#------------------------------------------------------------------------------
#$Date: 2015-05-21 16:14:42 +0300 (Thu, 21 May 2015) $
#$Revision: 137157 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117205.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_7117205
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
'C4 H12 Mn Mo6 N O24, Br, 3(C16 H36 N), 5(C3 H7 N O)'
_chemical_formula_sum            'C67 H155 Br Mn Mo6 N9 O29'
_chemical_formula_weight         2261.47
_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 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                119.330(4)
_cell_angle_beta                 103.729(3)
_cell_angle_gamma                96.883(3)
_cell_formula_units_Z            1
_cell_length_a                   13.2671(5)
_cell_length_b                   14.7560(6)
_cell_length_c                   14.8870(4)
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    109(6)
_cell_measurement_theta_max      29.2286
_cell_measurement_theta_min      3.0447
_cell_volume                     2370.4(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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      109(6)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
  1 omega  -18.00    8.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -      -15.9950  -77.0000  -30.0000 26

  2 omega   -9.00   88.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513   77.0000  -30.0000 97

  3 omega   -1.00   88.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513   77.0000  120.0000 89

  4 omega  -47.00   46.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513  -77.0000 -150.0000 93

  5 omega    5.00   92.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513   37.0000  120.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0356217000
_diffrn_orient_matrix_UB_12      0.0451228000
_diffrn_orient_matrix_UB_13      0.0077836000
_diffrn_orient_matrix_UB_21      -0.0257129000
_diffrn_orient_matrix_UB_22      -0.0174217000
_diffrn_orient_matrix_UB_23      -0.0555477000
_diffrn_orient_matrix_UB_31      -0.0367977000
_diffrn_orient_matrix_UB_32      0.0309290000
_diffrn_orient_matrix_UB_33      0.0153717000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19084
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.438
_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            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         13556
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0296
_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)+(0.0135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                12680
_reflns_number_total             13556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02947c2.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        2370.38(14)
_cod_database_code               7117205
_audit_block_doi                 10.5517/cc146zkw
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{H34C, H34A}
2. Others
 Fixed Uiso: H2A(0.015) H2B(0.015) H3A(0.021) H3B(0.021) H1A(0.015) H1B(0.015)
 H29A(0.018) H29B(0.018) H33A(0.022) H33B(0.022) H22A(0.019) H22B(0.019)
 H23A(0.022) H23B(0.022) H62A(0.07) H62B(0.07) H62C(0.07) H39A(0.018)
 H39B(0.018) H9A(0.017) H9B(0.017) H10A(0.021) H10B(0.021) H47A(0.02)
 H47B(0.02) H13A(0.017) H13B(0.017) H14A(0.019) H14B(0.019) H17A(0.023)
 H17B(0.023) H40(0.022) H18A(0.019) H18B(0.019) H21A(0.017) H21B(0.017)
 H15A(0.024) H15B(0.024) H5A(0.017) H5B(0.017) H51A(0.021) H51B(0.021)
 H24A(0.04) H24B(0.04) H24C(0.04) H6A(0.022) H6B(0.022) H49A(0.029) H49B(0.029)
 H7A(0.026) H7B(0.026) H48A(0.024) H48B(0.024) H41A(0.023) H41B(0.023)
 H26A(0.023) H26B(0.023) H52A(0.026) H52B(0.026) H43A(0.023) H43B(0.023)
 H25A(0.02) H25B(0.02) H67(0.031) H19A(0.028) H19B(0.028) H44A(0.031)
 H44B(0.031) H50A(0.048) H50B(0.048) H50C(0.048) H63A(0.047) H63B(0.047)
 H63C(0.047) H27A(0.029) H27B(0.029) H1C(0.064) H1D(0.064) H16A(0.043)
 H16B(0.043) H16C(0.043) H53A(0.033) H53B(0.033) H68A(0.044) H68B(0.044)
 H68C(0.044) H61(0.033) H64(0.041) H45A(0.037) H45B(0.037) H20A(0.042)
 H20B(0.042) H20C(0.042) H31A(0.032) H31B(0.032) H30A(0.031) H30B(0.031)
 H8A(0.045) H8B(0.045) H8C(0.045) H28A(0.05) H28B(0.05) H28C(0.05) H42A(0.037)
 H42B(0.037) H42C(0.037) H11A(0.036) H11B(0.036) H69A(0.045) H69B(0.045)
 H69C(0.045) H55(0.042) H58(0.041) H66A(0.052) H66B(0.052) H66C(0.052)
 H32A(0.054) H32B(0.054) H32C(0.054) H57A(0.056) H57B(0.056) H57C(0.056)
 H36A(0.032) H36B(0.032) H34A(0.042) H34B(0.042) H34C(0.042) H34D(0.042)
 H54A(0.058) H54B(0.058) H54C(0.058) H12A(0.058) H12B(0.058) H12C(0.058)
 H60A(0.072) H60B(0.072) H60C(0.072) H65A(0.081) H65B(0.081) H65C(0.081)
 H59A(0.08) H59B(0.08) H59C(0.08) H56A(0.071) H56B(0.071) H56C(0.071)
 H46A(0.062) H46B(0.062) H46C(0.062) H37A(0.04) H37B(0.04) H37C(0.04)
 H35A(0.032) H35B(0.032) H38A(0.04) H38B(0.04) H38C(0.04)
 Fixed X: H5(-0.166) H6(-0.1553) H1(0.172) H4(-0.1534) H2A(0.2262) H2B(0.2329)
 H3A(0.2066) H3B(0.2078) H1A(0.2297) H1B(0.2254) H29A(0.0486) H29B(0.0816)
 H33A(0.1436) H33B(0.2529) H22A(0.2255) H22B(0.3333) H23A(0.3107) H23B(0.4188)
 H62A(-0.4428) H62B(-0.3259) H62C(-0.4254) H39A(-0.0412) H39B(-0.0073)
 H9A(0.1939) H9B(0.1817) H10A(0.3823) H10B(0.3637) H47A(-0.1134) H47B(-0.2216)
 H13A(0.2991) H13B(0.1823) H14A(0.2488) H14B(0.1276) H17A(0.0126) H17B(0.0125)
 H18A(0.0579) H18B(0.0586) H21A(0.2182) H21B(0.3221) H15A(0.2948) H15B(0.1708)
 H5A(0.2279) H5B(0.3318) H51A(-0.2125) H51B(-0.1713) H24A(0.4272) H24B(0.319)
 H24C(0.4232) H6A(0.3031) H6B(0.1913) H49A(-0.0489) H49B(-0.0795) H7A(0.2814)
 H7B(0.317) H48A(-0.1205) H48B(-0.0137) H41A(0.1519) H41B(0.1786) H26A(0.3952)
 H26B(0.3452) H52A(-0.3679) H52B(-0.3272) H43A(-0.2716) H43B(-0.1579)
 H25A(0.233) H25B(0.1834) H67(0.3283) H19A(-0.1325) H19B(-0.1658) H44A(-0.2672)
 H44B(-0.1546) H50A(-0.2379) H50B(-0.2145) H50C(-0.2631) H63A(-0.2917) H63B(-
 0.4154) H63C(-0.3624) H27A(0.3272) H27B(0.3943) H16A(0.2774) H16B(0.152)
 H16C(0.23) H53A(-0.3312) H53B(-0.389) H68A(0.3539) H68B(0.3525) H68C(0.4626)
 H61(-0.3694) H64(-0.4791) H45A(-0.346) H45B(-0.2337) H20A(-0.1181) H20B(-
 0.1511) H20C(-0.2349) H31A(-0.1193) H31B(-0.1402) H30A(0.0079) H30B(-0.0097)
 H8A(0.4793) H8B(0.4677) H8C(0.4433) H28A(0.5433) H28B(0.5072) H28C(0.4762)
 H42A(0.3096) H42B(0.2193) H42C(0.2518) H11A(0.3052) H11B(0.3357) H69A(0.3718)
 H69B(0.4004) H69C(0.4881) H55(-0.4943) H58(-0.4254) H66A(-0.3084) H66B(-
 0.2638) H66C(-0.2972) H32A(-0.2762) H32B(-0.2053) H32C(-0.192) H57A(-0.3243)
 H57B(-0.3504) H57C(-0.2465) H36A(0.1829) H36B(0.0955) H34A(0.0506)
 H34B(0.1614) H34C(0.0516) H34D(0.1645) H54A(-0.5187) H54B(-0.4771) H54C(-
 0.5346) H12A(0.475) H12B(0.5186) H12C(0.4877) H60A(-0.2731) H60B(-0.3771)
 H60C(-0.384) H65A(-0.4057) H65B(-0.522) H65C(-0.4268) H59A(-0.3613) H59B(-
 0.2619) H59C(-0.3721) H56A(-0.3865) H56B(-0.3399) H56C(-0.2689) H46A(-0.3507)
 H46B(-0.3417) H46C(-0.2392) H37A(-0.0396) H37B(0.0229) H37C(0.0489)
 H35A(0.1129) H35B(0.18) H38A(0.0149) H38B(0.021) H38C(-0.0478)
 Fixed Y: H5(0.0588) H6(-0.1548) H1(-0.0513) H4(-0.0453) H2A(0.2532)
 H2B(0.1334) H3A(0.2816) H3B(0.343) H1A(0.0336) H1B(0.0913) H29A(-0.0264)
 H29B(0.0942) H33A(-0.1114) H33B(-0.1066) H22A(0.1723) H22B(0.1952)
 H23A(0.1061) H23B(0.1353) H62A(0.0861) H62B(0.1646) H62C(0.2009) H39A(-0.38)
 H39B(-0.4108) H9A(-0.4239) H9B(-0.5445) H10A(-0.3861) H10B(-0.5122) H47A(-
 0.6584) H47B(-0.6576) H13A(-0.5247) H13B(-0.6019) H14A(-0.4525) H14B(-0.5195)
 H17A(-0.5893) H17B(-0.6171) H18A(-0.4031) H18B(-0.4311) H21A(-0.0134)
 H21B(0.0113) H15A(-0.622) H15B(-0.6819) H5A(-0.3167) H5B(-0.3362) H51A(-
 0.3857) H51B(-0.4201) H24A(0.2717) H24B(0.2886) H24C(0.3201) H6A(-0.2549) H6B(-
 0.245) H49A(-0.6892) H49B(-0.7514) H7A(-0.1241) H7B(-0.0768) H48A(-0.5478)
 H48B(-0.5561) H41A(-0.3414) H41B(-0.3966) H26A(0.1088) H26B(0.025) H52A(-
 0.5376) H52B(-0.5671) H43A(-0.6057) H43B(-0.5894) H25A(0.1626) H25B(0.0735)
 H67(-0.1598) H19A(-0.5305) H19B(-0.6422) H44A(-0.4265) H44B(-0.4128) H50A(-
 0.7025) H50B(-0.8157) H50C(-0.7772) H63A(-0.0009) H63B(-0.0597) H63C(-0.0326)
 H27A(0.1751) H27B(0.2529) H16A(-0.5414) H16B(-0.5937) H16C(-0.6671) H53A(-
 0.3904) H53B(-0.3767) H68A(-0.0653) H68B(-0.1783) H68C(-0.0954) H61(0.1224)
 H64(-0.1811) H45A(-0.5684) H45B(-0.5501) H20A(-0.441) H20B(-0.5527) H20C(-
 0.5189) H31A(0.0504) H31B(-0.0745) H30A(0.0459) H30B(-0.0775) H8A(-0.1233)
 H8B(-0.05) H8C(-0.1755) H28A(0.1878) H28B(0.2329) H28C(0.1077) H42A(-0.3919)
 H42B(-0.4638) H42C(-0.5118) H11A(-0.5213) H11B(-0.3945) H69A(-0.3209) H69B(-
 0.2892) H69C(-0.2503) H55(-0.5051) H58(-0.6584) H66A(-0.1726) H66B(-0.0852)
 H66C(-0.2085) H32A(-0.0475) H32B(-0.1008) H32C(0.0239) H57A(-0.3437) H57B(-
 0.4656) H57C(-0.3814) H36A(-0.3047) H36B(-0.3598) H34A(-0.1891) H34B(-0.1894)
 H34C(-0.1899) H34D(-0.1989) H54A(-0.4359) H54B(-0.5375) H54C(-0.5267) H12A(-
 0.4518) H12B(-0.3871) H12C(-0.5139) H60A(-0.8508) H60B(-0.8521) H60C(-0.9331)
 H65A(-0.0516) H65B(-0.1311) H65C(-0.1735) H59A(-0.7387) H59B(-0.7757) H59C(-
 0.8621) H56A(-0.2645) H56B(-0.2127) H56C(-0.2624) H46A(-0.3938) H46B(-0.4639)
 H46C(-0.3769) H37A(-0.3296) H37B(-0.403) H37C(-0.28) H35A(-0.2666) H35B(-
 0.3144) H38A(-0.4075) H38B(-0.4468) H38C(-0.3671)
 Fixed Z: H5(-0.4596) H6(-0.5546) H1(-0.5381) H4(-0.6698) H2A(-0.3951) H2B(-
 0.4528) H3A(-0.148) H3B(-0.2089) H1A(-0.3567) H1B(-0.2375) H29A(-0.905) H29B(-
 0.8716) H33A(-1.0941) H33B(-1.021) H22A(-0.7196) H22B(-0.741) H23A(-0.6135)
 H23B(-0.6314) H62A(-0.4596) H62B(-0.3881) H62C(-0.357) H39A(-0.9688) H39B(-
 0.8817) H9A(-0.3256) H9B(-0.4126) H10A(-0.3109) H10B(-0.379) H47A(-1.052)
 H47B(-1.0271) H13A(-0.5403) H13B(-0.5908) H14A(-0.6467) H14B(-0.6913) H17A(-
 0.5085) H17B(-0.6247) H18A(-0.444) H18B(-0.5597) H21A(-0.8073) H21B(-0.8331)
 H15A(-0.7283) H15B(-0.783) H5A(-0.487) H5B(-0.4319) H51A(-0.9419) H51B(-
 0.8589) H24A(-0.4599) H24B(-0.511) H24C(-0.5334) H6A(-0.2659) H6B(-0.3196)
 H49A(-0.8285) H49B(-0.9563) H7A(-0.3559) H7B(-0.2297) H48A(-0.8368) H48B(-
 0.8647) H41A(-0.9371) H41B(-0.8707) H26A(-0.8986) H26B(-1.0258) H52A(-1.0394)
 H52B(-0.9515) H43A(-1.1535) H43B(-1.1653) H25A(-0.9043) H25B(-1.0295) H67(-
 0.5152) H19A(-0.631) H19B(-0.6426) H44A(-1.1063) H44B(-1.1219) H50A(-0.8537)
 H50B(-0.9026) H50C(-0.9803) H63A(-0.3708) H63B(-0.4338) H63C(-0.3144) H27A(-
 1.0466) H27B(-0.9213) H16A(-0.8306) H16B(-0.8812) H16C(-0.9116) H53A(-0.8142)
 H53B(-0.91) H68A(-0.6764) H68B(-0.7717) H68C(-0.682) H61(-0.1754) H64(-0.8595)
 H45A(-1.2936) H45B(-1.3084) H20A(-0.4465) H20B(-0.4579) H20C(-0.5208) H31A(-
 0.9633) H31B(-1.0154) H30A(-1.0506) H30B(-1.0939) H8A(-0.2316) H8B(-0.2799)
 H8C(-0.3588) H28A(-0.9505) H28B(-1.0252) H28C(-1.0755) H42A(-0.9536) H42B(-
 1.0695) H42C(-0.9969) H11A(-0.2427) H11B(-0.173) H69A(-0.7323) H69B(-0.6103)
 H69C(-0.6478) H55(-0.6326) H58(-0.595) H66A(-0.8595) H66B(-0.8819) H66C(-
 0.9738) H32A(-1.1205) H32B(-1.1916) H32C(-1.135) H57A(-0.6383) H57B(-0.6745)
 H57C(-0.5747) H36A(-1.1289) H36B(-1.1025) H34A(-1.0204) H34B(-0.9539) H34C(-
 1.0162) H34D(-0.9609) H54A(-0.8545) H54B(-0.8772) H54C(-0.975) H12A(-0.106)
 H12B(-0.1531) H12C(-0.2215) H60A(-0.7386) H60B(-0.8162) H60C(-0.7771) H65A(-
 1.0064) H65B(-1.0609) H65C(-1.097) H59A(-0.5099) H59B(-0.5403) H59C(-0.5859)
 H56A(-0.3965) H56B(-0.4536) H56C(-0.3994) H46A(-1.255) H46B(-1.3714) H46C(-
 1.2716) H37A(-1.211) H37B(-1.2806) H37C(-1.2404) H35A(-1.1829) H35B(-1.1238)
 H38A(-1.1314) H38B(-1.2483) H38C(-1.2016)
;
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mo3 Mo -0.01989(3) 0.25638(3) -0.38791(3) 0.01205(10) Uani 1 d . . .
Mo2 Mo 0.00691(3) 0.13128(3) -0.63417(3) 0.01112(9) Uani 1 d . . .
Mo4 Mo -0.02262(3) 0.12051(3) -0.25060(3) 0.01282(10) Uani 1 d . . .
Mn1 Mn 0.00397(7) 0.00479(9) -0.49751(8) 0.01168(13) Uani 1 d . . .
Mo6 Mo 0.01360(3) -0.25281(3) -0.61979(3) 0.01197(10) Uani 1 d . . .
Mo5 Mo 0.00400(3) -0.12814(3) -0.36661(3) 0.01173(10) Uani 1 d . . .
Mo1 Mo 0.01767(3) -0.12479(3) -0.75102(3) 0.01023(9) Uani 1 d . . .
Br Br -0.30427(4) -0.09595(5) -0.62309(4) 0.02533(12) Uani 1 d . . .
O5 O -0.0878(3) 0.0903(3) -0.4221(3) 0.0110(8) Uani 1 d . . .
H5 H -0.1660 0.0588 -0.4596 0.10(3) Uiso 1 calc . . R
O20 O 0.0753(3) 0.1592(3) -0.1309(3) 0.0209(9) Uani 1 d . . .
O9 O 0.0637(3) 0.2427(3) -0.2588(3) 0.0117(8) Uani 1 d . . .
O18 O 0.0801(3) 0.3692(3) -0.3412(3) 0.0189(9) Uani 1 d . . .
O10 O -0.0837(3) -0.0267(3) -0.3148(3) 0.0133(8) Uani 1 d . . .
O2 O 0.0844(3) 0.1453(3) -0.4634(3) 0.0105(8) Uani 1 d . . .
O14 O 0.1236(3) -0.1714(3) -0.7839(3) 0.0171(9) Uani 1 d . . .
O24 O -0.0829(3) -0.3619(3) -0.6538(3) 0.0180(8) Uani 1 d . . .
O13 O -0.0721(3) -0.1571(3) -0.8725(3) 0.0167(9) Uani 1 d . . .
O3 O 0.0817(3) 0.0345(3) -0.3523(3) 0.0121(8) Uani 1 d . . .
O6 O -0.0762(3) -0.1336(3) -0.5247(3) 0.0103(8) Uani 1 d . . .
H6 H -0.1553 -0.1548 -0.5546 0.09(3) Uiso 1 calc . . R
O1 O 0.0933(3) -0.0799(3) -0.5728(3) 0.0097(8) Uani 1 d . . .
H1 H 0.1720 -0.0513 -0.5381 0.10(3) Uiso 1 calc . . R
O8 O -0.0790(3) 0.1960(3) -0.5380(3) 0.0134(8) Uani 1 d . . .
O4 O -0.0743(2) -0.0205(3) -0.6423(3) 0.0106(8) Uani 1 d . . .
H4 H -0.1534 -0.0453 -0.6698 0.10(3) Uiso 1 calc . . R
O12 O -0.0556(3) -0.2342(3) -0.7356(3) 0.0136(8) Uani 1 d . . .
O11 O 0.0821(3) -0.1891(3) -0.4631(3) 0.0147(8) Uani 1 d . . .
O7 O 0.0851(3) 0.0283(3) -0.6867(3) 0.0130(8) Uani 1 d . . .
O19 O -0.1224(3) 0.1760(3) -0.2156(3) 0.0194(9) Uani 1 d . . .
O17 O -0.1196(3) 0.3016(3) -0.3417(3) 0.0206(9) Uani 1 d . . .
O23 O 0.1162(3) -0.3029(3) -0.6593(3) 0.0188(9) Uani 1 d . . .
O21 O -0.0824(3) -0.2401(3) -0.3942(3) 0.0204(8) Uani 1 d . . .
O15 O -0.0824(3) 0.1067(3) -0.7519(3) 0.0190(9) Uani 1 d . . .
O16 O 0.1063(3) 0.2456(3) -0.5858(3) 0.0168(8) Uani 1 d . . .
O22 O 0.1015(3) -0.0825(3) -0.2443(3) 0.0175(8) Uani 1 d . . .
C2 C 0.1986(3) 0.1828(4) -0.4071(3) 0.0122(9) Uani 1 d . . .
H2A H 0.2262 0.2532 -0.3951 0.015 Uiso 1 calc . . R
H2B H 0.2329 0.1334 -0.4528 0.015 Uiso 1 calc . . R
C3 C 0.1813(3) 0.2733(4) -0.2190(3) 0.0174(10) Uani 1 d . . .
H3A H 0.2066 0.2816 -0.1480 0.021 Uiso 1 calc . . R
H3B H 0.2078 0.3430 -0.2089 0.021 Uiso 1 calc . . R
C1 C 0.1969(3) 0.0825(4) -0.3085(3) 0.0126(9) Uani 1 d . . .
H1A H 0.2297 0.0336 -0.3567 0.015 Uiso 1 calc . . R
H1B H 0.2254 0.0913 -0.2375 0.015 Uiso 1 calc . . R
C4 C 0.2291(3) 0.1919(4) -0.2955(3) 0.0147(10) Uani 1 d . . .
N3 N 0.1869(3) 0.0112(3) -0.9338(3) 0.0132(8) Uani 1 d . . .
C29 C 0.0746(3) 0.0204(4) -0.9279(4) 0.0150(10) Uani 1 d . . .
H29A H 0.0486 -0.0264 -0.9050 0.018 Uiso 1 calc . . R
H29B H 0.0816 0.0942 -0.8716 0.018 Uiso 1 calc . . R
C33 C 0.1800(4) -0.1019(4) -1.0240(4) 0.0184(10) Uani 1 d A . .
H33A H 0.1436 -0.1114 -1.0941 0.022 Uiso 1 calc . . R
H33B H 0.2529 -0.1066 -1.0210 0.022 Uiso 1 calc . . R
C22 C 0.2895(3) 0.1484(4) -0.7279(3) 0.0155(10) Uani 1 d . . .
H22A H 0.2255 0.1723 -0.7196 0.019 Uiso 1 calc . . R
H22B H 0.3333 0.1952 -0.7410 0.019 Uiso 1 calc . . R
C23 C 0.3534(3) 0.1564(4) -0.6235(3) 0.0181(10) Uani 1 d . . .
H23A H 0.3107 0.1061 -0.6135 0.022 Uiso 1 calc . . R
H23B H 0.4188 0.1353 -0.6314 0.022 Uiso 1 calc . . R
N2 N 0.1939(3) -0.4467(3) -0.4730(3) 0.0115(8) Uani 1 d . . .
N7 N -0.3850(4) 0.0965(4) -0.3192(4) 0.0270(12) Uani 1 d . . .
C62 C -0.3956(6) 0.1407(6) -0.3865(5) 0.0465(19) Uani 1 d . . .
H62A H -0.4428 0.0861 -0.4596 0.070 Uiso 1 calc . . GR
H62B H -0.3259 0.1646 -0.3881 0.070 Uiso 1 calc . . GR
H62C H -0.4254 0.2009 -0.3570 0.070 Uiso 1 calc . . GR
N4 N -0.1496(3) -0.5146(4) -1.0054(3) 0.0167(9) Uani 1 d . . .
C39 C -0.0360(3) -0.4402(4) -0.9597(3) 0.0152(10) Uani 1 d . . .
H39A H -0.0412 -0.3800 -0.9688 0.018 Uiso 1 calc . . R
H39B H -0.0073 -0.4108 -0.8817 0.018 Uiso 1 calc . . R
C9 C 0.2207(3) -0.4702(4) -0.3823(3) 0.0145(10) Uani 1 d . . .
H9A H 0.1939 -0.4239 -0.3256 0.017 Uiso 1 calc . . R
H9B H 0.1817 -0.5445 -0.4126 0.017 Uiso 1 calc . . R
C10 C 0.3396(3) -0.4546(4) -0.3288(4) 0.0178(10) Uani 1 d . . .
H10A H 0.3823 -0.3861 -0.3109 0.021 Uiso 1 calc . . R
H10B H 0.3637 -0.5122 -0.3790 0.021 Uiso 1 calc . . R
C47 C -0.1477(4) -0.6151(4) -1.0015(4) 0.0168(10) Uani 1 d . . .
H47A H -0.1134 -0.6584 -1.0520 0.020 Uiso 1 calc . . R
H47B H -0.2216 -0.6576 -1.0271 0.020 Uiso 1 calc . . R
C13 C 0.2231(3) -0.5303(4) -0.5672(3) 0.0139(9) Uani 1 d . . .
H13A H 0.2991 -0.5247 -0.5403 0.017 Uiso 1 calc . . R
H13B H 0.1823 -0.6019 -0.5908 0.017 Uiso 1 calc . . R
C14 C 0.2020(4) -0.5198(4) -0.6663(3) 0.0161(10) Uani 1 d . . .
H14A H 0.2488 -0.4525 -0.6467 0.019 Uiso 1 calc . . R
H14B H 0.1276 -0.5195 -0.6913 0.019 Uiso 1 calc . . R
C17 C -0.0019(3) -0.5662(4) -0.5600(4) 0.0194(10) Uani 1 d . . .
H17A H 0.0126 -0.5893 -0.5085 0.023 Uiso 1 calc . . R
H17B H 0.0125 -0.6171 -0.6247 0.023 Uiso 1 calc . . R
C40 C 0.0438(4) -0.4917(4) -1.0110(4) 0.0182(11) Uani 1 d . . .
H40 H 0.023(4) -0.511(4) -1.074(4) 0.022 Uiso 1 d . . R
C18 C 0.0736(3) -0.4536(4) -0.5078(4) 0.0155(10) Uani 1 d . . .
H18A H 0.0579 -0.4031 -0.4440 0.019 Uiso 1 calc . . R
H18B H 0.0586 -0.4311 -0.5597 0.019 Uiso 1 calc . . R
C21 C 0.2569(3) 0.0327(4) -0.8245(3) 0.0142(10) Uani 1 d . . .
H21A H 0.2182 -0.0134 -0.8073 0.017 Uiso 1 calc . . R
H21B H 0.3221 0.0113 -0.8331 0.017 Uiso 1 calc . . R
C15 C 0.2242(4) -0.6158(4) -0.7575(4) 0.0201(11) Uani 1 d . . .
H15A H 0.2948 -0.6220 -0.7283 0.024 Uiso 1 calc . . R
H15B H 0.1708 -0.6819 -0.7830 0.024 Uiso 1 calc . . R
C5 C 0.2585(3) -0.3343(4) -0.4335(3) 0.0141(9) Uani 1 d . . .
H5A H 0.2279 -0.3167 -0.4870 0.017 Uiso 1 calc . . R
H5B H 0.3318 -0.3362 -0.4319 0.017 Uiso 1 calc . . R
C51 C -0.2110(3) -0.4475(4) -0.9350(4) 0.0177(10) Uani 1 d . . .
H51A H -0.2125 -0.3857 -0.9419 0.021 Uiso 1 calc . . R
H51B H -0.1713 -0.4201 -0.8589 0.021 Uiso 1 calc . . R
C24 C 0.3835(4) 0.2696(5) -0.5227(4) 0.0268(13) Uani 1 d . . .
H24A H 0.4272 0.2717 -0.4599 0.040 Uiso 1 calc . . GR
H24B H 0.3190 0.2886 -0.5110 0.040 Uiso 1 calc . . GR
H24C H 0.4232 0.3201 -0.5334 0.040 Uiso 1 calc . . GR
C6 C 0.2639(4) -0.2439(4) -0.3219(4) 0.0184(10) Uani 1 d . . .
H6A H 0.3031 -0.2549 -0.2659 0.022 Uiso 1 calc . . R
H6B H 0.1913 -0.2450 -0.3196 0.022 Uiso 1 calc . . R
O29 O 0.3078(3) -0.0403(3) -0.5206(3) 0.0293(9) Uani 1 d . . .
C49 C -0.0993(4) -0.7017(5) -0.8951(4) 0.0241(13) Uani 1 d . . .
H49A H -0.0489 -0.6892 -0.8285 0.029 Uiso 1 calc . . R
H49B H -0.0795 -0.7514 -0.9563 0.029 Uiso 1 calc . . R
C7 C 0.3206(4) -0.1334(4) -0.2985(4) 0.0214(11) Uani 1 d . . .
H7A H 0.2814 -0.1241 -0.3559 0.026 Uiso 1 calc . . R
H7B H 0.3170 -0.0768 -0.2297 0.026 Uiso 1 calc . . R
C48 C -0.0893(4) -0.5936(4) -0.8892(4) 0.0203(11) Uani 1 d . . .
H48A H -0.1205 -0.5478 -0.8368 0.024 Uiso 1 calc . . R
H48B H -0.0137 -0.5561 -0.8647 0.024 Uiso 1 calc . . R
N9 N 0.3787(3) -0.1684(4) -0.6295(4) 0.0196(10) Uani 1 d . . .
C41 C 0.1564(3) -0.4095(4) -0.9439(4) 0.0189(10) Uani 1 d . . .
H41A H 0.1519 -0.3414 -0.9371 0.023 Uiso 1 calc . . R
H41B H 0.1786 -0.3966 -0.8707 0.023 Uiso 1 calc . . R
C26 C 0.3456(3) 0.0945(4) -0.9664(4) 0.0191(11) Uani 1 d . . .
H26A H 0.3952 0.1088 -0.8986 0.023 Uiso 1 calc . . R
H26B H 0.3452 0.0250 -1.0258 0.023 Uiso 1 calc . . R
C52 C -0.3271(3) -0.5079(4) -0.9630(4) 0.0219(11) Uani 1 d . . .
H52A H -0.3679 -0.5376 -1.0394 0.026 Uiso 1 calc . . R
H52B H -0.3272 -0.5671 -0.9515 0.026 Uiso 1 calc . . R
C43 C -0.2029(4) -0.5528(4) -1.1247(3) 0.0193(11) Uani 1 d . . .
H43A H -0.2716 -0.6057 -1.1535 0.023 Uiso 1 calc . . R
H43B H -0.1579 -0.5894 -1.1653 0.023 Uiso 1 calc . . R
C25 C 0.2322(3) 0.0908(4) -0.9599(4) 0.0170(10) Uani 1 d . . .
H25A H 0.2330 0.1626 -0.9043 0.020 Uiso 1 calc . . R
H25B H 0.1834 0.0735 -1.0295 0.020 Uiso 1 calc . . R
C67 C 0.3368(4) -0.1243(5) -0.5512(4) 0.0255(12) Uani 1 d . . .
H67 H 0.3283 -0.1598 -0.5152 0.031 Uiso 1 calc . . R
C19 C -0.1219(3) -0.5678(4) -0.5925(4) 0.0237(12) Uani 1 d . . .
H19A H -0.1325 -0.5305 -0.6310 0.028 Uiso 1 calc . . R
H19B H -0.1658 -0.6422 -0.6426 0.028 Uiso 1 calc . . R
O28 O -0.3947(3) 0.2436(3) -0.1705(3) 0.0324(9) Uani 1 d . . .
N8 N -0.4224(3) -0.1498(4) -0.9532(4) 0.0308(12) Uani 1 d . . .
O27 O -0.5914(3) -0.1595(4) -0.9402(3) 0.0503(14) Uani 1 d . . .
C44 C -0.2229(4) -0.4646(5) -1.1468(4) 0.0260(12) Uani 1 d . . .
H44A H -0.2672 -0.4265 -1.1063 0.031 Uiso 1 calc . . R
H44B H -0.1546 -0.4128 -1.1219 0.031 Uiso 1 calc . . R
C50 C -0.2146(4) -0.7543(5) -0.9093(4) 0.0323(13) Uani 1 d . . .
H50A H -0.2379 -0.7025 -0.8537 0.048 Uiso 1 calc . . GR
H50B H -0.2145 -0.8157 -0.9026 0.048 Uiso 1 calc . . GR
H50C H -0.2631 -0.7772 -0.9803 0.048 Uiso 1 calc . . GR
C63 C -0.3616(4) -0.0081(5) -0.3633(4) 0.0310(13) Uani 1 d . . .
H63A H -0.2917 -0.0009 -0.3708 0.047 Uiso 1 calc . . GR
H63B H -0.4154 -0.0597 -0.4338 0.047 Uiso 1 calc . . GR
H63C H -0.3624 -0.0326 -0.3144 0.047 Uiso 1 calc . . GR
C27 C 0.3830(4) 0.1827(5) -0.9860(4) 0.0245(12) Uani 1 d . . .
H27A H 0.3272 0.1751 -1.0466 0.029 Uiso 1 calc . . R
H27B H 0.3943 0.2529 -0.9213 0.029 Uiso 1 calc . . R
N1 N 0.3538(4) 0.2372(5) -0.2440(4) 0.0430(14) Uani 1 d . . D
H1C H 0.398(4) 0.202(5) -0.281(4) 0.064 Uiso 1 d . . DR
H1D H 0.374(5) 0.234(6) -0.181(4) 0.064 Uiso 1 d . . DR
C16 C 0.2206(4) -0.6033(5) -0.8542(4) 0.0287(13) Uani 1 d . . .
H16A H 0.2774 -0.5414 -0.8306 0.043 Uiso 1 calc . . GR
H16B H 0.1520 -0.5937 -0.8812 0.043 Uiso 1 calc . . GR
H16C H 0.2300 -0.6671 -0.9116 0.043 Uiso 1 calc . . GR
C53 C -0.3790(4) -0.4292(5) -0.8899(4) 0.0277(13) Uani 1 d . . .
H53A H -0.3312 -0.3904 -0.8142 0.033 Uiso 1 calc . . R
H53B H -0.3890 -0.3767 -0.9100 0.033 Uiso 1 calc . . R
C68 C 0.3877(4) -0.1230(5) -0.6955(5) 0.0296(15) Uani 1 d . . .
H68A H 0.3539 -0.0653 -0.6764 0.044 Uiso 1 calc . . GR
H68B H 0.3525 -0.1783 -0.7717 0.044 Uiso 1 calc . . GR
H68C H 0.4626 -0.0954 -0.6820 0.044 Uiso 1 calc . . GR
C61 C -0.3822(4) 0.1541(5) -0.2163(4) 0.0272(12) Uani 1 d . . .
H61 H -0.3694 0.1224 -0.1754 0.033 Uiso 1 calc . . R
C64 C -0.4984(4) -0.1649(5) -0.9132(4) 0.0340(14) Uani 1 d . . .
H64 H -0.4791 -0.1811 -0.8595 0.041 Uiso 1 calc . . R
C45 C -0.2794(4) -0.5142(5) -1.2686(4) 0.0312(14) Uani 1 d . . .
H45A H -0.3460 -0.5684 -1.2936 0.037 Uiso 1 calc . . R
H45B H -0.2337 -0.5501 -1.3084 0.037 Uiso 1 calc . . R
C20 C -0.1600(4) -0.5153(5) -0.4956(4) 0.0278(13) Uani 1 d . . .
H20A H -0.1181 -0.4410 -0.4465 0.042 Uiso 1 calc . . GR
H20B H -0.1511 -0.5527 -0.4579 0.042 Uiso 1 calc . . GR
H20C H -0.2349 -0.5189 -0.5208 0.042 Uiso 1 calc . . GR
O25 O -0.4461(3) -0.6929(4) -0.7344(3) 0.0556(13) Uani 1 d . . .
O26 O -0.5300(3) -0.4257(4) -0.5094(4) 0.0526(13) Uani 1 d . . .
N6 N -0.3721(3) -0.7828(4) -0.6617(4) 0.0307(11) Uani 1 d . . .
N5 N -0.3815(3) -0.3712(4) -0.5398(4) 0.0262(10) Uani 1 d . . .
C31 C -0.1206(4) -0.0165(5) -1.0268(4) 0.0269(13) Uani 1 d . . .
H31A H -0.1193 0.0504 -0.9633 0.032 Uiso 1 calc . . R
H31B H -0.1402 -0.0745 -1.0154 0.032 Uiso 1 calc . . R
C30 C -0.0103(4) -0.0087(5) -1.0342(4) 0.0257(13) Uani 1 d . . .
H30A H 0.0079 0.0459 -1.0506 0.031 Uiso 1 calc . . R
H30B H -0.0097 -0.0775 -1.0939 0.031 Uiso 1 calc . . R
C8 C 0.4387(4) -0.1192(5) -0.2915(4) 0.0298(13) Uani 1 d . . .
H8A H 0.4793 -0.1233 -0.2316 0.045 Uiso 1 calc . . GR
H8B H 0.4677 -0.0500 -0.2799 0.045 Uiso 1 calc . . GR
H8C H 0.4433 -0.1755 -0.3588 0.045 Uiso 1 calc . . GR
C28 C 0.4870(4) 0.1773(5) -1.0117(5) 0.0332(14) Uani 1 d . . .
H28A H 0.5433 0.1878 -0.9505 0.050 Uiso 1 calc . . GR
H28B H 0.5072 0.2329 -1.0252 0.050 Uiso 1 calc . . GR
H28C H 0.4762 0.1077 -1.0755 0.050 Uiso 1 calc . . GR
C42 C 0.2423(4) -0.4479(4) -0.9959(4) 0.0244(12) Uani 1 d . . .
H42A H 0.3096 -0.3919 -0.9536 0.037 Uiso 1 calc . . GR
H42B H 0.2193 -0.4638 -1.0695 0.037 Uiso 1 calc . . GR
H42C H 0.2518 -0.5118 -0.9969 0.037 Uiso 1 calc . . GR
C11 C 0.3543(4) -0.4560(5) -0.2249(4) 0.0302(14) Uani 1 d . . .
H11A H 0.3052 -0.5213 -0.2427 0.036 Uiso 1 calc . . R
H11B H 0.3357 -0.3945 -0.1730 0.036 Uiso 1 calc . . R
C69 C 0.4126(4) -0.2653(5) -0.6573(4) 0.0301(13) Uani 1 d . . .
H69A H 0.3718 -0.3209 -0.7323 0.045 Uiso 1 calc . . GR
H69B H 0.4004 -0.2892 -0.6103 0.045 Uiso 1 calc . . GR
H69C H 0.4881 -0.2503 -0.6478 0.045 Uiso 1 calc . . GR
C55 C -0.4719(4) -0.4396(5) -0.5654(5) 0.0352(15) Uani 1 d . . .
H55 H -0.4943 -0.5051 -0.6326 0.042 Uiso 1 calc . . R
C58 C -0.4164(4) -0.7066(5) -0.6604(5) 0.0344(14) Uani 1 d . . .
H58 H -0.4254 -0.6584 -0.5950 0.041 Uiso 1 calc . . R
C66 C -0.3139(4) -0.1544(5) -0.9138(4) 0.0347(14) Uani 1 d . . .
H66A H -0.3084 -0.1726 -0.8595 0.052 Uiso 1 calc . . GR
H66B H -0.2638 -0.0852 -0.8819 0.052 Uiso 1 calc . . GR
H66C H -0.2972 -0.2085 -0.9738 0.052 Uiso 1 calc . . GR
C32 C -0.2064(4) -0.0371(6) -1.1277(4) 0.0360(16) Uani 1 d . . .
H32A H -0.2762 -0.0475 -1.1205 0.054 Uiso 1 calc . . GR
H32B H -0.2053 -0.1008 -1.1916 0.054 Uiso 1 calc . . GR
H32C H -0.1920 0.0239 -1.1350 0.054 Uiso 1 calc . . GR
C57 C -0.3206(4) -0.3922(6) -0.6130(4) 0.0376(16) Uani 1 d . . .
H57A H -0.3243 -0.3437 -0.6383 0.056 Uiso 1 calc . . GR
H57B H -0.3504 -0.4656 -0.6745 0.056 Uiso 1 calc . . GR
H57C H -0.2465 -0.3814 -0.5747 0.056 Uiso 1 calc . . GR
C36 C 0.1135(6) -0.3046(6) -1.1182(5) 0.0267(12) Uani 0.836(8) d A 1 D
H36A H 0.1829 -0.3047 -1.1289 0.032 Uiso 0.836(8) calc A 1 R
H36B H 0.0955 -0.3598 -1.1025 0.032 Uiso 0.836(8) calc A 1 R
C34 C 0.1225(5) -0.1949(4) -1.0211(4) 0.0350(14) Uani 1 d . . D
H34A H 0.0506 -0.1891 -1.0204 0.042 Uiso 0.836(8) calc A 1 R
H34B H 0.1614 -0.1894 -0.9539 0.042 Uiso 0.836(8) calc A 1 R
H34C H 0.0516 -0.1899 -1.0162 0.042 Uiso 0.164(8) calc A 2 R
H34D H 0.1645 -0.1989 -0.9609 0.042 Uiso 0.164(8) calc A 2 R
C54 C -0.4873(4) -0.4877(5) -0.9001(5) 0.0387(16) Uani 1 d . . .
H54A H -0.5187 -0.4359 -0.8545 0.058 Uiso 1 calc . . GR
H54B H -0.4771 -0.5375 -0.8772 0.058 Uiso 1 calc . . GR
H54C H -0.5346 -0.5267 -0.9750 0.058 Uiso 1 calc . . GR
C12 C 0.4696(4) -0.4518(6) -0.1714(4) 0.0385(16) Uani 1 d . . .
H12A H 0.4750 -0.4518 -0.1060 0.058 Uiso 1 calc . . GR
H12B H 0.5186 -0.3871 -0.1531 0.058 Uiso 1 calc . . GR
H12C H 0.4877 -0.5139 -0.2215 0.058 Uiso 1 calc . . GR
C60 C -0.3497(5) -0.8613(6) -0.7564(5) 0.0482(17) Uani 1 d . . .
H60A H -0.2731 -0.8508 -0.7386 0.072 Uiso 1 calc . . GR
H60B H -0.3771 -0.8521 -0.8162 0.072 Uiso 1 calc . . GR
H60C H -0.3840 -0.9331 -0.7771 0.072 Uiso 1 calc . . GR
C65 C -0.4462(5) -0.1244(7) -1.0363(5) 0.054(2) Uani 1 d . . .
H65A H -0.4057 -0.0516 -1.0064 0.081 Uiso 1 calc . . GR
H65B H -0.5220 -0.1311 -1.0609 0.081 Uiso 1 calc . . GR
H65C H -0.4268 -0.1735 -1.0970 0.081 Uiso 1 calc . . GR
C59 C -0.3391(5) -0.7905(7) -0.5664(5) 0.053(2) Uani 1 d . . .
H59A H -0.3613 -0.7387 -0.5099 0.080 Uiso 1 calc . . GR
H59B H -0.2619 -0.7757 -0.5403 0.080 Uiso 1 calc . . GR
H59C H -0.3721 -0.8621 -0.5859 0.080 Uiso 1 calc . . GR
C56 C -0.3409(5) -0.2695(6) -0.4392(5) 0.0477(18) Uani 1 d . . .
H56A H -0.3865 -0.2645 -0.3965 0.071 Uiso 1 calc . . GR
H56B H -0.3399 -0.2127 -0.4536 0.071 Uiso 1 calc . . GR
H56C H -0.2689 -0.2624 -0.3994 0.071 Uiso 1 calc . . GR
C46 C -0.3051(5) -0.4293(6) -1.2940(5) 0.0416(16) Uani 1 d . . .
H46A H -0.3507 -0.3938 -1.2550 0.062 Uiso 1 calc . . GR
H46B H -0.3417 -0.4639 -1.3714 0.062 Uiso 1 calc . . GR
H46C H -0.2392 -0.3769 -1.2716 0.062 Uiso 1 calc . . GR
C37 C 0.0287(5) -0.3318(6) -1.2220(4) 0.0267(12) Uani 0.836(8) d A 1 D
H37A H -0.0396 -0.3296 -1.2110 0.040 Uiso 0.836(8) calc A 1 GR
H37B H 0.0229 -0.4030 -1.2806 0.040 Uiso 0.836(8) calc A 1 GR
H37C H 0.0489 -0.2800 -1.2404 0.040 Uiso 0.836(8) calc A 1 GR
C35 C 0.115(3) -0.2908(19) -1.1327(18) 0.0267(12) Uani 0.164(8) d A 2 D
H35A H 0.1129 -0.2666 -1.1829 0.032 Uiso 0.164(8) calc A 2 R
H35B H 0.1800 -0.3144 -1.1238 0.032 Uiso 0.164(8) calc A 2 R
C38 C 0.017(2) -0.387(2) -1.183(2) 0.0267(12) Uani 0.164(8) d A 2 D
H38A H 0.0149 -0.4075 -1.1314 0.040 Uiso 0.164(8) calc A 2 GR
H38B H 0.0210 -0.4468 -1.2483 0.040 Uiso 0.164(8) calc A 2 GR
H38C H -0.0478 -0.3671 -1.2016 0.040 Uiso 0.164(8) calc A 2 GR
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'
Mn Mn 0.3368 0.7283 '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
O5 Mo3 O2 70.51(12) . .
O9 Mo3 O5 69.92(13) . .
O9 Mo3 O2 77.42(13) . .
O18 Mo3 O5 155.17(15) . .
O18 Mo3 O9 90.12(15) . .
O18 Mo3 O2 91.32(16) . .
O18 Mo3 O8 104.97(16) . .
O8 Mo3 O5 86.95(15) . .
O8 Mo3 O9 148.58(15) . .
O8 Mo3 O2 74.88(13) . .
O17 Mo3 O5 91.96(17) . .
O17 Mo3 O9 98.72(15) . .
O17 Mo3 O18 105.97(19) . .
O17 Mo3 O2 162.37(17) . .
O17 Mo3 O8 103.17(15) . .
O8 Mo2 O2 70.66(12) . .
O8 Mo2 O4 81.28(14) . .
O4 Mo2 O2 69.80(11) . .
O7 Mo2 O2 84.14(13) . .
O7 Mo2 O8 148.35(14) . .
O7 Mo2 O4 72.01(14) . .
O15 Mo2 O2 162.94(14) . .
O15 Mo2 O8 97.08(14) . .
O15 Mo2 O4 97.20(16) . .
O15 Mo2 O7 102.73(16) . .
O15 Mo2 O16 106.20(17) . .
O16 Mo2 O2 87.90(14) . .
O16 Mo2 O8 99.35(16) . .
O16 Mo2 O4 156.28(13) . .
O16 Mo2 O7 98.51(15) . .
O5 Mo4 O3 70.21(11) . .
O20 Mo4 O5 155.37(15) . .
O20 Mo4 O9 90.74(16) . .
O20 Mo4 O10 104.62(17) . .
O20 Mo4 O3 91.58(15) . .
O9 Mo4 O5 69.61(13) . .
O9 Mo4 O3 77.23(14) . .
O10 Mo4 O5 86.88(14) . .
O10 Mo4 O9 148.17(14) . .
O10 Mo4 O3 74.68(14) . .
O19 Mo4 O5 91.43(14) . .
O19 Mo4 O20 106.52(18) . .
O19 Mo4 O9 98.50(17) . .
O19 Mo4 O10 103.40(17) . .
O19 Mo4 O3 161.55(14) . .
O2 Mn1 O5 83.62(15) . .
O2 Mn1 O6 177.38(17) . .
O2 Mn1 O4 85.86(14) . .
O3 Mn1 O5 84.02(14) . .
O3 Mn1 O2 92.70(15) . .
O3 Mn1 O6 85.02(14) . .
O3 Mn1 O1 96.40(14) . .
O3 Mn1 O4 178.3(2) . .
O6 Mn1 O5 94.85(15) . .
O1 Mn1 O5 179.55(17) . .
O1 Mn1 O2 96.51(15) . .
O1 Mn1 O6 85.03(15) . .
O1 Mn1 O4 84.72(13) . .
O4 Mn1 O5 94.86(14) . .
O4 Mn1 O6 96.40(15) . .
O24 Mo6 O6 92.06(15) . .
O24 Mo6 O1 159.79(15) . .
O24 Mo6 O12 98.01(15) . .
O24 Mo6 O11 101.30(16) . .
O24 Mo6 O23 105.33(19) . .
O1 Mo6 O6 70.12(11) . .
O12 Mo6 O6 83.74(13) . .
O12 Mo6 O1 71.38(14) . .
O12 Mo6 O11 148.09(16) . .
O11 Mo6 O6 70.48(13) . .
O11 Mo6 O1 82.11(14) . .
O23 Mo6 O6 160.57(16) . .
O23 Mo6 O1 93.87(16) . .
O23 Mo6 O12 101.96(15) . .
O23 Mo6 O11 97.14(15) . .
O10 Mo5 O3 71.20(13) . .
O10 Mo5 O6 80.06(13) . .
O6 Mo5 O3 69.37(11) . .
O11 Mo5 O10 147.43(14) . .
O11 Mo5 O3 83.67(14) . .
O11 Mo5 O6 71.71(13) . .
O21 Mo5 O10 97.91(16) . .
O21 Mo5 O3 164.47(14) . .
O21 Mo5 O6 98.36(15) . .
O21 Mo5 O11 101.88(17) . .
O21 Mo5 O22 105.33(17) . .
O22 Mo5 O10 99.47(15) . .
O22 Mo5 O3 87.74(15) . .
O22 Mo5 O6 156.10(15) . .
O22 Mo5 O11 99.90(15) . .
O14 Mo1 O1 91.26(14) . .
O14 Mo1 O4 158.19(14) . .
O14 Mo1 O12 101.86(17) . .
O14 Mo1 O7 97.32(17) . .
O13 Mo1 O14 104.69(16) . .
O13 Mo1 O1 162.91(14) . .
O13 Mo1 O4 95.50(14) . .
O13 Mo1 O12 98.80(16) . .
O13 Mo1 O7 100.76(16) . .
O1 Mo1 O4 69.81(11) . .
O12 Mo1 O1 71.43(13) . .
O12 Mo1 O4 82.78(14) . .
O12 Mo1 O7 148.05(14) . .
O7 Mo1 O1 82.91(14) . .
O7 Mo1 O4 70.43(13) . .
Mo3 O5 Mo4 100.69(14) . .
Mn1 O5 Mo3 103.28(14) . .
Mn1 O5 Mo4 102.68(14) . .
Mo4 O9 Mo3 113.45(15) . .
C3 O9 Mo3 119.9(3) . .
C3 O9 Mo4 120.0(3) . .
Mo4 O10 Mo5 119.26(17) . .
Mo3 O2 Mo2 90.10(11) . .
Mn1 O2 Mo3 102.17(14) . .
Mn1 O2 Mo2 100.56(14) . .
C2 O2 Mo3 118.1(3) . .
C2 O2 Mo2 121.7(2) . .
C2 O2 Mn1 118.9(3) . .
Mo4 O3 Mo5 89.70(12) . .
Mn1 O3 Mo4 102.60(13) . .
Mn1 O3 Mo5 101.68(15) . .
C1 O3 Mo4 118.8(3) . .
C1 O3 Mn1 117.3(3) . .
C1 O3 Mo5 121.9(3) . .
Mn1 O6 Mo6 102.02(14) . .
Mn1 O6 Mo5 103.82(14) . .
Mo5 O6 Mo6 92.36(12) . .
Mn1 O1 Mo6 102.81(14) . .
Mn1 O1 Mo1 103.40(14) . .
Mo1 O1 Mo6 91.70(13) . .
Mo3 O8 Mo2 120.17(15) . .
Mo2 O4 Mo1 92.27(12) . .
Mn1 O4 Mo2 103.70(15) . .
Mn1 O4 Mo1 102.06(14) . .
Mo6 O12 Mo1 119.89(17) . .
Mo5 O11 Mo6 119.99(16) . .
Mo2 O7 Mo1 120.25(17) . .
O2 C2 C4 112.4(3) . .
O9 C3 C4 113.8(4) . .
O3 C1 C4 113.4(3) . .
C2 C4 N1 105.8(4) . .
C3 C4 C2 110.8(4) . .
C3 C4 N1 107.6(4) . .
C1 C4 C2 112.2(4) . .
C1 C4 C3 111.4(4) . .
C1 C4 N1 108.7(4) . .
C33 N3 C29 110.5(4) . .
C33 N3 C21 108.6(3) . .
C21 N3 C29 108.1(3) . .
C25 N3 C29 108.8(3) . .
C25 N3 C33 108.3(3) . .
C25 N3 C21 112.5(4) . .
C30 C29 N3 115.6(4) . .
C34 C33 N3 116.5(4) . .
C21 C22 C23 110.1(4) . .
C24 C23 C22 112.5(4) . .
C9 N2 C18 109.0(3) . .
C13 N2 C9 107.2(3) . .
C13 N2 C18 111.7(3) . .
C5 N2 C9 111.1(3) . .
C5 N2 C13 109.3(3) . .
C5 N2 C18 108.5(3) . .
C62 N7 C63 116.7(5) . .
C61 N7 C62 121.4(6) . .
C61 N7 C63 121.3(5) . .
C47 N4 C39 111.5(3) . .
C47 N4 C51 111.2(4) . .
C47 N4 C43 106.8(4) . .
C51 N4 C39 105.9(4) . .
C43 N4 C39 110.4(4) . .
C43 N4 C51 111.1(3) . .
C40 C39 N4 115.8(4) . .
C10 C9 N2 116.1(3) . .
C9 C10 C11 109.0(4) . .
N4 C47 C48 114.9(4) . .
C14 C13 N2 115.0(3) . .
C13 C14 C15 108.6(4) . .
C18 C17 C19 111.9(4) . .
C39 C40 C41 108.1(4) . .
C17 C18 N2 114.3(4) . .
C22 C21 N3 115.9(4) . .
C16 C15 C14 112.0(4) . .
N2 C5 C6 116.3(4) . .
N4 C51 C52 115.2(4) . .
C5 C6 C7 110.5(4) . .
C48 C49 C50 112.6(4) . .
C8 C7 C6 114.2(4) . .
C47 C48 C49 109.6(4) . .
C67 N9 C68 120.5(5) . .
C67 N9 C69 122.5(5) . .
C69 N9 C68 117.0(4) . .
C42 C41 C40 112.8(4) . .
C27 C26 C25 110.0(4) . .
C53 C52 C51 108.9(4) . .
N4 C43 C44 115.7(4) . .
N3 C25 C26 116.0(4) . .
O29 C67 N9 126.7(5) . .
C20 C19 C17 113.3(4) . .
C64 N8 C66 122.5(4) . .
C64 N8 C65 120.0(4) . .
C65 N8 C66 117.4(4) . .
C45 C44 C43 110.2(5) . .
C28 C27 C26 111.8(4) . .
C54 C53 C52 111.5(5) . .
O28 C61 N7 126.3(6) . .
O27 C64 N8 126.4(5) . .
C44 C45 C46 112.0(5) . .
C58 N6 C60 122.7(5) . .
C58 N6 C59 121.8(5) . .
C59 N6 C60 115.4(5) . .
C55 N5 C57 122.6(5) . .
C55 N5 C56 121.0(5) . .
C56 N5 C57 116.3(5) . .
C30 C31 C32 113.6(4) . .
C31 C30 C29 111.8(4) . .
C10 C11 C12 112.7(4) . .
O26 C55 N5 126.3(6) . .
O25 C58 N6 127.1(6) . .
C37 C36 C34 111.9(6) . .
C33 C34 C36 112.7(5) . .
C33 C34 C35 100.2(13) . .
C36 C34 C35 13.7(15) . .
C38 C35 C34 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo3 O5 2.260(4) .
Mo3 O9 2.095(3) .
Mo3 O18 1.707(4) .
Mo3 O2 2.312(3) .
Mo3 O8 1.857(3) .
Mo3 O17 1.691(4) .
Mo2 O2 2.400(3) .
Mo2 O8 1.989(3) .
Mo2 O4 2.299(4) .
Mo2 O7 1.896(4) .
Mo2 O15 1.702(3) .
Mo2 O16 1.711(4) .
Mo4 O5 2.282(3) .
Mo4 O20 1.707(3) .
Mo4 O9 2.088(4) .
Mo4 O10 1.861(4) .
Mo4 O3 2.313(3) .
Mo4 O19 1.693(3) .
Mn1 O5 1.990(3) .
Mn1 O2 1.969(4) .
Mn1 O3 1.958(3) .
Mn1 O6 1.983(4) .
Mn1 O1 1.959(3) .
Mn1 O4 1.980(3) .
Mo6 O24 1.699(4) .
Mo6 O6 2.319(4) .
Mo6 O1 2.318(4) .
Mo6 O12 1.914(3) .
Mo6 O11 1.947(3) .
Mo6 O23 1.715(4) .
Mo5 O10 1.976(3) .
Mo5 O3 2.381(4) .
Mo5 O6 2.298(3) .
Mo5 O11 1.900(3) .
Mo5 O21 1.694(4) .
Mo5 O22 1.707(3) .
Mo1 O14 1.708(3) .
Mo1 O13 1.706(3) .
Mo1 O1 2.310(3) .
Mo1 O4 2.329(3) .
Mo1 O12 1.923(4) .
Mo1 O7 1.952(4) .
O9 C3 1.456(5) .
O2 C2 1.430(5) .
O3 C1 1.442(5) .
C2 C4 1.546(5) .
C3 C4 1.526(6) .
C1 C4 1.521(6) .
C4 N1 1.550(6) .
N3 C29 1.531(5) .
N3 C33 1.519(6) .
N3 C21 1.522(5) .
N3 C25 1.509(6) .
C29 C30 1.527(6) .
C33 C34 1.513(7) .
C22 C23 1.523(6) .
C22 C21 1.515(6) .
C23 C24 1.517(7) .
N2 C9 1.527(5) .
N2 C13 1.522(5) .
N2 C18 1.531(5) .
N2 C5 1.515(6) .
N7 C62 1.429(7) .
N7 C63 1.459(7) .
N7 C61 1.327(6) .
N4 C39 1.525(6) .
N4 C47 1.515(6) .
N4 C51 1.525(5) .
N4 C43 1.516(5) .
C39 C40 1.513(6) .
C9 C10 1.520(6) .
C10 C11 1.522(6) .
C47 C48 1.518(6) .
C13 C14 1.522(5) .
C14 C15 1.530(6) .
C17 C18 1.528(6) .
C17 C19 1.544(6) .
C40 C41 1.539(6) .
C15 C16 1.529(6) .
C5 C6 1.515(6) .
C51 C52 1.530(6) .
C6 C7 1.540(7) .
O29 C67 1.239(6) .
C49 C48 1.541(7) .
C49 C50 1.546(7) .
C7 C8 1.528(6) .
N9 C67 1.320(6) .
N9 C68 1.453(7) .
N9 C69 1.443(7) .
C41 C42 1.538(6) .
C26 C25 1.526(6) .
C26 C27 1.520(7) .
C52 C53 1.521(6) .
C43 C44 1.528(7) .
C19 C20 1.510(7) .
O28 C61 1.209(7) .
N8 C64 1.336(7) .
N8 C66 1.444(6) .
N8 C65 1.437(7) .
O27 C64 1.228(6) .
C44 C45 1.519(6) .
C27 C28 1.517(6) .
C53 C54 1.518(7) .
C45 C46 1.528(8) .
O25 C58 1.199(6) .
O26 C55 1.227(6) .
N6 C58 1.324(7) .
N6 C60 1.449(7) .
N6 C59 1.446(6) .
N5 C55 1.312(7) .
N5 C57 1.444(6) .
N5 C56 1.416(7) .
C31 C30 1.489(6) .
C31 C32 1.518(6) .
C11 C12 1.526(6) .
C36 C34 1.518(7) .
C36 C37 1.508(7) .
C34 C35 1.536(10) .
C35 C38 1.527(10) .
