13) 0.150(12) Uani 0.554(18) 1 d . . P D 2
H57D H 0.5988 0.3451 0.5610 0.225 Uiso 0.554(18) 1 calc R . P D 2
H57E H 0.6885 0.3855 0.5266 0.225 Uiso 0.554(18) 1 calc R . P D 2
H57F H 0.6938 0.4539 0.5909 0.225 Uiso 0.554(18) 1 calc R . P D 2
C55A C 0.8534(19) 0.400(3) 0.6074(11) 0.140(14) Uani 0.554(18) 1 d . . P D 2
H55D H 0.8621 0.4704 0.6275 0.211 Uiso 0.554(18) 1 calc R . P D 2
H55E H 0.8696 0.3986 0.5679 0.211 Uiso 0.554(18) 1 calc R . P D 2
H55F H 0.9017 0.3756 0.6326 0.211 Uiso 0.554(18) 1 calc R . P D 2
O41T O 0.3444(16) 0.2838(16) 0.5726(8) 0.0524(10) Uani 0.255(7) 1 d D . P . .
C43T C 0.324(3) 0.281(3) 0.4659(9) 0.112(12) Uani 0.255(7) 1 d D . P . .
H43T H 0.3470 0.2197 0.4647 0.135 Uiso 0.255(7) 1 calc R . P . .
C42T C 0.362(3) 0.342(2) 0.5292(10) 0.075(7) Uani 0.255(7) 1 d D . P . .
H42A H 0.4393 0.3807 0.5378 0.089 Uiso 0.255(7) 1 calc R . P . .
H42B H 0.3271 0.3936 0.5340 0.089 Uiso 0.255(7) 1 calc R . P . .
C45T C 0.375(4) 0.339(3) 0.4225(13) 0.109(12) Uani 0.255(7) 1 d D . P . .
H45G H 0.3548 0.3999 0.4219 0.163 Uiso 0.255(7) 1 calc R . P . .
H45H H 0.3508 0.2929 0.3817 0.163 Uiso 0.255(7) 1 calc R . P . .
H45I H 0.4524 0.3613 0.4363 0.163 Uiso 0.255(7) 1 calc R . P . .
C44T C 0.205(3) 0.238(5) 0.4406(18) 0.16(2) Uani 0.255(7) 1 d D . P . .
H44A H 0.1714 0.1998 0.4676 0.247 Uiso 0.255(7) 1 calc R . P . .
H44B H 0.1862 0.1916 0.4003 0.247 Uiso 0.255(7) 1 calc R . P . .
H44C H 0.1792 0.2955 0.4377 0.247 Uiso 0.255(7) 1 calc R . P . .
C22T C 0.2175(13) 0.6083(13) 0.6602(9) 0.063(4) Uani 0.403(7) 1 d D . P . .
H22A H 0.2673 0.6083 0.6343 0.076 Uiso 0.403(7) 1 calc R . P . .
H22B H 0.2585 0.6530 0.7010 0.076 Uiso 0.403(7) 1 calc R . P . .
O21T O 0.1641(10) 0.5035(9) 0.6642(5) 0.0524(10) Uani 0.403(7) 1 d D . P . .
C23T C 0.1342(14) 0.6494(13) 0.6331(8) 0.066(5) Uani 0.403(7) 1 d D . P . .
H23T H 0.0775 0.6375 0.6553 0.079 Uiso 0.403(7) 1 calc R . P . .
C25T C 0.190(2) 0.7661(13) 0.6424(14) 0.119(10) Uani 0.403(7) 1 d D . P . .
H25D H 0.2471 0.7931 0.6800 0.178 Uiso 0.403(7) 1 calc R . P . .
H25E H 0.1393 0.8011 0.6450 0.178 Uiso 0.403(7) 1 calc R . P . .
H25F H 0.2205 0.7786 0.6081 0.178 Uiso 0.403(7) 1 calc R . P . .
C24T C 0.085(2) 0.597(2) 0.5665(9) 0.104(8) Uani 0.403(7) 1 d D . P . .
H24A H 0.1407 0.5890 0.5469 0.156 Uiso 0.403(7) 1 calc R . P . .
H24B H 0.0512 0.6395 0.5474 0.156 Uiso 0.403(7) 1 calc R . P . .
H24C H 0.0323 0.5286 0.5620 0.156 Uiso 0.403(7) 1 calc R . P . .
O4 O 0.1875(11) 0.3299(10) 0.6108(6) 0.0524(10) Uani 0.345(7) 1 d D . P F 2
C2 C 0.0527(14) 0.1624(12) 0.5650(7) 0.059(3) Uani 0.345(7) 1 d D . P F 2
H2 H 0.1060 0.1354 0.5512 0.071 Uiso 0.345(7) 1 calc R . P F 2
C1 C -0.0316(18) 0.0719(13) 0.5742(9) 0.068(6) Uani 0.345(7) 1 d D . P F 2
H1A H -0.0377 0.0873 0.6160 0.102 Uiso 0.345(7) 1 calc R . P F 2
H1B H -0.0126 0.0100 0.5664 0.102 Uiso 0.345(7) 1 calc R . P F 2
H1C H -0.0996 0.0595 0.5461 0.102 Uiso 0.345(7) 1 calc R . P F 2
C9 C 0.1113(14) 0.2464(13) 0.6231(7) 0.059(3) Uani 0.345(7) 1 d D . P F 2
H9A H 0.0604 0.2714 0.6404 0.071 Uiso 0.345(7) 1 calc R . P F 2
H9B H 0.1469 0.2179 0.6532 0.071 Uiso 0.345(7) 1 calc R . P F 2
C10 C 0.0105(19) 0.2085(18) 0.5159(8) 0.070(6) Uani 0.345(7) 1 d D . P F 2
H10A H 0.0690 0.2648 0.5105 0.105 Uiso 0.345(7) 1 calc R . P F 2
H10B H -0.0422 0.2359 0.5278 0.105 Uiso 0.345(7) 1 calc R . P F 2
H10C H -0.0224 0.1547 0.4778 0.105 Uiso 0.345(7) 1 calc R . P F 2
C45A C 1.340(3) 0.839(3) 0.8996(19) 0.066(7) Uani 0.276(13) 1 d . . P A 2
H45D H 1.2837 0.8253 0.8630 0.099 Uiso 0.276(13) 1 calc R . P A 2
H45E H 1.4083 0.8790 0.8937 0.099 Uiso 0.276(13) 1 calc R . P A 2
H45F H 1.3256 0.8791 0.9341 0.099 Uiso 0.276(13) 1 calc R . P A 2
C44A C 1.3428(17) 0.7358(19) 0.9122(13) 0.059(7) Uani 0.276(13) 1 d D . P A 2
C46A C 1.423(2) 0.761(3) 0.9737(15) 0.067(7) Uani 0.276(13) 1 d . . P A 2
H46D H 1.4035 0.8021 1.0050 0.101 Uiso 0.276(13) 1 calc R . P A 2
H46E H 1.4942 0.8005 0.9709 0.101 Uiso 0.276(13) 1 calc R . P A 2
H46F H 1.4231 0.6962 0.9842 0.101 Uiso 0.276(13) 1 calc R . P A 2
C47A C 1.364(2) 0.660(3) 0.8638(16) 0.067(8) Uani 0.276(13) 1 d . . P A 2
H47D H 1.3608 0.5970 0.8772 0.101 Uiso 0.276(13) 1 calc R . P A 2
H47E H 1.4346 0.6929 0.8579 0.101 Uiso 0.276(13) 1 calc R . P A 2
H47F H 1.3105 0.6425 0.8255 0.101 Uiso 0.276(13) 1 calc R . P A 2
C6A C 0.506(3) -0.132(2) 0.6973(19) 0.071(7) Uani 0.40(6) 1 d . . P B 2
H6AA H 0.4894 -0.1350 0.7365 0.106 Uiso 0.40(6) 1 calc R . P B 2
H6AB H 0.4973 -0.2014 0.6751 0.106 Uiso 0.40(6) 1 calc R . P B 2
H6AC H 0.4572 -0.1061 0.6737 0.106 Uiso 0.40(6) 1 calc R . P B 2
C7A C 0.652(3) -0.042(3) 0.6501(17) 0.073(7) Uani 0.40(6) 1 d . . P B 2
H7AA H 0.6028 -0.0175 0.6262 0.109 Uiso 0.40(6) 1 calc R . P B 2
H7AB H 0.6518 -0.1071 0.6262 0.109 Uiso 0.40(6) 1 calc R . P B 2
H7AC H 0.7240 0.0104 0.6609 0.109 Uiso 0.40(6) 1 calc R . P B 2
C5A C 0.693(4) -0.098(5) 0.746(3) 0.061(8) Uani 0.40(6) 1 d . . P B 2
H5AA H 0.7651 -0.0473 0.7576 0.091 Uiso 0.40(6) 1 calc R . P B 2
H5AB H 0.6915 -0.1643 0.7229 0.091 Uiso 0.40(6) 1 calc R . P B 2
H5AC H 0.6692 -0.1084 0.7827 0.091 Uiso 0.40(6) 1 calc R . P B 2
C4A C 0.619(3) -0.059(4) 0.708(2) 0.061(6) Uani 0.40(6) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho1 3.9504(5) 2_767 ?
Ho1 P63 3.1748(15) . ?
Ho1 O61 2.556(4) . ?
Ho1 O72 2.244(4) . ?
Ho1 O62 2.491(4) . ?
Ho1 O62 2.335(4) 2_767 ?
Ho1 O41 2.472(4) . ?
Ho1 O42 2.415(5) . ?
Ho1 O31 2.247(4) . ?
Ho1 C43 2.836(6) . ?
Ho1 O1S 2.389(4) . ?
Cr1 O60 1.962(4) . ?
Cr1 O1 1.909(4) . ?
Cr1 O71 1.923(4) . ?
Cr1 O11 1.991(4) . ?
Cr1 O2 1.988(4) . ?
Cr1 O3S 2.106(4) . ?
Cr2 O21 1.991(4) . ?
Cr2 O1 1.950(4) . ?
Cr2 O32 2.019(5) . ?
Cr2 O61 1.990(4) . ?
Cr2 O70 1.973(4) . ?
Cr2 O51 1.980(5) . ?
Cr3 O1 1.901(4) . ?
Cr3 O3 1.981(5) . ?
Cr3 O22 1.971(5) . ?
Cr3 O12 1.964(5) . ?
Cr3 O52 1.978(6) . ?
Cr3 N31S 2.16(4) . ?
Cr3 N31T 2.03(5) . ?
P63 O60 1.515(4) . ?
P63 O61 1.545(4) . ?
P63 O62 1.527(4) . ?
P63 C64 1.830(6) . ?
P73 O71 1.526(4) . ?
P73 O72 1.532(5) . ?
P73 O70 1.530(5) . ?
P73 C74 1.812(6) . ?
O21 C23 1.271(8) . ?
O32 C33 1.246(8) . ?
O11 C13 1.256(8) . ?
O62 Ho1 2.335(4) 2_767 ?
O2 C3 1.250(8) . ?
O3S C4S 1.442(7) . ?
O41 C43 1.282(7) . ?
O3 C3 1.265(8) . ?
O42 C43 1.259(8) . ?
O51 C53 1.258(9) . ?
O22 C23 1.266(8) . ?
O31 C33 1.265(8) . ?
C66 C64 1.533(9) . ?
O12 C13 1.265(9) . ?
O52 C53 1.259(10) . ?
C3 C4 1.49(3) . ?
C3 C4A 1.60(6) . ?
C67 C64 1.540(9) . ?
C65 C64 1.528(9) . ?
C23 C24 1.526(9) . ?
C13 C14 1.54(4) . ?
C13 C14A 1.51(6) . ?
C74 C77 1.542(11) . ?
C74 C76 1.530(10) . ?
C74 C75 1.545(11) . ?
C24 C27 1.535(10) . ?
C24 C26 1.548(12) . ?
C24 C25 1.533(13) . ?
C37 C34 1.535(12) . ?
C33 C34 1.527(9) . ?
C44 C43 1.524(11) . ?
C44 C47 1.541(12) . ?
C44 C45 1.544(12) . ?
C44 C46 1.546(12) . ?
C53 C54 1.58(6) . ?
C53 C54A 1.48(4) . ?
C43 C44A 1.54(2) . ?
C5S C4S 1.484(11) . ?
C5S C6S 1.542(12) . ?
C5S C7S 1.471(16) . ?
C4 C5 1.57(2) . ?
C4 C7 1.57(2) . ?
C4 C6 1.57(2) . ?
C34 C35 1.519(13) . ?
C34 C36 1.524(12) . ?
C16 C14 1.531(19) . ?
C14 C15 1.530(17) . ?
C14 C17 1.547(18) . ?
C54 C55 1.50(3) . ?
C54 C56 1.50(3) . ?
C54 C57 1.51(3) . ?
N31S C32S 1.436(18) . ?
C33S C32S 1.570(18) . ?
C34S C32S 1.511(16) . ?
C33T C8A 1.553(19) . ?
C8A C34T 1.524(19) . ?
C8A N31T 1.47(2) . ?
C14A C16A 1.62(3) . ?
C14A C17A 1.62(3) . ?
C14A C15A 1.60(3) . ?
C56A C54A 1.53(2) . ?
C54A C57A 1.53(2) . ?
C54A C55A 1.52(2) . ?
O41T C42T 1.412(18) . ?
C43T C42T 1.468(18) . ?
C43T C45T 1.532(18) . ?
C43T C44T 1.522(19) . ?
C22T O21T 1.450(15) . ?
C22T C23T 1.521(15) . ?
C23T C25T 1.531(16) . ?
C23T C24T 1.511(17) . ?
O4 C9 1.418(16) . ?
C2 C1 1.504(16) . ?
C2 C9 1.517(15) . ?
C2 C10 1.517(17) . ?
C45A C44A 1.54(2) . ?
C44A C46A 1.54(2) . ?
C44A C47A 1.54(2) . ?
C6A C4A 1.52(3) . ?
C7A C4A 1.52(3) . ?
C5A C4A 1.52(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P63 Ho1 Ho1 60.99(3) . 2_767 ?
O61 Ho1 Ho1 88.67(9) . 2_767 ?
O61 Ho1 P63 28.78(10) . . ?
O61 Ho1 C43 142.92(17) . . ?
O72 Ho1 Ho1 79.19(11) . 2_767 ?
O72 Ho1 P63 83.56(11) . . ?
O72 Ho1 O61 80.25(14) . . ?
O72 Ho1 O62 76.29(14) . 2_767 ?
O72 Ho1 O62 85.69(14) . . ?
O72 Ho1 O41 119.98(15) . . ?
O72 Ho1 O42 75.99(15) . . ?
O72 Ho1 O31 119.22(17) . . ?
O72 Ho1 C43 98.18(16) . . ?
O72 Ho1 O1S 150.37(15) . . ?
O62 Ho1 Ho1 33.78(9) . 2_767 ?
O62 Ho1 Ho1 36.38(10) 2_767 2_767 ?
O62 Ho1 P63 96.92(10) 2_767 . ?
O62 Ho1 P63 28.10(9) . . ?
O62 Ho1 O61 56.81(13) . . ?
O62 Ho1 O61 123.01(13) 2_767 . ?
O62 Ho1 O62 70.17(15) 2_767 . ?
O62 Ho1 O41 82.80(14) 2_767 . ?
O62 Ho1 O42 99.76(16) 2_767 . ?
O62 Ho1 C43 160.23(18) . . ?
O62 Ho1 C43 91.81(17) 2_767 . ?
O62 Ho1 O1S 79.53(14) 2_767 . ?
O41 Ho1 Ho1 112.89(10) . 2_767 ?
O41 Ho1 P63 155.26(10) . . ?
O41 Ho1 O61 151.96(14) . . ?
O41 Ho1 O62 137.25(13) . . ?
O41 Ho1 C43 26.84(17) . . ?
O42 Ho1 Ho1 134.12(12) . 2_767 ?
O42 Ho1 P63 149.58(12) . . ?
O42 Ho1 O61 123.58(15) . . ?
O42 Ho1 O62 160.90(15) . . ?
O42 Ho1 O41 53.05(15) . . ?
O42 Ho1 C43 26.21(17) . . ?
O31 Ho1 Ho1 148.99(13) . 2_767 ?
O31 Ho1 P63 94.56(12) . . ?
O31 Ho1 O61 71.87(15) . . ?
O31 Ho1 O62 117.97(15) . . ?
O31 Ho1 O62 161.74(16) . 2_767 ?
O31 Ho1 O41 80.84(16) . . ?
O31 Ho1 O42 76.65(18) . . ?
O31 Ho1 C43 77.08(18) . . ?
O31 Ho1 O1S 87.96(17) . . ?
C43 Ho1 Ho1 127.74(14) . 2_767 ?
C43 Ho1 P63 171.26(14) . . ?
O1S Ho1 Ho1 71.19(11) . 2_767 ?
O1S Ho1 P63 82.62(11) . . ?
O1S Ho1 O61 99.21(13) . . ?
O1S Ho1 O62 70.06(14) . . ?
O1S Ho1 O41 72.97(15) . . ?
O1S Ho1 O42 125.33(15) . . ?
O1S Ho1 C43 99.44(17) . . ?
O60 Cr1 O11 87.19(18) . . ?
O60 Cr1 O2 168.29(19) . . ?
O60 Cr1 O3S 81.35(17) . . ?
O1 Cr1 O60 95.05(18) . . ?
O1 Cr1 O71 92.57(19) . . ?
O1 Cr1 O11 97.32(19) . . ?
O1 Cr1 O2 96.30(19) . . ?
O1 Cr1 O3S 175.10(18) . . ?
O71 Cr1 O60 95.15(18) . . ?
O71 Cr1 O11 169.61(19) . . ?
O71 Cr1 O2 87.22(19) . . ?
O71 Cr1 O3S 84.49(18) . . ?
O11 Cr1 O3S 85.86(19) . . ?
O2 Cr1 O11 88.52(19) . . ?
O2 Cr1 O3S 87.49(18) . . ?
O21 Cr2 O32 83.47(19) . . ?
O1 Cr2 O21 91.47(18) . . ?
O1 Cr2 O32 174.05(19) . . ?
O1 Cr2 O61 96.72(18) . . ?
O1 Cr2 O70 93.42(18) . . ?
O1 Cr2 O51 96.1(2) . . ?
O61 Cr2 O21 91.97(17) . . ?
O61 Cr2 O32 86.60(18) . . ?
O70 Cr2 O21 174.97(19) . . ?
O70 Cr2 O32 91.6(2) . . ?
O70 Cr2 O61 88.66(17) . . ?
O70 Cr2 O51 87.34(19) . . ?
O51 Cr2 O21 90.95(19) . . ?
O51 Cr2 O32 80.9(2) . . ?
O51 Cr2 O61 166.8(2) . . ?
O1 Cr3 O3 96.24(19) . . ?
O1 Cr3 O22 95.71(19) . . ?
O1 Cr3 O12 94.8(2) . . ?
O1 Cr3 O52 96.9(2) . . ?
O1 Cr3 N31S 175.0(8) . . ?
O1 Cr3 N31T 176.7(17) . . ?
O3 Cr3 N31S 86.8(11) . . ?
O3 Cr3 N31T 86.5(15) . . ?
O22 Cr3 O3 168.1(2) . . ?
O22 Cr3 O52 92.5(2) . . ?
O22 Cr3 N31S 81.3(11) . . ?
O22 Cr3 N31T 81.5(15) . . ?
O12 Cr3 O3 91.4(2) . . ?
O12 Cr3 O22 87.7(2) . . ?
O12 Cr3 O52 168.2(2) . . ?
O12 Cr3 N31S 81.1(10) . . ?
O12 Cr3 N31T 87.0(13) . . ?
O52 Cr3 O3 85.9(2) . . ?
O52 Cr3 N31S 87.3(10) . . ?
O52 Cr3 N31T 81.4(13) . . ?
O60 P63 Ho1 132.65(16) . . ?
O60 P63 O61 112.6(2) . . ?
O60 P63 O62 113.8(2) . . ?
O60 P63 C64 108.2(3) . . ?
O61 P63 Ho1 52.78(16) . . ?
O61 P63 C64 109.8(3) . . ?
O62 P63 Ho1 50.21(16) . . ?
O62 P63 O61 102.8(2) . . ?
O62 P63 C64 109.5(3) . . ?
C64 P63 Ho1 119.1(2) . . ?
O71 P73 O72 108.5(2) . . ?
O71 P73 O70 113.5(3) . . ?
O71 P73 C74 106.8(3) . . ?
O72 P73 C74 108.5(3) . . ?
O70 P73 O72 110.8(3) . . ?
O70 P73 C74 108.5(3) . . ?
C23 O21 Cr2 126.7(4) . . ?
P63 O60 Cr1 131.0(3) . . ?
Cr1 O1 Cr2 125.0(2) . . ?
Cr3 O1 Cr1 118.2(2) . . ?
Cr3 O1 Cr2 116.8(2) . . ?
P73 O71 Cr1 140.8(3) . . ?
C33 O32 Cr2 138.1(4) . . ?
C13 O11 Cr1 132.1(5) . . ?
Cr2 O61 Ho1 122.09(18) . . ?
P63 O61 Ho1 98.4(2) . . ?
P63 O61 Cr2 134.2(2) . . ?
P73 O72 Ho1 127.3(2) . . ?
Ho1 O62 Ho1 109.83(15) 2_767 . ?
P63 O62 Ho1 143.5(2) . 2_767 ?
P63 O62 Ho1 101.7(2) . . ?
C3 O2 Cr1 130.1(4) . . ?
C4S O3S Cr1 126.6(4) . . ?
C43 O41 Ho1 92.6(4) . . ?
C3 O3 Cr3 134.1(5) . . ?
P73 O70 Cr2 124.9(3) . . ?
C43 O42 Ho1 95.9(4) . . ?
C53 O51 Cr2 134.8(5) . . ?
C23 O22 Cr3 132.6(4) . . ?
C33 O31 Ho1 141.3(4) . . ?
C13 O12 Cr3 131.1(4) . . ?
C53 O52 Cr3 124.8(5) . . ?
O2 C3 O3 125.2(6) . . ?
O2 C3 C4 117.9(11) . . ?
O2 C3 C4A 118.7(17) . . ?
O3 C3 C4 116.4(11) . . ?
O3 C3 C4A 115.8(17) . . ?
O21 C23 C24 118.7(6) . . ?
O22 C23 O21 125.6(6) . . ?
O22 C23 C24 115.7(6) . . ?
O11 C13 O12 125.3(6) . . ?
O11 C13 C14 118.4(8) . . ?
O11 C13 C14A 116.3(11) . . ?
O12 C13 C14 116.2(7) . . ?
O12 C13 C14A 118.2(10) . . ?
C66 C64 P63 109.8(4) . . ?
C66 C64 C67 109.0(5) . . ?
C67 C64 P63 109.2(4) . . ?
C65 C64 P63 109.9(4) . . ?
C65 C64 C66 109.6(6) . . ?
C65 C64 C67 109.3(5) . . ?
C77 C74 P73 109.0(5) . . ?
C77 C74 C75 110.4(7) . . ?
C76 C74 P73 111.1(5) . . ?
C76 C74 C77 108.6(6) . . ?
C76 C74 C75 110.2(7) . . ?
C75 C74 P73 107.6(5) . . ?
C23 C24 C27 111.9(6) . . ?
C23 C24 C26 108.6(6) . . ?
C23 C24 C25 106.3(7) . . ?
C27 C24 C26 109.4(7) . . ?
C25 C24 C27 109.8(7) . . ?
C25 C24 C26 110.7(8) . . ?
O32 C33 O31 125.7(6) . . ?
O32 C33 C34 117.6(6) . . ?
O31 C33 C34 116.8(6) . . ?
C43 C44 C47 109.2(8) . . ?
C43 C44 C45 110.2(8) . . ?
C43 C44 C46 108.4(8) . . ?
C47 C44 C45 111.4(10) . . ?
C47 C44 C46 108.0(10) . . ?
C45 C44 C46 109.5(10) . . ?
O51 C53 O52 125.5(7) . . ?
O51 C53 C54 111.5(10) . . ?
O51 C53 C54A 119.8(9) . . ?
O52 C53 C54 123.0(10) . . ?
O52 C53 C54A 114.7(9) . . ?
O41 C43 Ho1 60.6(3) . . ?
O41 C43 C44 122.0(7) . . ?
O41 C43 C44A 117.8(12) . . ?
O42 C43 Ho1 57.9(3) . . ?
O42 C43 O41 118.4(5) . . ?
O42 C43 C44 119.6(6) . . ?
O42 C43 C44A 123.7(11) . . ?
C44 C43 Ho1 177.2(6) . . ?
C44A C43 Ho1 177.9(12) . . ?
C4S C5S C6S 109.4(8) . . ?
C7S C5S C4S 115.0(9) . . ?
C7S C5S C6S 109.1(9) . . ?
C3 C4 C5 109(2) . . ?
C3 C4 C7 110.0(18) . . ?
C3 C4 C6 106.6(16) . . ?
C5 C4 C7 107(3) . . ?
C5 C4 C6 111(3) . . ?
C7 C4 C6 113(2) . . ?
O3S C4S C5S 113.3(6) . . ?
C33 C34 C37 111.0(6) . . ?
C35 C34 C37 109.2(7) . . ?
C35 C34 C33 106.8(6) . . ?
C35 C34 C36 110.6(8) . . ?
C36 C34 C37 110.8(8) . . ?
C36 C34 C33 108.4(6) . . ?
C13 C14 C17 111.5(16) . . ?
C16 C14 C13 106.2(14) . . ?
C16 C14 C17 107.5(17) . . ?
C15 C14 C13 109.8(16) . . ?
C15 C14 C16 112.5(18) . . ?
C15 C14 C17 109.4(17) . . ?
C55 C54 C53 114(3) . . ?
C55 C54 C56 112(2) . . ?
C55 C54 C57 112(2) . . ?
C56 C54 C53 102(3) . . ?
C56 C54 C57 112(2) . . ?
C57 C54 C53 105(3) . . ?
C32S N31S Cr3 124(3) . . ?
N31S C32S C33S 108(2) . . ?
N31S C32S C34S 114.6(17) . . ?
C34S C32S C33S 107.1(13) . . ?
C34T C8A C33T 109.2(17) . . ?
N31T C8A C33T 117(3) . . ?
N31T C8A C34T 117(3) . . ?
C8A N31T Cr3 121(3) . . ?
C13 C14A C16A 106(3) . . ?
C13 C14A C17A 103(3) . . ?
C13 C14A C15A 111(3) . . ?
C16A C14A C17A 117(3) . . ?
C15A C14A C16A 111(3) . . ?
C15A C14A C17A 109(3) . . ?
C53 C54A C56A 110(2) . . ?
C53 C54A C57A 105(2) . . ?
C53 C54A C55A 111(2) . . ?
C57A C54A C56A 125(3) . . ?
C55A C54A C56A 102(2) . . ?
C55A C54A C57A 103(3) . . ?
C42T C43T C45T 113.3(18) . . ?
C42T C43T C44T 115(2) . . ?
C44T C43T C45T 108.8(17) . . ?
O41T C42T C43T 115.1(18) . . ?
O21T C22T C23T 108.4(12) . . ?
C22T C23T C25T 106.6(13) . . ?
C24T C23T C22T 111.6(14) . . ?
C24T C23T C25T 110.6(14) . . ?
C1 C2 C9 112.8(13) . . ?
C1 C2 C10 112.8(14) . . ?
C9 C2 C10 110.1(13) . . ?
O4 C9 C2 109.6(12) . . ?
C43 C44A C45A 106.6(18) . . ?
C43 C44A C46A 108.4(19) . . ?
C43 C44A C47A 104.8(17) . . ?
C45A C44A C46A 108(3) . . ?
C45A C44A C47A 119(3) . . ?
C47A C44A C46A 110(2) . . ?
C6A C4A C3 104(3) . . ?
C7A C4A C3 106(3) . . ?
C7A C4A C6A 115(3) . . ?
C5A C4A C3 112(4) . . ?
C5A C4A C6A 109(4) . . ?
C5A C4A C7A 112(4) . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'

_database_code_depnum_ccdc_archive 'CCDC 999509'
