#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:12:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180029 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/23/7032300.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032300
loop_
_publ_author_name
'Zangana, Karzan H.'
'Pineda, Eufemio Moreno'
'Vitorica-Yrezabal, Iñigo J'
'McInnes, Eric J. L.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Linking Cr3 triangles through phosphonates and lanthanides: synthetic,
 structural, magnetic and EPR studies.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13242
_journal_page_last               13249
_journal_paper_doi               10.1039/c4dt01264j
_journal_volume                  43
_journal_year                    2014
_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_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                100.081(3)
_cell_angle_beta                 100.916(3)
_cell_angle_gamma                107.940(3)
_cell_formula_units_Z            1
_cell_length_a                   13.7609(5)
_cell_length_b                   13.9671(5)
_cell_length_c                   23.3521(8)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.6330
_cell_measurement_theta_min      3.1170
_cell_volume                     4059.8(3)
_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)'
_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
;
  1 omega  -19.00   12.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000   60.0000 31

  2 omega  -33.00   -6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000   90.0000 27

  3 omega  -88.00   -5.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000  150.0000 83

  4 omega  -89.00  -60.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000  -90.0000 29

  5 omega  -39.00   -4.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000  -90.0000 35

  6 omega  -81.00  -35.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -77.0000   60.0000 46

  7 omega  -66.00    0.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -37.0000  150.0000 66

  8 omega  -85.00  -43.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000  -90.0000 42

  9 omega  -73.00  -39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866  -57.0000   90.0000 34

 10 omega  -20.00   63.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554  -99.0000   30.0000 83

 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_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_source                   'SuperNova (Mo) X-ray Source'
_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_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
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.163
_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_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0753
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13130
_reflns_number_total             18761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7031804
_cod_data_source_file            c4dt01264j2.cif
_cod_data_source_block           Cr6La2P4
_cod_database_code               7032300
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         Cr6La2P4O52c100h100
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_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
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
