#------------------------------------------------------------------------------
#$Date: 2015-05-21 16:14:42 +0300 (Thu, 21 May 2015) $
#$Revision: 137157 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117203.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_7117203
loop_
_publ_author_name
'Jiangwei Zhang'
'Zhenhua Liu'
'Yichao Huang'
'Jin zhang'
'Jian Hao'
'Yongge Wei'
_publ_section_title
;
 Unprecedented chi isomers of single-side triol-functionalized Anderson
 polyoxometalates and their proton-controlled isomer transformation
;
_journal_name_full               Chem.Commun.
_journal_page_first              9097
_journal_paper_doi               10.1039/C5cc02947C
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C6 H15 Cr Mo6 O24, Br, 5(C3 H7 N O), 3(C16 H36 N)'
_chemical_formula_sum            'C69 H158 Br Cr Mo6 N8 O29'
_chemical_formula_weight         2271.59
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-24
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                119.221(4)
_cell_angle_beta                 103.752(3)
_cell_angle_gamma                96.589(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2494(4)
_cell_length_b                   14.7378(6)
_cell_length_c                   14.8892(6)
_cell_measurement_reflns_used    13821
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.2247
_cell_measurement_theta_min      3.0473
_cell_volume                     2371.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -81.00  -53.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -      -15.8208  150.0000  -71.0000 28

  2 omega  -49.00  -23.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -      -15.8208  -37.0000  -60.0000 26

  3 omega   -7.00   26.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333   77.0000  -60.0000 33

  4 omega  -51.00   46.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333  -37.0000  -90.0000 97

  5 omega   -6.00   85.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333   77.0000 -180.0000 91

  6 omega   -2.00   25.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333  -37.0000  120.0000 27

  7 omega  -49.00   51.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333  -77.0000   60.0000 100

  8 omega    0.00   40.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -      -15.8208 -122.0000   53.0000 40

  9 omega    4.00   43.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771  -37.0000   60.0000 39

 10 omega   -4.00   76.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771 -122.0000 -126.0000 80

 11 omega  -45.00  -19.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771  -37.0000   60.0000 26

 12 omega   -3.00   81.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771   37.0000    0.0000 84

 13 omega    1.00   93.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771   37.0000   90.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0038347000
_diffrn_orient_matrix_UB_12      0.0310319000
_diffrn_orient_matrix_UB_13      -0.0243188000
_diffrn_orient_matrix_UB_21      -0.0567453000
_diffrn_orient_matrix_UB_22      -0.0221169000
_diffrn_orient_matrix_UB_23      -0.0228863000
_diffrn_orient_matrix_UB_31      -0.0057215000
_diffrn_orient_matrix_UB_32      0.0426820000
_diffrn_orient_matrix_UB_33      0.0473620000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32552
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1167
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         18431
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                17114
_reflns_number_total             18431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02947c2.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        2371.54(16)
_cod_database_code               7117203
_audit_block_doi                 10.5517/cc146zht
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.013) H6(0.014) H4(0.012) H5(0.012) H5A(0.026) H5B(0.026)
 H3A(0.021) H3B(0.021) H2A(0.015) H2B(0.015) H1A(0.016) H1B(0.016) H6A(0.048)
 H6B(0.048) H6C(0.048) H64(0.027) H66A(0.036) H66B(0.036) H66C(0.036)
 H65A(0.059) H65B(0.059) H65C(0.059) H67(0.028) H68A(0.037) H68B(0.037)
 H68C(0.037) H69A(0.047) H69B(0.047) H69C(0.047) H61(0.036) H62A(0.059)
 H62B(0.059) H62C(0.059) H63A(0.064) H63B(0.064) H63C(0.064) H55(0.037)
 H56A(0.051) H56B(0.051) H56C(0.051) H57A(0.079) H57B(0.079) H57C(0.079)
 H60(0.037) H58A(0.049) H58B(0.049) H58C(0.049) H59A(0.07) H59B(0.07)
 H59C(0.07) H7A(0.019) H7B(0.019) H8A(0.019) H8B(0.019) H9A(0.023) H9B(0.023)
 H10A(0.041) H10B(0.041) H10C(0.041) H11A(0.02) H11B(0.02) H12A(0.032)
 H12B(0.032) H13A(0.03) H13B(0.03) H14A(0.053) H14B(0.053) H14C(0.053)
 H15A(0.019) H15B(0.019) H16A(0.025) H16B(0.025) H17A(0.03) H17B(0.03)
 H18A(0.044) H18B(0.044) H18C(0.044) H19A(0.023) H19B(0.023) H20A(0.042)
 H20B(0.042) H21A(0.041) H21B(0.041) H22A(0.056) H22B(0.056) H22C(0.056)
 H39A(0.022) H39B(0.022) H40A(0.021) H40B(0.021) H41A(0.025) H41B(0.025)
 H42A(0.035) H42B(0.035) H42C(0.035) H43A(0.023) H43B(0.023) H44A(0.035)
 H44B(0.035) H45A(0.037) H45B(0.037) H46A(0.059) H46B(0.059) H46C(0.059)
 H47A(0.021) H47B(0.021) H48A(0.026) H48B(0.026) H49A(0.03) H49B(0.03)
 H50A(0.044) H50B(0.044) H50C(0.044) H51A(0.023) H51B(0.023) H52A(0.03)
 H52B(0.03) H53A(0.037) H53B(0.037) H54A(0.066) H54B(0.066) H54C(0.066)
 H35A(0.021) H35B(0.021) H36A(0.023) H36B(0.023) H37A(0.025) H37B(0.025)
 H38A(0.042) H38B(0.042) H38C(0.042) H23A(0.018) H23B(0.018) H24A(0.021)
 H24B(0.021) H25A(0.048) H25B(0.048) H26A(0.103) H26B(0.103) H26C(0.103)
 H31A(0.018) H31B(0.018) H32A(0.022) H32B(0.022) H33A(0.025) H33B(0.025)
 H34A(0.045) H34B(0.045) H34C(0.045) H27A(0.019) H27B(0.019) H28A(0.02)
 H28B(0.02) H29A(0.025) H29B(0.025) H30A(0.041) H30B(0.041) H30C(0.041)
 Fixed X: H2(0.0065) H6(0.344) H4(0.331) H5(0.3339) H5A(-0.203) H5B(-0.1943)
 H3A(-0.0301) H3B(-0.0284) H2A(-0.0467) H2B(-0.0512) H1A(-0.0543) H1B(-0.0487)
 H6A(-0.2233) H6B(-0.3043) H6C(-0.1986) H64(0.545) H66A(0.5333) H66B(0.5961)
 H66C(0.4718) H65A(0.5023) H65B(0.6194) H65C(0.6012) H67(-0.1511) H68A(-0.2853)
 H68B(-0.1734) H68C(-0.1788) H69A(-0.1947) H69B(-0.3114) H69C(-0.2257)
 H61(0.6024) H62A(0.5512) H62B(0.4507) H62C(0.5646) H63A(0.5413) H63B(0.5452)
 H63C(0.4379) H55(0.6553) H56A(0.4757) H56B(0.4394) H56C(0.4829) H57A(0.5762)
 H57B(0.6123) H57C(0.6968) H60(0.6703) H58A(0.4976) H58B(0.4245) H58C(0.5293)
 H59A(0.4496) H59B(0.5138) H59C(0.5687) H7A(-0.1448) H7B(-0.0411) H8A(-0.046)
 H8B(-0.1528) H9A(-0.1343) H9B(-0.2412) H10A(-0.249) H10B(-0.2464) H10C(-
 0.1414) H11A(0.0961) H11B(0.1294) H12A(0.1869) H12B(0.1697) H13A(0.318)
 H13B(0.2974) H14A(0.4521) H14B(0.3643) H14C(0.3884) H15A(-0.0055) H15B(-
 0.0554) H16A(-0.2168) H16B(-0.1665) H17A(-0.216) H17B(-0.1493) H18A(-0.3657)
 H18B(-0.2992) H18C(-0.3271) H19A(-0.0745) H19B(0.0348) H20A(0.0166)
 H20B(0.1276) H21A(0.0783) H21B(-0.0056) H22A(0.2171) H22B(0.1318) H22C(0.1509)
 H39A(0.1811) H39B(0.2151) H40A(0.1298) H40B(0.1508) H41A(-0.003) H41B(0.0226)
 H42A(-0.133) H42B(-0.0764) H42C(-0.0428) H43A(0.3336) H43B(0.4469)
 H44A(0.3305) H44B(0.4421) H45A(0.4121) H45B(0.5234) H46A(0.5157) H46B(0.4172)
 H46C(0.5313) H47A(0.397) H47B(0.2893) H48A(0.1881) H48B(0.2937) H49A(0.2282)
 H49B(0.2563) H50A(0.4154) H50B(0.4363) H50C(0.3891) H51A(0.3864) H51B(0.3472)
 H52A(0.5422) H52B(0.5032) H53A(0.564) H53B(0.506) H54A(0.6932) H54B(0.7094)
 H54C(0.652) H35A(0.1206) H35B(0.1202) H36A(0.1649) H36B(0.1652) H37A(0.3421)
 H37B(0.308) H38A(0.2941) H38B(0.4113) H38C(0.3303) H23A(-0.0055) H23B(-0.017)
 H24A(-0.2056) H24B(-0.1858) H25A(-0.1605) H25B(-0.1331) H26A(-0.3021) H26B(-
 0.316) H26C(-0.3432) H31A(-0.0054) H31B(-0.1219) H32A(0.0501) H32B(-0.0704)
 H33A(0.0031) H33B(-0.1202) H34A(-0.1021) H34B(-0.0539) H34C(0.0233) H27A(-
 0.1537) H27B(-0.0498) H28A(-0.1254) H28B(-0.0132) H29A(-0.1358) H29B(-0.1024)
 H30A(-0.3002) H30B(-0.2664) H30C(-0.2864)
 Fixed Y: H2(0.8271) H6(0.714) H4(0.8171) H5(0.9272) H5A(0.6001) H5B(0.5439)
 H3A(0.4346) H3B(0.4966) H2A(0.685) H2B(0.7437) H1A(0.6443) H1B(0.5241)
 H6A(0.3891) H6B(0.4431) H6C(0.4375) H64(0.6523) H66A(0.8053) H66B(0.8349)
 H66C(0.7777) H65A(0.6059) H65B(0.6827) H65C(0.5697) H67(0.9362) H68A(0.8724)
 H68B(0.9517) H68C(0.8381) H69A(1.0973) H69B(1.0268) H69C(1.0639) H61(0.4286)
 H62A(0.6222) H62B(0.6273) H62C(0.7051) H63A(0.5097) H63B(0.6317) H63C(0.5416)
 H55(0.9533) H56A(0.9848) H56B(0.8592) H56C(0.9355) H57A(0.8238) H57B(0.9468)
 H57C(0.8903) H60(1.28) H58A(1.1122) H58B(1.158) H58C(1.2356) H59A(1.0377)
 H59B(0.9851) H59C(1.0372) H7A(0.7632) H7B(0.7886) H8A(0.6045) H8B(0.5803)
 H9A(0.6701) H9B(0.6409) H10A(0.5032) H10B(0.455) H10C(0.4854) H11A(0.6798)
 H11B(0.8) H12A(0.8511) H12B(0.7278) H13A(0.8473) H13B(0.7224) H14A(0.8108)
 H14B(0.7534) H14C(0.8782) H15A(0.7011) H15B(0.6126) H16A(0.6681) H16B(0.7523)
 H17A(0.5249) H17B(0.603) H18A(0.5875) H18B(0.6712) H18C(0.5471) H19A(0.884)
 H19B(0.8881) H20A(0.9641) H20B(0.9622) H21A(1.1334) H21B(1.0748) H22A(1.1079)
 H22B(1.0542) H22C(1.1767) H39A(1.1869) H39B(1.153) H40A(1.331) H40B(1.2813)
 H41A(1.1745) H41B(1.1168) H42A(1.1675) H42B(1.2872) H42C(1.2395) H43A(1.3632)
 H43B(1.3783) H44A(1.1881) H44B(1.1996) H45A(1.3262) H45B(1.341) H46A(1.1589)
 H46B(1.1627) H46C(1.2419) H47A(1.4292) H47B(1.4316) H48A(1.3325) H48B(1.3197)
 H49A(1.4631) H49B(1.5251) H50A(1.474) H50B(1.5523) H50C(1.5858) H51A(1.1585)
 H51B(1.196) H52A(1.3066) H52B(1.341) H53A(1.1491) H53B(1.1659) H54A(1.2075)
 H54B(1.2986) H54C(1.3096) H35A(1.2061) H35B(1.1785) H36A(1.3923) H36B(1.3643)
 H37A(1.4154) H37B(1.3039) H38A(1.2143) H38B(1.2894) H38C(1.3263) H23A(1.3175)
 H23B(1.1969) H24A(1.1626) H24B(1.2885) H25A(1.1577) H25B(1.2839) H26A(1.208)
 H26B(1.2744) H26C(1.1481) H31A(1.3766) H31B(1.2998) H32A(1.2951) H32B(1.2268)
 H33A(1.4569) H33B(1.3956) H34A(1.3168) H34B(1.442) H34C(1.3674) H27A(1.1121)
 H27B(1.0921) H28A(1.03) H28B(1.0198) H29A(0.8534) H29B(0.9014) H30A(0.8944)
 H30B(0.9504) H30C(0.8251)
 Fixed Z: H2(0.8333) H6(0.7539) H4(0.964) H5(0.8491) H5A(0.5901) H5B(0.4735)
 H3A(0.5057) H3B(0.4454) H2A(0.5328) H2B(0.6517) H1A(0.7484) H1B(0.6909)
 H6A(0.4529) H6B(0.509) H6C(0.5784) H64(0.4675) H66A(0.6061) H66B(0.7244)
 H66C(0.6713) H65A(0.679) H65B(0.7506) H65C(0.6458) H67(0.8109) H68A(0.9797)
 H68B(1.0671) H68C(0.9701) H69A(1.027) H69B(0.945) H69C(0.9045) H61(0.8908)
 H62A(1.108) H62B(1.0316) H62C(1.0717) H63A(0.8027) H63B(0.8752) H63C(0.8279)
 H55(1.1526) H56A(1.2638) H56B(1.1817) H56C(1.1461) H57A(1.3008) H57B(1.3929)
 H57C(1.3455) H60(0.9264) H58A(0.9267) H58B(0.8689) H58C(0.9697) H59A(0.6888)
 H59B(0.7445) H59C(0.692) H7A(0.1283) H7B(0.1026) H8A(0.0151) H8B(0.0376) H9A(-
 0.0898) H9B(-0.0701) H10A(-0.2436) H10B(-0.1698) H10C(-0.1917) H11A(0.1675)
 H11B(0.2001) H12A(0.3888) H12B(0.3459) H13A(0.3088) H13B(0.2574) H14A(0.4099)
 H14B(0.4338) H14C(0.483) H15A(0.3247) H15B(0.1998) H16A(0.1948) H16B(0.3215)
 H17A(0.2196) H17B(0.3444) H18A(0.2471) H18B(0.371) H18C(0.3259) H19A(0.3168)
 H19B(0.3897) H20A(0.2476) H20B(0.3131) H21A(0.3987) H21B(0.425) H22A(0.5057)
 H22B(0.5349) H22C(0.5743) H39A(1.1755) H39B(1.2602) H40A(1.3067) H40B(1.3796)
 H41A(1.1669) H41B(1.231) H42A(1.2492) H42B(1.2916) H42C(1.3645) H43A(1.4583)
 H43B(1.4453) H44A(1.4176) H44B(1.3995) H45A(1.602) H45B(1.5846) H46A(1.5414)
 H46B(1.5829) H46C(1.6641) H47A(1.319) H47B(1.345) H48A(1.1587) H48B(1.1286)
 H49A(1.1204) H49B(1.2475) H50A(1.1503) H50B(1.2753) H50C(1.1924) H51A(1.2335)
 H51B(1.1526) H52A(1.3324) H52B(1.2483) H53A(1.2007) H53B(1.1073) H54A(1.1462)
 H54B(1.2664) H54C(1.1685) H35A(0.8542) H35B(0.7383) H36A(0.9184) H36B(0.8023)
 H37A(0.9357) H37B(0.9244) H38A(0.7391) H38B(0.814) H38C(0.7518) H23A(0.7065)
 H23B(0.6208) H24A(0.6109) H24B(0.671) H25A(0.467) H25B(0.528) H26A(0.3923)
 H26B(0.5067) H26C(0.4449) H31A(0.885) H31B(0.8349) H32A(0.9853) H32B(0.9403)
 H33A(1.0765) H33B(1.0215) H34A(1.1252) H34B(1.2057) H34C(1.1744) H27A(0.7292)
 H27B(0.7841) H28A(0.5627) H28B(0.616) H29A(0.5285) H29B(0.6544) H30A(0.525)
 H30B(0.6523) H30C(0.5779)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.19666(3) 0.51774(2) 0.68284(3) 0.01181(8) Uani 1 1 d . . .
Mo2 Mo 0.17021(3) 0.64289(2) 0.92907(3) 0.01136(8) Uani 1 1 d . . .
Mo3 Mo 0.16007(2) 0.89914(2) 1.04582(2) 0.01087(8) Uani 1 1 d . . .
Mo4 Mo 0.16513(3) 1.02736(2) 0.91460(3) 0.01190(8) Uani 1 1 d . . .
Mo5 Mo 0.17505(3) 0.90284(2) 0.66176(2) 0.01161(8) Uani 1 1 d . . .
Mo6 Mo 0.20066(3) 0.65386(2) 0.54588(3) 0.01203(8) Uani 1 1 d . . .
Cr1 Cr 0.17416(6) 0.76991(6) 0.79299(6) 0.00702(10) Uani 1 1 d . . .
O13 O 0.2959(2) 0.4712(2) 0.6353(2) 0.0193(7) Uani 1 1 d . . .
O14 O 0.0968(3) 0.4059(2) 0.6377(2) 0.0188(7) Uani 1 1 d . . .
O16 O 0.0704(2) 0.5298(2) 0.8813(2) 0.0174(7) Uani 1 1 d . . .
O15 O 0.2583(2) 0.6658(2) 1.0457(2) 0.0197(7) Uani 1 1 d . . .
O17 O 0.2497(2) 0.9305(2) 1.1662(2) 0.0176(7) Uani 1 1 d . . .
O18 O 0.0542(2) 0.9460(2) 1.0783(2) 0.0178(7) Uani 1 1 d . . .
O20 O 0.0624(2) 1.0770(2) 0.9535(2) 0.0189(7) Uani 1 1 d . . .
O19 O 0.2617(2) 1.1362(2) 0.9482(2) 0.0180(7) Uani 1 1 d . . .
O21 O 0.2618(2) 1.0143(2) 0.6895(2) 0.0184(7) Uani 1 1 d . . .
O22 O 0.0772(2) 0.8589(2) 0.5400(2) 0.0171(7) Uani 1 1 d . . .
O24 O 0.1035(3) 0.6167(2) 0.4272(2) 0.0194(7) Uani 1 1 d . . .
O23 O 0.3009(2) 0.5973(2) 0.5106(2) 0.0184(7) Uani 1 1 d . . .
O7 O 0.2554(2) 0.5776(2) 0.8321(2) 0.0135(7) Uani 1 1 d . . .
O8 O 0.0922(2) 0.7468(2) 0.9818(2) 0.0147(7) Uani 1 1 d . . .
O9 O 0.2340(2) 1.0080(2) 1.0299(2) 0.0143(7) Uani 1 1 d . . .
O10 O 0.0965(2) 0.9648(2) 0.7582(2) 0.0143(7) Uani 1 1 d . . .
O11 O 0.2624(2) 0.8003(2) 0.6094(2) 0.0115(6) Uani 1 1 d . . .
O12 O 0.1139(2) 0.5329(2) 0.5545(2) 0.0121(6) Uani 1 1 d . . .
O3 O 0.0969(2) 0.7405(2) 0.6474(2) 0.0112(6) Uani 1 1 d . . .
O1 O 0.0938(2) 0.6301(2) 0.7590(2) 0.0090(6) Uani 1 1 d . . .
O2 O 0.0852(2) 0.8550(2) 0.8679(2) 0.0109(7) Uani 1 1 d . . .
H2 H 0.0065 0.8271 0.8333 0.013 Uiso 1 1 calc R . .
O6 O 0.2657(2) 0.6834(2) 0.7168(2) 0.0115(7) Uani 1 1 d . . .
H6 H 0.3440 0.7140 0.7539 0.014 Uiso 1 1 calc R . .
O4 O 0.2519(2) 0.7932(2) 0.9368(2) 0.0101(6) Uani 1 1 d . . .
H4 H 0.3310 0.8171 0.9640 0.012 Uiso 1 1 calc R . .
O5 O 0.2549(2) 0.9069(2) 0.8195(2) 0.0103(6) Uani 1 1 d . . .
H5 H 0.3339 0.9272 0.8491 0.012 Uiso 1 1 calc R . .
C5 C -0.1748(3) 0.5456(3) 0.5414(3) 0.0216(9) Uani 1 1 d . A 1
H5A H -0.2030 0.6001 0.5901 0.026 Uiso 1 1 calc R A 1
H5B H -0.1943 0.5439 0.4735 0.026 Uiso 1 1 calc R A 1
C3 C -0.0032(3) 0.5043(3) 0.5161(3) 0.0171(9) Uani 1 1 d . A .
H3A H -0.0301 0.4346 0.5057 0.021 Uiso 1 1 calc R . .
H3B H -0.0284 0.4966 0.4454 0.021 Uiso 1 1 calc R . .
C2 C -0.0186(3) 0.6940(3) 0.6038(3) 0.0127(8) Uani 1 1 d . A .
H2A H -0.0467 0.6850 0.5328 0.015 Uiso 1 1 calc R . .
H2B H -0.0512 0.7437 0.6517 0.015 Uiso 1 1 calc R . .
C1 C -0.0205(3) 0.5941(3) 0.7026(3) 0.0137(8) Uani 1 1 d . A .
H1A H -0.0543 0.6443 0.7484 0.016 Uiso 1 1 calc R . .
H1B H -0.0487 0.5241 0.6909 0.016 Uiso 1 1 calc R . .
C4 C -0.0514(3) 0.5851(3) 0.5919(3) 0.0148(8) Uani 1 1 d . . .
C6 C -0.2295(8) 0.4461(7) 0.5187(7) 0.032(3) Uani 0.498(13) 1 d PU A 1
H6A H -0.2233 0.3891 0.4529 0.048 Uiso 0.498(13) 1 calc PR A 1
H6B H -0.3043 0.4431 0.5090 0.048 Uiso 0.498(13) 1 calc PR A 1
H6C H -0.1986 0.4375 0.5784 0.048 Uiso 0.498(13) 1 calc PR A 1
Br1 Br 0.48205(3) 0.86708(4) 0.91688(3) 0.02290(10) Uani 1 1 d . . .
O25 O 0.5684(3) 0.5298(2) 0.4611(2) 0.0310(8) Uani 1 1 d . . .
N7 N 0.5610(3) 0.6785(3) 0.6122(3) 0.0223(9) Uani 1 1 d . . .
C64 C 0.5573(3) 0.6201(3) 0.5079(3) 0.0227(10) Uani 1 1 d . . .
H64 H 0.5450 0.6523 0.4675 0.027 Uiso 1 1 calc R . .
C66 C 0.5387(4) 0.7829(3) 0.6573(3) 0.0241(10) Uani 1 1 d . . .
H66A H 0.5333 0.8053 0.6061 0.036 Uiso 1 1 calc R . .
H66B H 0.5961 0.8349 0.7244 0.036 Uiso 1 1 calc R . .
H66C H 0.4718 0.7777 0.6713 0.036 Uiso 1 1 calc R . .
C65 C 0.5719(5) 0.6301(4) 0.6774(4) 0.0392(14) Uani 1 1 d . . .
H65A H 0.5023 0.6059 0.6790 0.059 Uiso 1 1 calc R . .
H65B H 0.6194 0.6827 0.7506 0.059 Uiso 1 1 calc R . .
H65C H 0.6012 0.5697 0.6458 0.059 Uiso 1 1 calc R . .
O26 O -0.1288(2) 0.8170(2) 0.8170(2) 0.0268(7) Uani 1 1 d . . .
N8 N -0.2016(3) 0.9436(3) 0.9255(3) 0.0201(8) Uani 1 1 d . . .
C67 C -0.1590(3) 0.9004(4) 0.8469(3) 0.0229(10) Uani 1 1 d . . .
H67 H -0.1511 0.9362 0.8109 0.028 Uiso 1 1 calc R . .
C68 C -0.2106(4) 0.8975(4) 0.9912(4) 0.0247(11) Uani 1 1 d . . .
H68A H -0.2853 0.8724 0.9797 0.037 Uiso 1 1 calc R . .
H68B H -0.1734 0.9517 1.0671 0.037 Uiso 1 1 calc R . .
H68C H -0.1788 0.8381 0.9701 0.037 Uiso 1 1 calc R . .
C69 C -0.2363(4) 1.0412(3) 0.9528(4) 0.0316(11) Uani 1 1 d . . .
H69A H -0.1947 1.0973 1.0270 0.047 Uiso 1 1 calc R . .
H69B H -0.3114 1.0268 0.9450 0.047 Uiso 1 1 calc R . .
H69C H -0.2257 1.0639 0.9045 0.047 Uiso 1 1 calc R . .
O27 O 0.6243(3) 0.4665(3) 1.0313(3) 0.0428(9) Uani 1 1 d . . .
N6 N 0.5478(3) 0.5546(3) 0.9543(3) 0.0243(8) Uani 1 1 d . . .
C61 C 0.5935(4) 0.4781(4) 0.9557(4) 0.0300(11) Uani 1 1 d . . .
H61 H 0.6024 0.4286 0.8908 0.036 Uiso 1 1 calc R . .
C62 C 0.5268(5) 0.6340(4) 1.0494(4) 0.0395(13) Uani 1 1 d . . .
H62A H 0.5512 0.6222 1.1080 0.059 Uiso 1 1 calc R . .
H62B H 0.4507 0.6273 1.0316 0.059 Uiso 1 1 calc R . .
H62C H 0.5646 0.7051 1.0717 0.059 Uiso 1 1 calc R . .
C63 C 0.5153(4) 0.5599(5) 0.8567(4) 0.0427(13) Uani 1 1 d . . .
H63A H 0.5413 0.5097 0.8027 0.064 Uiso 1 1 calc R . .
H63B H 0.5452 0.6317 0.8752 0.064 Uiso 1 1 calc R . .
H63C H 0.4379 0.5416 0.8279 0.064 Uiso 1 1 calc R . .
O28 O 0.7683(3) 0.9321(3) 1.2342(3) 0.0456(10) Uani 1 1 d . . .
N4 N 0.5989(3) 0.9203(3) 1.2463(3) 0.0284(9) Uani 1 1 d . . .
C55 C 0.6749(4) 0.9368(4) 1.2061(4) 0.0310(11) Uani 1 1 d . . .
H55 H 0.6553 0.9533 1.1526 0.037 Uiso 1 1 calc R . .
C56 C 0.4901(4) 0.9254(4) 1.2061(4) 0.0337(12) Uani 1 1 d . . .
H56A H 0.4757 0.9848 1.2638 0.051 Uiso 1 1 calc R . .
H56B H 0.4394 0.8592 1.1817 0.051 Uiso 1 1 calc R . .
H56C H 0.4829 0.9355 1.1461 0.051 Uiso 1 1 calc R . .
C57 C 0.6231(5) 0.8930(5) 1.3282(5) 0.0524(15) Uani 1 1 d . . .
H57A H 0.5762 0.8238 1.3008 0.079 Uiso 1 1 calc R . .
H57B H 0.6123 0.9468 1.3929 0.079 Uiso 1 1 calc R . .
H57C H 0.6968 0.8903 1.3455 0.079 Uiso 1 1 calc R . .
O29 O 0.7074(3) 1.2009(3) 0.8044(3) 0.0504(10) Uani 1 1 d . . .
N9 N 0.5584(3) 1.1446(3) 0.8337(3) 0.0248(9) Uani 1 1 d . . .
C60 C 0.6491(4) 1.2145(4) 0.8597(4) 0.0307(11) Uani 1 1 d . . .
H60 H 0.6703 1.2800 0.9264 0.037 Uiso 1 1 calc R . .
C58 C 0.4974(4) 1.1642(4) 0.9057(4) 0.0329(11) Uani 1 1 d . . .
H58A H 0.4976 1.1122 0.9267 0.049 Uiso 1 1 calc R . .
H58B H 0.4245 1.1580 0.8689 0.049 Uiso 1 1 calc R . .
H58C H 0.5293 1.2356 0.9697 0.049 Uiso 1 1 calc R . .
C59 C 0.5194(4) 1.0427(4) 0.7313(5) 0.0470(16) Uani 1 1 d . . .
H59A H 0.4496 1.0377 0.6888 0.070 Uiso 1 1 calc R . .
H59B H 0.5138 0.9851 0.7445 0.070 Uiso 1 1 calc R . .
H59C H 0.5687 1.0372 0.6920 0.070 Uiso 1 1 calc R . .
N1 N -0.0090(3) 0.7638(2) 0.2292(3) 0.0139(7) Uani 1 1 d . . .
C7 C -0.0792(3) 0.7423(3) 0.1199(3) 0.0161(8) Uani 1 1 d . . .
H7A H -0.1448 0.7632 0.1283 0.019 Uiso 1 1 calc R . .
H7B H -0.0411 0.7886 0.1026 0.019 Uiso 1 1 calc R . .
C8 C -0.1104(3) 0.6276(3) 0.0241(3) 0.0162(9) Uani 1 1 d . . .
H8A H -0.0460 0.6045 0.0151 0.019 Uiso 1 1 calc R . .
H8B H -0.1528 0.5803 0.0376 0.019 Uiso 1 1 calc R . .
C9 C -0.1757(3) 0.6199(3) -0.0789(3) 0.0189(9) Uani 1 1 d . . .
H9A H -0.1343 0.6701 -0.0898 0.023 Uiso 1 1 calc R . .
H9B H -0.2412 0.6409 -0.0701 0.023 Uiso 1 1 calc R . .
C10 C -0.2060(4) 0.5051(3) -0.1806(4) 0.0273(11) Uani 1 1 d . . .
H10A H -0.2490 0.5032 -0.2436 0.041 Uiso 1 1 calc R . .
H10B H -0.2464 0.4550 -0.1698 0.041 Uiso 1 1 calc R . .
H10C H -0.1414 0.4854 -0.1917 0.041 Uiso 1 1 calc R . .
C11 C 0.1031(3) 0.7537(3) 0.2234(3) 0.0169(9) Uani 1 1 d . . .
H11A H 0.0961 0.6798 0.1675 0.020 Uiso 1 1 calc R . .
H11B H 0.1294 0.8000 0.2001 0.020 Uiso 1 1 calc R . .
C12 C 0.1876(4) 0.7823(4) 0.3293(3) 0.0263(11) Uani 1 1 d . . .
H12A H 0.1869 0.8511 0.3888 0.032 Uiso 1 1 calc R . .
H12B H 0.1697 0.7278 0.3459 0.032 Uiso 1 1 calc R . .
C13 C 0.2986(4) 0.7894(4) 0.3205(4) 0.0252(10) Uani 1 1 d . . .
H13A H 0.3180 0.8473 0.3088 0.030 Uiso 1 1 calc R . .
H13B H 0.2974 0.7224 0.2574 0.030 Uiso 1 1 calc R . .
C14 C 0.3836(4) 0.8098(4) 0.4209(4) 0.0355(12) Uani 1 1 d . . .
H14A H 0.4521 0.8108 0.4099 0.053 Uiso 1 1 calc R . .
H14B H 0.3643 0.7534 0.4338 0.053 Uiso 1 1 calc R . .
H14C H 0.3884 0.8782 0.4830 0.053 Uiso 1 1 calc R . .
C15 C -0.0542(3) 0.6844(3) 0.2554(3) 0.0158(8) Uani 1 1 d . . .
H15A H -0.0055 0.7011 0.3247 0.019 Uiso 1 1 calc R . .
H15B H -0.0554 0.6126 0.1998 0.019 Uiso 1 1 calc R . .
C16 C -0.1672(3) 0.6824(3) 0.2626(3) 0.0212(9) Uani 1 1 d . . .
H16A H -0.2168 0.6681 0.1948 0.025 Uiso 1 1 calc R . .
H16B H -0.1665 0.7523 0.3215 0.025 Uiso 1 1 calc R . .
C17 C -0.2051(3) 0.5953(4) 0.2836(4) 0.0248(10) Uani 1 1 d . . .
H17A H -0.2160 0.5249 0.2196 0.030 Uiso 1 1 calc R . .
H17B H -0.1493 0.6030 0.3444 0.030 Uiso 1 1 calc R . .
C18 C -0.3087(4) 0.6008(4) 0.3092(4) 0.0295(11) Uani 1 1 d . . .
H18A H -0.3657 0.5875 0.2471 0.044 Uiso 1 1 calc R . .
H18B H -0.2992 0.6712 0.3710 0.044 Uiso 1 1 calc R . .
H18C H -0.3271 0.5471 0.3259 0.044 Uiso 1 1 calc R . .
C19 C -0.0018(3) 0.8782(3) 0.3196(3) 0.0190(9) Uani 1 1 d . . .
H19A H -0.0745 0.8840 0.3168 0.023 Uiso 1 1 calc R . .
H19B H 0.0348 0.8881 0.3897 0.023 Uiso 1 1 calc R . .
C20 C 0.0558(4) 0.9685(3) 0.3141(4) 0.0348(12) Uani 1 1 d . . .
H20A H 0.0166 0.9641 0.2476 0.042 Uiso 1 1 calc R . .
H20B H 0.1276 0.9622 0.3131 0.042 Uiso 1 1 calc R . .
C21 C 0.0636(4) 1.0772(4) 0.4139(4) 0.0342(13) Uani 1 1 d . . .
H21A H 0.0783 1.1334 0.3987 0.041 Uiso 1 1 calc R . .
H21B H -0.0056 1.0748 0.4250 0.041 Uiso 1 1 calc R . .
C22 C 0.1483(4) 1.1066(4) 0.5162(4) 0.0376(13) Uani 1 1 d . . .
H22A H 0.2171 1.1079 0.5057 0.056 Uiso 1 1 calc R . .
H22B H 0.1318 1.0542 0.5349 0.056 Uiso 1 1 calc R . .
H22C H 0.1509 1.1767 0.5743 0.056 Uiso 1 1 calc R . .
N3 N 0.3246(3) 1.2880(3) 1.2987(3) 0.0165(7) Uani 1 1 d . . .
C39 C 0.2100(3) 1.2144(3) 1.2531(3) 0.0180(9) Uani 1 1 d . . .
H39A H 0.1811 1.1869 1.1755 0.022 Uiso 1 1 calc R . .
H39B H 0.2151 1.1530 1.2602 0.022 Uiso 1 1 calc R . .
C40 C 0.1302(3) 1.2644(3) 1.3050(3) 0.0178(9) Uani 1 1 d . . .
H40A H 0.1298 1.3310 1.3067 0.021 Uiso 1 1 calc R . .
H40B H 0.1508 1.2813 1.3796 0.021 Uiso 1 1 calc R . .
C41 C 0.0190(3) 1.1857(3) 1.2393(3) 0.0208(9) Uani 1 1 d . . .
H41A H -0.0030 1.1745 1.1669 0.025 Uiso 1 1 calc R . .
H41B H 0.0226 1.1168 1.2310 0.025 Uiso 1 1 calc R . .
C42 C -0.0662(3) 1.2235(3) 1.2909(3) 0.0236(10) Uani 1 1 d . . .
H42A H -0.1330 1.1675 1.2492 0.035 Uiso 1 1 calc R . .
H42B H -0.0764 1.2872 1.2916 0.035 Uiso 1 1 calc R . .
H42C H -0.0428 1.2395 1.3645 0.035 Uiso 1 1 calc R . .
C43 C 0.3783(3) 1.3260(3) 1.4175(3) 0.0195(9) Uani 1 1 d . . .
H43A H 0.3336 1.3632 1.4583 0.023 Uiso 1 1 calc R . .
H43B H 0.4469 1.3783 1.4453 0.023 Uiso 1 1 calc R . .
C44 C 0.3987(4) 1.2389(4) 1.4408(3) 0.0289(10) Uani 1 1 d . . .
H44A H 0.3305 1.1881 1.4176 0.035 Uiso 1 1 calc R . .
H44B H 0.4421 1.1996 1.3995 0.035 Uiso 1 1 calc R . .
C45 C 0.4567(4) 1.2883(4) 1.5615(3) 0.0307(11) Uani 1 1 d . . .
H45A H 0.4121 1.3262 1.6020 0.037 Uiso 1 1 calc R . .
H45B H 0.5234 1.3410 1.5846 0.037 Uiso 1 1 calc R . .
C46 C 0.4826(4) 1.2052(4) 1.5901(4) 0.0392(13) Uani 1 1 d . . .
H46A H 0.5157 1.1589 1.5414 0.059 Uiso 1 1 calc R . .
H46B H 0.4172 1.1627 1.5829 0.059 Uiso 1 1 calc R . .
H46C H 0.5313 1.2419 1.6641 0.059 Uiso 1 1 calc R . .
C47 C 0.3230(3) 1.3877(3) 1.2941(3) 0.0174(8) Uani 1 1 d . . .
H47A H 0.3970 1.4292 1.3190 0.021 Uiso 1 1 calc R . .
H47B H 0.2893 1.4316 1.3450 0.021 Uiso 1 1 calc R . .
C48 C 0.2641(3) 1.3673(3) 1.1817(3) 0.0217(9) Uani 1 1 d . . .
H48A H 0.1881 1.3325 1.1587 0.026 Uiso 1 1 calc R . .
H48B H 0.2937 1.3197 1.1286 0.026 Uiso 1 1 calc R . .
C49 C 0.2772(4) 1.4751(4) 1.1874(4) 0.0251(11) Uani 1 1 d . . .
H49A H 0.2282 1.4631 1.1204 0.030 Uiso 1 1 calc R . .
H49B H 0.2563 1.5251 1.2475 0.030 Uiso 1 1 calc R . .
C50 C 0.3896(4) 1.5264(3) 1.2027(4) 0.0292(11) Uani 1 1 d . . .
H50A H 0.4154 1.4740 1.1503 0.044 Uiso 1 1 calc R . .
H50B H 0.4363 1.5523 1.2753 0.044 Uiso 1 1 calc R . .
H50C H 0.3891 1.5858 1.1924 0.044 Uiso 1 1 calc R . .
C51 C 0.3861(3) 1.2215(3) 1.2282(3) 0.0189(9) Uani 1 1 d . . .
H51A H 0.3864 1.1585 1.2335 0.023 Uiso 1 1 calc R . .
H51B H 0.3472 1.1960 1.1526 0.023 Uiso 1 1 calc R . .
C52 C 0.5020(3) 1.2798(3) 1.2568(3) 0.0248(10) Uani 1 1 d . . .
H52A H 0.5422 1.3066 1.3324 0.030 Uiso 1 1 calc R . .
H52B H 0.5032 1.3410 1.2483 0.030 Uiso 1 1 calc R . .
C53 C 0.5541(4) 1.2030(4) 1.1825(4) 0.0308(11) Uani 1 1 d . . .
H53A H 0.5640 1.1491 1.2007 0.037 Uiso 1 1 calc R . .
H53B H 0.5060 1.1659 1.1073 0.037 Uiso 1 1 calc R . .
C54 C 0.6620(4) 1.2599(4) 1.1917(4) 0.0439(15) Uani 1 1 d . . .
H54A H 0.6932 1.2075 1.1462 0.066 Uiso 1 1 calc R . .
H54B H 0.7094 1.2986 1.2664 0.066 Uiso 1 1 calc R . .
H54C H 0.6520 1.3096 1.1685 0.066 Uiso 1 1 calc R . .
N2 N -0.0160(3) 1.2212(3) 0.7685(3) 0.0134(7) Uani 1 1 d . . .
C35 C 0.1045(3) 1.2287(3) 0.8024(3) 0.0177(9) Uani 1 1 d . . .
H35A H 0.1206 1.2061 0.8542 0.021 Uiso 1 1 calc R . .
H35B H 0.1202 1.1785 0.7383 0.021 Uiso 1 1 calc R . .
C36 C 0.1794(3) 1.3413(3) 0.8539(3) 0.0188(9) Uani 1 1 d . . .
H36A H 0.1649 1.3923 0.9184 0.023 Uiso 1 1 calc R . .
H36B H 0.1652 1.3643 0.8023 0.023 Uiso 1 1 calc R . .
C37 C 0.2980(3) 1.3413(3) 0.8858(3) 0.0211(9) Uani 1 1 d . . .
H37A H 0.3421 1.4154 0.9357 0.025 Uiso 1 1 calc R . .
H37B H 0.3080 1.3039 0.9244 0.025 Uiso 1 1 calc R . .
C38 C 0.3370(4) 1.2879(4) 0.7887(4) 0.0277(11) Uani 1 1 d . . .
H38A H 0.2941 1.2143 0.7391 0.042 Uiso 1 1 calc R . .
H38B H 0.4113 1.2894 0.8140 0.042 Uiso 1 1 calc R . .
H38C H 0.3303 1.3263 0.7518 0.042 Uiso 1 1 calc R . .
C23 C -0.0441(3) 1.2435(3) 0.6771(3) 0.0152(8) Uani 1 1 d . . .
H23A H -0.0055 1.3175 0.7065 0.018 Uiso 1 1 calc R . .
H23B H -0.0170 1.1969 0.6208 0.018 Uiso 1 1 calc R . .
C24 C -0.1627(3) 1.2281(3) 0.6232(3) 0.0176(9) Uani 1 1 d . . .
H24A H -0.2056 1.1626 0.6109 0.021 Uiso 1 1 calc R . .
H24B H -0.1858 1.2885 0.6710 0.021 Uiso 1 1 calc R . .
C25 C -0.1804(4) 1.2205(5) 0.5155(4) 0.0403(13) Uani 1 1 d . . .
H25A H -0.1605 1.1577 0.4670 0.048 Uiso 1 1 calc R . .
H25B H -0.1331 1.2839 0.5280 0.048 Uiso 1 1 calc R . .
C26 C -0.2960(4) 1.2120(6) 0.4597(5) 0.069(2) Uani 1 1 d . . .
H26A H -0.3021 1.2080 0.3923 0.103 Uiso 1 1 calc R . .
H26B H -0.3160 1.2744 0.5067 0.103 Uiso 1 1 calc R . .
H26C H -0.3432 1.1481 0.4449 0.103 Uiso 1 1 calc R . .
C31 C -0.0459(3) 1.3053(3) 0.8619(3) 0.0154(8) Uani 1 1 d . . .
H31A H -0.0054 1.3766 0.8850 0.018 Uiso 1 1 calc R . .
H31B H -0.1219 1.2998 0.8349 0.018 Uiso 1 1 calc R . .
C32 C -0.0247(3) 1.2946(3) 0.9599(3) 0.0186(9) Uani 1 1 d . . .
H32A H 0.0501 1.2951 0.9853 0.022 Uiso 1 1 calc R . .
H32B H -0.0704 1.2268 0.9403 0.022 Uiso 1 1 calc R . .
C33 C -0.0491(4) 1.3904(3) 1.0512(3) 0.0210(9) Uani 1 1 d . . .
H33A H 0.0031 1.4569 1.0765 0.025 Uiso 1 1 calc R . .
H33B H -0.1202 1.3956 1.0215 0.025 Uiso 1 1 calc R . .
C34 C -0.0451(4) 1.3780(4) 1.1482(4) 0.0303(11) Uani 1 1 d . . .
H34A H -0.1021 1.3168 1.1252 0.045 Uiso 1 1 calc R . .
H34B H -0.0539 1.4420 1.2057 0.045 Uiso 1 1 calc R . .
H34C H 0.0233 1.3674 1.1744 0.045 Uiso 1 1 calc R . .
C27 C -0.0806(3) 1.1097(3) 0.7305(3) 0.0159(8) Uani 1 1 d . . .
H27A H -0.1537 1.1121 0.7292 0.019 Uiso 1 1 calc R . .
H27B H -0.0498 1.0921 0.7841 0.019 Uiso 1 1 calc R . .
C28 C -0.0858(3) 1.0189(3) 0.6187(3) 0.0170(9) Uani 1 1 d . . .
H28A H -0.1254 1.0300 0.5627 0.020 Uiso 1 1 calc R . .
H28B H -0.0132 1.0198 0.6160 0.020 Uiso 1 1 calc R . .
C29 C -0.1412(3) 0.9099(3) 0.5961(4) 0.0208(9) Uani 1 1 d . . .
H29A H -0.1358 0.8534 0.5285 0.025 Uiso 1 1 calc R . .
H29B H -0.1024 0.9014 0.6544 0.025 Uiso 1 1 calc R . .
C30 C -0.2594(3) 0.8934(4) 0.5870(4) 0.0277(11) Uani 1 1 d . . .
H30A H -0.3002 0.8944 0.5250 0.041 Uiso 1 1 calc R . .
H30B H -0.2664 0.9504 0.6523 0.041 Uiso 1 1 calc R . .
H30C H -0.2864 0.8251 0.5779 0.041 Uiso 1 1 calc R . .
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'
Br Br -0.2901 2.4595 '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'
Mo Mo -1.6832 0.6857 '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'
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
O13 Mo1 O14 105.94(15) . .
O13 Mo1 O7 103.69(14) . .
O13 Mo1 O12 98.29(13) . .
O13 Mo1 O1 162.26(13) . .
O13 Mo1 O6 91.76(13) . .
O14 Mo1 O7 104.53(14) . .
O14 Mo1 O12 90.80(14) . .
O14 Mo1 O1 91.45(13) . .
O14 Mo1 O6 155.67(14) . .
O7 Mo1 O12 148.31(12) . .
O7 Mo1 O1 74.53(12) . .
O7 Mo1 O6 86.79(12) . .
O12 Mo1 O1 77.57(11) . .
O12 Mo1 O6 69.85(11) . .
O6 Mo1 O1 70.57(10) . .
O16 Mo2 O7 99.53(13) . .
O16 Mo2 O8 98.29(13) . .
O16 Mo2 O1 88.05(13) . .
O16 Mo2 O4 156.29(13) . .
O15 Mo2 O16 105.89(15) . .
O15 Mo2 O7 97.54(13) . .
O15 Mo2 O8 102.78(14) . .
O15 Mo2 O1 163.06(12) . .
O15 Mo2 O4 97.48(13) . .
O7 Mo2 O1 70.17(11) . .
O7 Mo2 O4 81.00(11) . .
O8 Mo2 O7 148.06(12) . .
O8 Mo2 O1 84.21(12) . .
O8 Mo2 O4 72.19(11) . .
O4 Mo2 O1 69.69(9) . .
O17 Mo3 O18 105.04(15) . .
O17 Mo3 O8 100.95(14) . .
O17 Mo3 O9 98.65(14) . .
O17 Mo3 O2 162.51(13) . .
O17 Mo3 O4 95.29(13) . .
O18 Mo3 O8 96.95(13) . .
O18 Mo3 O9 102.20(14) . .
O18 Mo3 O2 91.29(13) . .
O18 Mo3 O4 157.91(12) . .
O8 Mo3 O2 82.88(12) . .
O8 Mo3 O4 70.31(11) . .
O9 Mo3 O8 147.91(12) . .
O9 Mo3 O2 71.28(11) . .
O9 Mo3 O4 82.83(11) . .
O2 Mo3 O4 69.73(10) . .
O20 Mo4 O9 102.05(14) . .
O20 Mo4 O10 96.72(14) . .
O20 Mo4 O2 93.47(13) . .
O20 Mo4 O5 160.06(12) . .
O19 Mo4 O20 105.59(15) . .
O19 Mo4 O9 98.17(14) . .
O19 Mo4 O10 101.12(13) . .
O19 Mo4 O2 159.99(13) . .
O19 Mo4 O5 92.33(13) . .
O9 Mo4 O10 148.29(12) . .
O9 Mo4 O2 71.40(11) . .
O9 Mo4 O5 83.57(11) . .
O10 Mo4 O2 82.23(12) . .
O10 Mo4 O5 70.79(11) . .
O2 Mo4 O5 69.96(9) . .
O21 Mo5 O22 105.29(14) . .
O21 Mo5 O10 101.69(13) . .
O21 Mo5 O11 97.97(13) . .
O21 Mo5 O3 164.41(13) . .
O21 Mo5 O5 98.33(13) . .
O22 Mo5 O10 99.36(13) . .
O22 Mo5 O11 99.76(13) . .
O22 Mo5 O3 87.91(12) . .
O22 Mo5 O5 156.12(12) . .
O10 Mo5 O11 147.76(12) . .
O10 Mo5 O3 83.90(11) . .
O10 Mo5 O5 72.02(12) . .
O11 Mo5 O3 71.14(11) . .
O11 Mo5 O5 80.09(11) . .
O5 Mo5 O3 69.31(9) . .
O24 Mo6 O11 104.44(14) . .
O24 Mo6 O12 90.85(13) . .
O24 Mo6 O3 91.58(13) . .
O24 Mo6 O6 155.58(13) . .
O23 Mo6 O24 106.60(15) . .
O23 Mo6 O11 103.13(14) . .
O23 Mo6 O12 98.71(13) . .
O23 Mo6 O3 161.47(13) . .
O23 Mo6 O6 91.30(13) . .
O11 Mo6 O12 148.26(11) . .
O11 Mo6 O3 74.91(11) . .
O11 Mo6 O6 86.93(12) . .
O12 Mo6 O3 77.05(11) . .
O12 Mo6 O6 69.69(10) . .
O6 Mo6 O3 70.26(10) . .
O3 Cr1 O6 83.52(12) . .
O3 Cr1 O4 177.64(15) . .
O3 Cr1 O5 85.07(12) . .
O1 Cr1 O3 92.61(13) . .
O1 Cr1 O6 83.52(12) . .
O1 Cr1 O4 85.53(12) . .
O1 Cr1 O5 177.11(14) . .
O2 Cr1 O3 96.61(13) . .
O2 Cr1 O1 96.70(12) . .
O2 Cr1 O6 179.74(18) . .
O2 Cr1 O4 85.05(12) . .
O2 Cr1 O5 85.29(12) . .
O4 Cr1 O6 94.82(13) . .
O5 Cr1 O6 94.50(12) . .
O5 Cr1 O4 96.75(12) . .
Mo1 O7 Mo2 120.56(15) . .
Mo2 O8 Mo3 120.14(14) . .
Mo4 O9 Mo3 119.86(15) . .
Mo5 O10 Mo4 119.63(15) . .
Mo6 O11 Mo5 119.07(14) . .
Mo6 O12 Mo1 113.56(13) . .
C3 O12 Mo1 119.6(2) . .
C3 O12 Mo6 120.0(2) . .
Mo6 O3 Mo5 89.81(10) . .
Cr1 O3 Mo5 101.53(11) . .
Cr1 O3 Mo6 102.92(13) . .
C2 O3 Mo5 121.5(2) . .
C2 O3 Mo6 119.0(2) . .
C2 O3 Cr1 117.3(2) . .
Mo1 O1 Mo2 90.40(10) . .
Cr1 O1 Mo1 102.51(12) . .
Cr1 O1 Mo2 100.66(12) . .
C1 O1 Mo1 117.9(2) . .
C1 O1 Mo2 122.0(2) . .
C1 O1 Cr1 118.3(2) . .
Mo3 O2 Mo4 91.73(10) . .
Mo3 O2 H2 118.2 . .
Mo4 O2 H2 118.2 . .
Cr1 O2 Mo3 103.46(13) . .
Cr1 O2 Mo4 102.90(12) . .
Cr1 O2 H2 118.2 . .
Mo1 O6 Mo6 100.58(11) . .
Mo1 O6 H6 116.1 . .
Mo6 O6 H6 116.1 . .
Cr1 O6 Mo1 102.99(12) . .
Cr1 O6 Mo6 102.81(13) . .
Cr1 O6 H6 116.1 . .
Mo2 O4 Mo3 92.32(10) . .
Mo2 O4 H4 118.2 . .
Mo3 O4 H4 118.2 . .
Cr1 O4 Mo2 104.02(12) . .
Cr1 O4 Mo3 101.74(12) . .
Cr1 O4 H4 118.2 . .
Mo4 O5 H5 118.2 . .
Mo5 O5 Mo4 92.12(11) . .
Mo5 O5 H5 118.2 . .
Cr1 O5 Mo4 101.83(12) . .
Cr1 O5 Mo5 103.95(12) . .
Cr1 O5 H5 118.2 . .
H5A C5 H5B 106.9 . .
C4 C5 H5A 107.3 . .
C4 C5 H5B 107.3 . .
C6 C5 H5A 107.3 . .
C6 C5 H5B 107.3 . .
C6 C5 C4 120.2(5) . .
O12 C3 H3A 108.6 . .
O12 C3 H3B 108.6 . .
O12 C3 C4 114.7(3) . .
H3A C3 H3B 107.6 . .
C4 C3 H3A 108.6 . .
C4 C3 H3B 108.6 . .
O3 C2 H2A 108.9 . .
O3 C2 H2B 108.9 . .
O3 C2 C4 113.2(3) . .
H2A C2 H2B 107.8 . .
C4 C2 H2A 108.9 . .
C4 C2 H2B 108.9 . .
O1 C1 H1A 108.9 . .
O1 C1 H1B 108.9 . .
O1 C1 C4 113.4(3) . .
H1A C1 H1B 107.7 . .
C4 C1 H1A 108.9 . .
C4 C1 H1B 108.9 . .
C3 C4 C5 109.2(3) . .
C3 C4 C2 110.6(3) . .
C3 C4 C1 110.6(3) . .
C2 C4 C5 106.5(3) . .
C2 C4 C1 112.3(3) . .
C1 C4 C5 107.4(3) . .
C64 N7 C66 121.8(4) . .
C64 N7 C65 119.5(4) . .
C66 N7 C65 118.1(4) . .
O25 C64 N7 126.7(5) . .
O25 C64 H64 116.7 . .
N7 C64 H64 116.7 . .
N7 C66 H66A 109.5 . .
N7 C66 H66B 109.5 . .
N7 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N7 C65 H65A 109.5 . .
N7 C65 H65B 109.5 . .
N7 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 N8 C68 121.0(4) . .
C67 N8 C69 121.6(4) . .
C68 N8 C69 117.4(4) . .
O26 C67 N8 126.0(4) . .
O26 C67 H67 117.0 . .
N8 C67 H67 117.0 . .
N8 C68 H68A 109.5 . .
N8 C68 H68B 109.5 . .
N8 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N8 C69 H69A 109.5 . .
N8 C69 H69B 109.5 . .
N8 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C61 N6 C62 121.3(4) . .
C61 N6 C63 121.6(4) . .
C62 N6 C63 117.1(4) . .
O27 C61 N6 127.4(4) . .
O27 C61 H61 116.3 . .
N6 C61 H61 116.3 . .
N6 C62 H62A 109.5 . .
N6 C62 H62B 109.5 . .
N6 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N6 C63 H63A 109.5 . .
N6 C63 H63B 109.5 . .
N6 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C55 N4 C56 121.3(4) . .
C55 N4 C57 120.4(4) . .
C57 N4 C56 118.3(4) . .
O28 C55 N4 125.4(5) . .
O28 C55 H55 117.3 . .
N4 C55 H55 117.3 . .
N4 C56 H56A 109.5 . .
N4 C56 H56B 109.5 . .
N4 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N4 C57 H57A 109.5 . .
N4 C57 H57B 109.5 . .
N4 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C60 N9 C58 122.7(4) . .
C60 N9 C59 120.2(4) . .
C59 N9 C58 117.0(4) . .
O29 C60 N9 126.1(4) . .
O29 C60 H60 116.9 . .
N9 C60 H60 116.9 . .
N9 C58 H58A 109.5 . .
N9 C58 H58B 109.5 . .
N9 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N9 C59 H59A 109.5 . .
N9 C59 H59B 109.5 . .
N9 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C7 N1 C11 108.4(3) . .
C15 N1 C7 112.2(3) . .
C15 N1 C11 108.4(3) . .
C15 N1 C19 108.8(3) . .
C19 N1 C7 108.7(3) . .
C19 N1 C11 110.4(3) . .
N1 C7 H7A 108.3 . .
N1 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C8 C7 N1 116.0(3) . .
C8 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
C7 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C9 C8 C7 109.8(3) . .
C9 C8 H8A 109.7 . .
C9 C8 H8B 109.7 . .
C8 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
C8 C9 C10 112.1(3) . .
H9A C9 H9B 107.9 . .
C10 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 H11A 108.3 . .
N1 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C12 C11 N1 115.7(3) . .
C12 C11 H11A 108.3 . .
C12 C11 H11B 108.3 . .
C11 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C13 C12 C11 111.3(3) . .
C13 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C12 C13 H13A 109.0 . .
C12 C13 H13B 109.0 . .
C12 C13 C14 112.9(4) . .
H13A C13 H13B 107.8 . .
C14 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 H15A 108.4 . .
N1 C15 H15B 108.4 . .
N1 C15 C16 115.6(3) . .
H15A C15 H15B 107.4 . .
C16 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
C15 C16 H16A 109.6 . .
C15 C16 H16B 109.6 . .
C15 C16 C17 110.1(3) . .
H16A C16 H16B 108.2 . .
C17 C16 H16A 109.6 . .
C17 C16 H16B 109.6 . .
C16 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
C18 C17 C16 112.6(4) . .
C18 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 108.4 . .
N1 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
C20 C19 N1 115.6(3) . .
C20 C19 H19A 108.4 . .
C20 C19 H19B 108.4 . .
C19 C20 H20A 109.8 . .
C19 C20 H20B 109.8 . .
C19 C20 C21 109.4(4) . .
H20A C20 H20B 108.2 . .
C21 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C20 C21 H21A 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C22 C21 C20 113.9(5) . .
C22 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C43 N3 C39 110.9(3) . .
C43 N3 C51 111.1(3) . .
C47 N3 C39 111.3(3) . .
C47 N3 C43 106.8(3) . .
C47 N3 C51 110.4(3) . .
C51 N3 C39 106.4(3) . .
N3 C39 H39A 108.1 . .
N3 C39 H39B 108.1 . .
H39A C39 H39B 107.3 . .
C40 C39 N3 116.7(3) . .
C40 C39 H39A 108.1 . .
C40 C39 H39B 108.1 . .
C39 C40 H40A 109.9 . .
C39 C40 H40B 109.9 . .
C39 C40 C41 109.1(3) . .
H40A C40 H40B 108.3 . .
C41 C40 H40A 109.9 . .
C41 C40 H40B 109.9 . .
C40 C41 H41A 108.9 . .
C40 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C42 C41 C40 113.5(3) . .
C42 C41 H41A 108.9 . .
C42 C41 H41B 108.9 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N3 C43 H43A 108.2 . .
N3 C43 H43B 108.2 . .
N3 C43 C44 116.2(3) . .
H43A C43 H43B 107.4 . .
C44 C43 H43A 108.2 . .
C44 C43 H43B 108.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 108.1 . .
C45 C44 C43 110.7(4) . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
C44 C45 H45A 108.9 . .
C44 C45 H45B 108.9 . .
C44 C45 C46 113.3(4) . .
H45A C45 H45B 107.7 . .
C46 C45 H45A 108.9 . .
C46 C45 H45B 108.9 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N3 C47 H47A 108.4 . .
N3 C47 H47B 108.4 . .
N3 C47 C48 115.5(3) . .
H47A C47 H47B 107.5 . .
C48 C47 H47A 108.4 . .
C48 C47 H47B 108.4 . .
C47 C48 H48A 109.7 . .
C47 C48 H48B 109.7 . .
C47 C48 C49 109.7(3) . .
H48A C48 H48B 108.2 . .
C49 C48 H48A 109.7 . .
C49 C48 H48B 109.7 . .
C48 C49 H49A 108.7 . .
C48 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
C50 C49 C48 114.2(4) . .
C50 C49 H49A 108.7 . .
C50 C49 H49B 108.7 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N3 C51 H51A 108.4 . .
N3 C51 H51B 108.4 . .
H51A C51 H51B 107.4 . .
C52 C51 N3 115.7(3) . .
C52 C51 H51A 108.4 . .
C52 C51 H51B 108.4 . .
C51 C52 H52A 109.7 . .
C51 C52 H52B 109.7 . .
C51 C52 C53 109.8(3) . .
H52A C52 H52B 108.2 . .
C53 C52 H52A 109.7 . .
C53 C52 H52B 109.7 . .
C52 C53 H53A 109.0 . .
C52 C53 H53B 109.0 . .
H53A C53 H53B 107.8 . .
C54 C53 C52 112.8(4) . .
C54 C53 H53A 109.0 . .
C54 C53 H53B 109.0 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C23 N2 C35 108.7(3) . .
C31 N2 C35 112.1(3) . .
C31 N2 C23 106.9(3) . .
C27 N2 C35 109.4(3) . .
C27 N2 C23 110.7(3) . .
C27 N2 C31 109.0(3) . .
N2 C35 H35A 108.6 . .
N2 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
C36 C35 N2 114.8(3) . .
C36 C35 H35A 108.6 . .
C36 C35 H35B 108.6 . .
C35 C36 H36A 109.4 . .
C35 C36 H36B 109.4 . .
C35 C36 C37 111.1(3) . .
H36A C36 H36B 108.0 . .
C37 C36 H36A 109.4 . .
C37 C36 H36B 109.4 . .
C36 C37 H37A 108.8 . .
C36 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C38 C37 C36 113.6(4) . .
C38 C37 H37A 108.8 . .
C38 C37 H37B 108.8 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N2 C23 H23A 108.0 . .
N2 C23 H23B 108.0 . .
H23A C23 H23B 107.3 . .
C24 C23 N2 117.0(3) . .
C24 C23 H23A 108.0 . .
C24 C23 H23B 108.0 . .
C23 C24 H24A 109.6 . .
C23 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C25 C24 C23 110.2(3) . .
C25 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
C24 C25 H25A 108.9 . .
C24 C25 H25B 108.9 . .
C24 C25 C26 113.4(4) . .
H25A C25 H25B 107.7 . .
C26 C25 H25A 108.9 . .
C26 C25 H25B 108.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N2 C31 H31A 108.7 . .
N2 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C32 C31 N2 114.3(3) . .
C32 C31 H31A 108.7 . .
C32 C31 H31B 108.7 . .
C31 C32 H32A 110.0 . .
C31 C32 H32B 110.0 . .
C31 C32 C33 108.5(3) . .
H32A C32 H32B 108.4 . .
C33 C32 H32A 110.0 . .
C33 C32 H32B 110.0 . .
C32 C33 H33A 109.2 . .
C32 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C34 C33 C32 112.1(3) . .
C34 C33 H33A 109.2 . .
C34 C33 H33B 109.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N2 C27 H27A 108.3 . .
N2 C27 H27B 108.3 . .
N2 C27 C28 115.7(3) . .
H27A C27 H27B 107.4 . .
C28 C27 H27A 108.3 . .
C28 C27 H27B 108.3 . .
C27 C28 H28A 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C29 C28 C27 110.5(3) . .
C29 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
C28 C29 H29A 108.5 . .
C28 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
C30 C29 C28 115.1(4) . .
C30 C29 H29A 108.5 . .
C30 C29 H29B 108.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O13 1.696(3) .
Mo1 O14 1.708(3) .
Mo1 O7 1.852(3) .
Mo1 O12 2.094(3) .
Mo1 O1 2.303(3) .
Mo1 O6 2.262(3) .
Mo2 O16 1.709(3) .
Mo2 O15 1.692(3) .
Mo2 O7 1.987(3) .
Mo2 O8 1.899(3) .
Mo2 O1 2.396(3) .
Mo2 O4 2.288(3) .
Mo3 O17 1.701(3) .
Mo3 O18 1.702(3) .
Mo3 O8 1.949(3) .
Mo3 O9 1.926(3) .
Mo3 O2 2.311(3) .
Mo3 O4 2.335(3) .
Mo4 O20 1.707(3) .
Mo4 O19 1.703(3) .
Mo4 O9 1.912(3) .
Mo4 O10 1.950(3) .
Mo4 O2 2.316(3) .
Mo4 O5 2.325(3) .
Mo5 O21 1.694(3) .
Mo5 O22 1.712(3) .
Mo5 O10 1.905(3) .
Mo5 O11 1.977(3) .
Mo5 O3 2.381(3) .
Mo5 O5 2.303(3) .
Mo6 O24 1.700(3) .
Mo6 O23 1.701(3) .
Mo6 O11 1.859(3) .
Mo6 O12 2.082(3) .
Mo6 O3 2.304(3) .
Mo6 O6 2.280(3) .
Cr1 O3 1.965(3) .
Cr1 O1 1.965(3) .
Cr1 O2 1.951(3) .
Cr1 O6 1.995(3) .
Cr1 O4 1.979(3) .
Cr1 O5 1.976(3) .
O12 C3 1.451(5) .
O3 C2 1.445(5) .
O1 C1 1.434(5) .
O2 H2 0.9800 .
O6 H6 0.9800 .
O4 H4 0.9800 .
O5 H5 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C4 1.531(5) .
C5 C6 1.395(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.518(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C4 1.523(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C4 1.534(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
O25 C64 1.210(5) .
N7 C64 1.343(5) .
N7 C66 1.448(5) .
N7 C65 1.451(6) .
C64 H64 0.9300 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
O26 C67 1.238(5) .
N8 C67 1.328(5) .
N8 C68 1.455(6) .
N8 C69 1.455(5) .
C67 H67 0.9300 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
O27 C61 1.203(6) .
N6 C61 1.346(6) .
N6 C62 1.447(6) .
N6 C63 1.458(6) .
C61 H61 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
O28 C55 1.231(5) .
N4 C55 1.343(6) .
N4 C56 1.450(6) .
N4 C57 1.440(6) .
C55 H55 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
O29 C60 1.222(5) .
N9 C60 1.327(5) .
N9 C58 1.431(5) .
N9 C59 1.435(6) .
C60 H60 0.9300 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
N1 C7 1.524(5) .
N1 C11 1.528(5) .
N1 C15 1.510(5) .
N1 C19 1.532(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.505(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.514(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.540(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.523(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.504(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.509(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.523(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.523(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.509(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.504(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.533(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.483(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N3 C39 1.534(5) .
N3 C43 1.514(5) .
N3 C47 1.506(5) .
N3 C51 1.521(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.506(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C41 1.513(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.520(5) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.521(6) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.513(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.528(7) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.527(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 C49 1.537(6) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.501(6) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.518(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.517(5) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.511(6) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
N2 C35 1.529(5) .
N2 C23 1.525(5) .
N2 C31 1.522(4) .
N2 C27 1.515(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.530(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C37 1.529(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.521(6) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.518(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.509(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.517(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.508(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.545(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.531(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.522(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.523(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.519(6) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Mo1 O12 C3 C4 74.1(4) . . . .
Mo1 O1 C1 C4 -66.4(4) . . . .
Mo2 O1 C1 C4 -176.3(2) . . . .
Mo5 O3 C2 C4 174.7(2) . . . .
Mo6 O12 C3 C4 -75.1(4) . . . .
Mo6 O3 C2 C4 65.2(4) . . . .
Cr1 O3 C2 C4 -59.9(3) . . . .
Cr1 O1 C1 C4 58.0(4) . . . .
O13 Mo1 O7 Mo2 -178.93(16) . . . .
O13 Mo1 O12 Mo6 -67.78(16) . . . .
O13 Mo1 O12 C3 141.2(3) . . . .
O13 Mo1 O1 Mo2 -100.3(4) . . . .
O13 Mo1 O1 Cr1 0.7(5) . . . .
O13 Mo1 O1 C1 132.6(4) . . . .
O13 Mo1 O6 Mo6 80.38(14) . . . .
O13 Mo1 O6 Cr1 -173.69(14) . . . .
O14 Mo1 O7 Mo2 -68.13(19) . . . .
O14 Mo1 O12 Mo6 -174.02(15) . . . .
O14 Mo1 O12 C3 34.9(3) . . . .
O14 Mo1 O1 Mo2 91.02(13) . . . .
O14 Mo1 O1 Cr1 -167.97(14) . . . .
O14 Mo1 O1 C1 -36.1(3) . . . .
O14 Mo1 O6 Mo6 -56.9(3) . . . .
O14 Mo1 O6 Cr1 49.0(3) . . . .
O16 Mo2 O7 Mo1 65.42(19) . . . .
O16 Mo2 O8 Mo3 -178.21(17) . . . .
O16 Mo2 O1 Mo1 -87.82(12) . . . .
O16 Mo2 O1 Cr1 169.37(14) . . . .
O16 Mo2 O1 C1 36.0(3) . . . .
O16 Mo2 O4 Mo3 83.9(3) . . . .
O16 Mo2 O4 Cr1 -18.8(4) . . . .
O15 Mo2 O7 Mo1 173.01(17) . . . .
O15 Mo2 O8 Mo3 73.32(19) . . . .
O15 Mo2 O1 Mo1 58.2(4) . . . .
O15 Mo2 O1 Cr1 -44.6(5) . . . .
O15 Mo2 O1 C1 -178.0(4) . . . .
O15 Mo2 O4 Mo3 -86.39(13) . . . .
O15 Mo2 O4 Cr1 170.89(13) . . . .
O17 Mo3 O8 Mo2 -71.40(19) . . . .
O17 Mo3 O9 Mo4 -172.91(16) . . . .
O17 Mo3 O2 Mo4 -72.2(4) . . . .
O17 Mo3 O2 Cr1 31.5(5) . . . .
O17 Mo3 O4 Mo2 85.29(13) . . . .
O17 Mo3 O4 Cr1 -169.87(13) . . . .
O18 Mo3 O8 Mo2 -178.25(18) . . . .
O18 Mo3 O9 Mo4 -65.36(18) . . . .
O18 Mo3 O2 Mo4 87.00(12) . . . .
O18 Mo3 O2 Cr1 -169.29(14) . . . .
O18 Mo3 O4 Mo2 -71.8(4) . . . .
O18 Mo3 O4 Cr1 33.1(4) . . . .
O20 Mo4 O9 Mo3 67.86(18) . . . .
O20 Mo4 O10 Mo5 174.84(16) . . . .
O20 Mo4 O2 Mo3 -86.00(13) . . . .
O20 Mo4 O2 Cr1 169.78(14) . . . .
O20 Mo4 O5 Mo5 68.3(4) . . . .
O20 Mo4 O5 Cr1 -36.4(4) . . . .
O19 Mo4 O9 Mo3 175.82(16) . . . .
O19 Mo4 O10 Mo5 67.44(19) . . . .
O19 Mo4 O2 Mo3 76.5(4) . . . .
O19 Mo4 O2 Cr1 -27.8(4) . . . .
O19 Mo4 O5 Mo5 -85.93(13) . . . .
O19 Mo4 O5 Cr1 169.34(14) . . . .
O21 Mo5 O10 Mo4 -73.88(19) . . . .
O21 Mo5 O11 Mo6 -171.17(17) . . . .
O21 Mo5 O3 Mo6 -61.4(5) . . . .
O21 Mo5 O3 Cr1 41.7(5) . . . .
O21 Mo5 O3 C2 174.1(4) . . . .
O21 Mo5 O5 Mo4 84.37(13) . . . .
O21 Mo5 O5 Cr1 -172.89(13) . . . .
O22 Mo5 O10 Mo4 178.24(16) . . . .
O22 Mo5 O11 Mo6 -64.05(18) . . . .
O22 Mo5 O3 Mo6 86.87(12) . . . .
O22 Mo5 O3 Cr1 -169.98(14) . . . .
O22 Mo5 O3 C2 -37.6(3) . . . .
O22 Mo5 O5 Mo4 -87.2(3) . . . .
O22 Mo5 O5 Cr1 15.5(4) . . . .
O24 Mo6 O11 Mo5 67.11(19) . . . .
O24 Mo6 O12 Mo1 174.19(15) . . . .
O24 Mo6 O12 C3 -34.9(3) . . . .
O24 Mo6 O3 Mo5 -89.73(13) . . . .
O24 Mo6 O3 Cr1 168.48(14) . . . .
O24 Mo6 O3 C2 36.8(3) . . . .
O24 Mo6 O6 Mo1 57.0(3) . . . .
O24 Mo6 O6 Cr1 -49.1(3) . . . .
O23 Mo6 O11 Mo5 178.40(16) . . . .
O23 Mo6 O12 Mo1 67.25(16) . . . .
O23 Mo6 O12 C3 -141.8(3) . . . .
O23 Mo6 O3 Mo5 101.1(4) . . . .
O23 Mo6 O3 Cr1 -0.6(4) . . . .
O23 Mo6 O3 C2 -132.4(4) . . . .
O23 Mo6 O6 Mo1 -80.87(14) . . . .
O23 Mo6 O6 Cr1 173.05(14) . . . .
O7 Mo1 O12 Mo6 66.0(3) . . . .
O7 Mo1 O12 C3 -85.1(3) . . . .
O7 Mo1 O1 Mo2 -13.66(10) . . . .
O7 Mo1 O1 Cr1 87.35(14) . . . .
O7 Mo1 O1 C1 -140.8(3) . . . .
O7 Mo1 O6 Mo6 -176.01(12) . . . .
O7 Mo1 O6 Cr1 -70.08(14) . . . .
O7 Mo2 O8 Mo3 -54.8(3) . . . .
O7 Mo2 O1 Mo1 13.03(10) . . . .
O7 Mo2 O1 Cr1 -89.78(13) . . . .
O7 Mo2 O1 C1 136.9(3) . . . .
O7 Mo2 O4 Mo3 177.11(11) . . . .
O7 Mo2 O4 Cr1 74.40(13) . . . .
O8 Mo2 O7 Mo1 -57.7(3) . . . .
O8 Mo2 O1 Mo1 173.64(11) . . . .
O8 Mo2 O1 Cr1 70.83(13) . . . .
O8 Mo2 O1 C1 -62.5(3) . . . .
O8 Mo2 O4 Mo3 14.68(11) . . . .
O8 Mo2 O4 Cr1 -88.03(14) . . . .
O8 Mo3 O9 Mo4 59.9(3) . . . .
O8 Mo3 O2 Mo4 -176.15(11) . . . .
O8 Mo3 O2 Cr1 -72.45(13) . . . .
O8 Mo3 O4 Mo2 -14.46(11) . . . .
O8 Mo3 O4 Cr1 90.37(14) . . . .
O9 Mo3 O8 Mo2 55.2(3) . . . .
O9 Mo3 O2 Mo4 -15.44(10) . . . .
O9 Mo3 O2 Cr1 88.26(14) . . . .
O9 Mo3 O4 Mo2 -176.63(12) . . . .
O9 Mo3 O4 Cr1 -71.79(13) . . . .
O9 Mo4 O10 Mo5 -59.0(3) . . . .
O9 Mo4 O2 Mo3 15.55(10) . . . .
O9 Mo4 O2 Cr1 -88.68(14) . . . .
O9 Mo4 O5 Mo5 176.10(11) . . . .
O9 Mo4 O5 Cr1 71.37(13) . . . .
O10 Mo4 O9 Mo3 -57.1(3) . . . .
O10 Mo4 O2 Mo3 177.69(12) . . . .
O10 Mo4 O2 Cr1 73.46(13) . . . .
O10 Mo4 O5 Mo5 15.04(10) . . . .
O10 Mo4 O5 Cr1 -89.69(13) . . . .
O10 Mo5 O11 Mo6 61.6(3) . . . .
O10 Mo5 O3 Mo6 -173.48(12) . . . .
O10 Mo5 O3 Cr1 -70.33(13) . . . .
O10 Mo5 O3 C2 62.0(3) . . . .
O10 Mo5 O5 Mo4 -15.29(10) . . . .
O10 Mo5 O5 Cr1 87.45(14) . . . .
O11 Mo5 O10 Mo4 52.5(3) . . . .
O11 Mo5 O3 Mo6 -14.18(10) . . . .
O11 Mo5 O3 Cr1 88.97(14) . . . .
O11 Mo5 O3 C2 -138.7(3) . . . .
O11 Mo5 O5 Mo4 -178.93(11) . . . .
O11 Mo5 O5 Cr1 -76.19(13) . . . .
O11 Mo6 O12 Mo1 -65.9(3) . . . .
O11 Mo6 O12 C3 85.0(3) . . . .
O11 Mo6 O3 Mo5 14.80(11) . . . .
O11 Mo6 O3 Cr1 -86.99(14) . . . .
O11 Mo6 O3 C2 141.3(3) . . . .
O11 Mo6 O6 Mo1 176.04(12) . . . .
O11 Mo6 O6 Cr1 69.97(13) . . . .
O12 Mo1 O7 Mo2 48.4(3) . . . .
O12 Mo1 O1 Mo2 -178.49(11) . . . .
O12 Mo1 O1 Cr1 -77.47(13) . . . .
O12 Mo1 O1 C1 54.4(3) . . . .
O12 Mo1 O6 Mo6 -17.81(10) . . . .
O12 Mo1 O6 Cr1 88.12(14) . . . .
O12 Mo6 O11 Mo5 -49.3(3) . . . .
O12 Mo6 O3 Mo5 179.76(11) . . . .
O12 Mo6 O3 Cr1 77.97(13) . . . .
O12 Mo6 O3 C2 -53.7(3) . . . .
O12 Mo6 O6 Mo1 17.93(10) . . . .
O12 Mo6 O6 Cr1 -88.14(13) . . . .
O12 C3 C4 C5 179.6(3) . . . .
O12 C3 C4 C2 62.7(4) . . . .
O12 C3 C4 C1 -62.4(4) . . . .
O3 Mo5 O10 Mo4 91.38(16) . . . .
O3 Mo5 O11 Mo6 20.33(14) . . . .
O3 Mo5 O5 Mo4 -105.47(11) . . . .
O3 Mo5 O5 Cr1 -2.73(11) . . . .
O3 Mo6 O11 Mo5 -20.60(14) . . . .
O3 Mo6 O12 Mo1 -94.38(14) . . . .
O3 Mo6 O12 C3 56.6(2) . . . .
O3 Mo6 O6 Mo1 100.98(12) . . . .
O3 Mo6 O6 Cr1 -5.10(11) . . . .
O3 Cr1 O1 Mo1 88.24(13) . . . .
O3 Cr1 O1 Mo2 -178.95(11) . . . .
O3 Cr1 O1 C1 -43.4(3) . . . .
O3 Cr1 O2 Mo3 179.28(11) . . . .
O3 Cr1 O2 Mo4 -85.75(13) . . . .
O3 Cr1 O6 Mo1 -98.55(13) . . . .
O3 Cr1 O6 Mo6 5.67(13) . . . .
O3 Cr1 O4 Mo2 -40(4) . . . .
O3 Cr1 O4 Mo3 -136(3) . . . .
O3 Cr1 O5 Mo4 98.33(12) . . . .
O3 Cr1 O5 Mo5 3.11(13) . . . .
O3 C2 C4 C5 -178.0(3) . . . .
O3 C2 C4 C3 -59.4(4) . . . .
O3 C2 C4 C1 64.7(4) . . . .
O1 Mo1 O7 Mo2 19.31(14) . . . .
O1 Mo1 O12 Mo6 94.67(14) . . . .
O1 Mo1 O12 C3 -56.4(2) . . . .
O1 Mo1 O6 Mo6 -101.28(12) . . . .
O1 Mo1 O6 Cr1 4.65(12) . . . .
O1 Mo2 O7 Mo1 -19.01(14) . . . .
O1 Mo2 O8 Mo3 -91.04(17) . . . .
O1 Mo2 O4 Mo3 105.02(11) . . . .
O1 Mo2 O4 Cr1 2.31(11) . . . .
O1 Cr1 O3 Mo5 178.74(11) . . . .
O1 Cr1 O3 Mo6 -88.78(12) . . . .
O1 Cr1 O3 C2 43.9(3) . . . .
O1 Cr1 O2 Mo3 85.86(13) . . . .
O1 Cr1 O2 Mo4 -179.17(12) . . . .
O1 Cr1 O6 Mo1 -5.17(13) . . . .
O1 Cr1 O6 Mo6 99.05(13) . . . .
O1 Cr1 O4 Mo2 -2.65(13) . . . .
O1 Cr1 O4 Mo3 -98.07(12) . . . .
O1 Cr1 O5 Mo4 135(3) . . . .
O1 Cr1 O5 Mo5 40(3) . . . .
O1 C1 C4 C5 179.7(3) . . . .
O1 C1 C4 C3 60.6(4) . . . .
O1 C1 C4 C2 -63.6(4) . . . .
O2 Mo3 O8 Mo2 91.32(17) . . . .
O2 Mo3 O9 Mo4 21.83(14) . . . .
O2 Mo3 O4 Mo2 -103.99(11) . . . .
O2 Mo3 O4 Cr1 0.84(11) . . . .
O2 Mo4 O9 Mo3 -21.77(13) . . . .
O2 Mo4 O10 Mo5 -92.55(16) . . . .
O2 Mo4 O5 Mo5 103.60(11) . . . .
O2 Mo4 O5 Cr1 -1.13(11) . . . .
O2 Cr1 O3 Mo5 81.68(12) . . . .
O2 Cr1 O3 Mo6 174.16(11) . . . .
O2 Cr1 O3 C2 -53.1(3) . . . .
O2 Cr1 O1 Mo1 -174.79(11) . . . .
O2 Cr1 O1 Mo2 -81.98(13) . . . .
O2 Cr1 O1 C1 53.6(3) . . . .
O2 Cr1 O6 Mo1 142(96) . . . .
O2 Cr1 O6 Mo6 -114(36) . . . .
O2 Cr1 O4 Mo2 94.48(13) . . . .
O2 Cr1 O4 Mo3 -0.94(12) . . . .
O2 Cr1 O5 Mo4 1.27(13) . . . .
O2 Cr1 O5 Mo5 -93.96(13) . . . .
O6 Mo1 O7 Mo2 90.03(17) . . . .
O6 Mo1 O12 Mo6 21.05(12) . . . .
O6 Mo1 O12 C3 -130.0(3) . . . .
O6 Mo1 O1 Mo2 -105.73(11) . . . .
O6 Mo1 O1 Cr1 -4.71(12) . . . .
O6 Mo1 O1 C1 127.1(3) . . . .
O6 Mo6 O11 Mo5 -90.98(16) . . . .
O6 Mo6 O12 Mo1 -20.90(12) . . . .
O6 Mo6 O12 C3 130.0(3) . . . .
O6 Mo6 O3 Mo5 106.96(11) . . . .
O6 Mo6 O3 Cr1 5.18(12) . . . .
O6 Mo6 O3 C2 -126.5(3) . . . .
O6 Cr1 O3 Mo5 -98.09(12) . . . .
O6 Cr1 O3 Mo6 -5.61(12) . . . .
O6 Cr1 O3 C2 127.1(2) . . . .
O6 Cr1 O1 Mo1 5.07(13) . . . .
O6 Cr1 O1 Mo2 97.88(12) . . . .
O6 Cr1 O1 C1 -126.6(2) . . . .
O6 Cr1 O2 Mo3 -61(36) . . . .
O6 Cr1 O2 Mo4 34(36) . . . .
O6 Cr1 O4 Mo2 -85.75(13) . . . .
O6 Cr1 O4 Mo3 178.83(11) . . . .
O6 Cr1 O5 Mo4 -178.58(11) . . . .
O6 Cr1 O5 Mo5 86.19(13) . . . .
O4 Mo2 O7 Mo1 -90.56(17) . . . .
O4 Mo2 O8 Mo3 -20.54(15) . . . .
O4 Mo2 O1 Mo1 100.52(11) . . . .
O4 Mo2 O1 Cr1 -2.30(11) . . . .
O4 Mo2 O1 C1 -135.6(3) . . . .
O4 Mo3 O8 Mo2 20.34(15) . . . .
O4 Mo3 O9 Mo4 92.80(16) . . . .
O4 Mo3 O2 Mo4 -104.57(11) . . . .
O4 Mo3 O2 Cr1 -0.86(11) . . . .
O4 Cr1 O3 Mo5 -144(3) . . . .
O4 Cr1 O3 Mo6 -51(4) . . . .
O4 Cr1 O3 C2 82(4) . . . .
O4 Cr1 O1 Mo1 -90.31(13) . . . .
O4 Cr1 O1 Mo2 2.50(12) . . . .
O4 Cr1 O1 C1 138.1(2) . . . .
O4 Cr1 O2 Mo3 0.96(12) . . . .
O4 Cr1 O2 Mo4 95.93(13) . . . .
O4 Cr1 O6 Mo1 79.76(13) . . . .
O4 Cr1 O6 Mo6 -176.02(11) . . . .
O4 Cr1 O5 Mo4 -83.18(13) . . . .
O4 Cr1 O5 Mo5 -178.40(11) . . . .
O5 Mo4 O9 Mo3 -92.74(16) . . . .
O5 Mo4 O10 Mo5 -21.14(14) . . . .
O5 Mo4 O2 Mo3 105.38(11) . . . .
O5 Mo4 O2 Cr1 1.15(12) . . . .
O5 Mo5 O10 Mo4 21.19(14) . . . .
O5 Mo5 O11 Mo6 91.71(17) . . . .
O5 Mo5 O3 Mo6 -100.43(11) . . . .
O5 Mo5 O3 Cr1 2.72(11) . . . .
O5 Mo5 O3 C2 135.1(3) . . . .
O5 Cr1 O3 Mo5 -2.98(12) . . . .
O5 Cr1 O3 Mo6 89.50(12) . . . .
O5 Cr1 O3 C2 -137.8(2) . . . .
O5 Cr1 O1 Mo1 52(3) . . . .
O5 Cr1 O1 Mo2 145(3) . . . .
O5 Cr1 O1 C1 -80(3) . . . .
O5 Cr1 O2 Mo3 -96.25(13) . . . .
O5 Cr1 O2 Mo4 -1.28(13) . . . .
O5 Cr1 O6 Mo1 176.94(12) . . . .
O5 Cr1 O6 Mo6 -78.85(13) . . . .
O5 Cr1 O4 Mo2 179.13(11) . . . .
O5 Cr1 O4 Mo3 83.71(12) . . . .
C6 C5 C4 C3 59.5(6) . . . .
C6 C5 C4 C2 179.0(5) . . . .
C6 C5 C4 C1 -60.5(6) . . . .
C66 N7 C64 O25 -175.3(4) . . . .
C65 N7 C64 O25 -4.6(7) . . . .
C68 N8 C67 O26 4.1(7) . . . .
C69 N8 C67 O26 -178.8(4) . . . .
C62 N6 C61 O27 -1.9(7) . . . .
C63 N6 C61 O27 179.3(5) . . . .
C56 N4 C55 O28 -178.6(5) . . . .
C57 N4 C55 O28 -0.9(8) . . . .
C58 N9 C60 O29 176.7(5) . . . .
C59 N9 C60 O29 -1.3(8) . . . .
N1 C7 C8 C9 -177.6(3) . . . .
N1 C11 C12 C13 -169.6(4) . . . .
N1 C15 C16 C17 177.1(3) . . . .
N1 C19 C20 C21 -175.9(4) . . . .
C7 N1 C11 C12 174.9(3) . . . .
C7 N1 C15 C16 -59.5(4) . . . .
C7 N1 C19 C20 -65.6(5) . . . .
C7 C8 C9 C10 177.6(3) . . . .
C11 N1 C7 C8 69.7(4) . . . .
C11 N1 C15 C16 -179.1(3) . . . .
C11 N1 C19 C20 53.1(5) . . . .
C11 C12 C13 C14 -175.9(4) . . . .
C15 N1 C7 C8 -50.0(4) . . . .
C15 N1 C11 C12 -63.1(4) . . . .
C15 N1 C19 C20 172.0(4) . . . .
C15 C16 C17 C18 171.0(3) . . . .
C19 N1 C7 C8 -170.3(3) . . . .
C19 N1 C11 C12 55.9(4) . . . .
C19 N1 C15 C16 60.8(4) . . . .
C19 C20 C21 C22 77.1(6) . . . .
N3 C39 C40 C41 171.7(3) . . . .
N3 C43 C44 C45 177.7(4) . . . .
N3 C47 C48 C49 -175.2(3) . . . .
N3 C51 C52 C53 178.3(4) . . . .
C39 N3 C43 C44 64.3(4) . . . .
C39 N3 C47 C48 -54.4(4) . . . .
C39 N3 C51 C52 178.4(4) . . . .
C39 C40 C41 C42 174.2(4) . . . .
C43 N3 C39 C40 62.9(5) . . . .
C43 N3 C47 C48 -175.6(3) . . . .
C43 N3 C51 C52 -60.8(5) . . . .
C43 C44 C45 C46 -178.4(4) . . . .
C47 N3 C39 C40 -55.9(4) . . . .
C47 N3 C43 C44 -174.3(4) . . . .
C47 N3 C51 C52 57.5(5) . . . .
C47 C48 C49 C50 69.7(5) . . . .
C51 N3 C39 C40 -176.2(4) . . . .
C51 N3 C43 C44 -53.9(5) . . . .
C51 N3 C47 C48 63.5(4) . . . .
C51 C52 C53 C54 169.4(4) . . . .
N2 C35 C36 C37 179.6(3) . . . .
N2 C23 C24 C25 -163.2(4) . . . .
N2 C31 C32 C33 175.1(3) . . . .
N2 C27 C28 C29 173.2(3) . . . .
C35 N2 C23 C24 173.6(3) . . . .
C35 N2 C31 C32 -61.8(4) . . . .
C35 N2 C27 C28 -74.0(4) . . . .
C35 C36 C37 C38 74.4(5) . . . .
C23 N2 C35 C36 65.1(4) . . . .
C23 N2 C31 C32 179.2(3) . . . .
C23 N2 C27 C28 45.7(4) . . . .
C23 C24 C25 C26 -176.4(5) . . . .
C31 N2 C35 C36 -52.8(4) . . . .
C31 N2 C23 C24 -65.2(4) . . . .
C31 N2 C27 C28 163.1(3) . . . .
C31 C32 C33 C34 172.0(4) . . . .
C27 N2 C35 C36 -173.9(3) . . . .
C27 N2 C23 C24 53.4(4) . . . .
C27 N2 C31 C32 59.5(4) . . . .
C27 C28 C29 C30 64.8(5) . . . .
