#------------------------------------------------------------------------------
#$Date: 2015-05-21 16:14:42 +0300 (Thu, 21 May 2015) $
#$Revision: 137157 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117202.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_7117202
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_formula_moiety
'C5 H13 Cr Mo6 O24, Br, 3(C16 H36 N), C3 H7 N O,C2 H3 N, 2(C2 H6 O)'
_chemical_formula_sum            'C62 H143 Br Cr Mo6 N5 O27'
_chemical_formula_weight         2098.36
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.540(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0245(12)
_cell_length_b                   13.9963(6)
_cell_length_c                   26.7955(14)
_cell_measurement_reflns_used    12318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2463
_cell_measurement_theta_min      3.0691
_cell_volume                     8981.8(8)
_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      100(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -56.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -77.0000  -90.0000 59

  2 omega  -59.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -77.0000 -150.0000 27

  3 omega  -85.00  -58.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -37.0000  150.0000 27

  4 omega  -16.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273    0.0000 -180.0000 94

  5 omega  -50.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -37.0000  150.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0278284000
_diffrn_orient_matrix_UB_12      0.0016453000
_diffrn_orient_matrix_UB_13      -0.0069658000
_diffrn_orient_matrix_UB_21      -0.0095943000
_diffrn_orient_matrix_UB_22      -0.0113448000
_diffrn_orient_matrix_UB_23      -0.0250094000
_diffrn_orient_matrix_UB_31      -0.0031151000
_diffrn_orient_matrix_UB_32      0.0493995000
_diffrn_orient_matrix_UB_33      -0.0055173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47768
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85692
_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    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3693
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         17618
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0487
_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)+(0.0391P)²+102.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                12347
_reflns_number_total             17618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02947c2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        8981.8(7)
_cod_database_code               7117202
_audit_block_doi                 10.5517/cc146zgs
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, H6 of O6, H4 of O4, H5 of O5, All C(H,H) groups,
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1BA of O1B, H30 of O30
2. Restrained distances
 C48-C50
 2.5 with sigma of 0.02
 C17-C16
 1.53 with sigma of 0.01
 C7-C6
 1.53 with sigma of 0.01
 C28-C27
 1.53 with sigma of 0.01
 C25A-C23 = C25B-C23
 1.53 with sigma of 0.01
 C32B-C31 = C32A-C31
 1.53 with sigma of 0.01
 C33B-C32B = C34A-C33A = C34B-C33B
 1.53 with sigma of 0.01
 C42-C41
 1.53 with sigma of 0.01
 C41-C40 = C40-C39
 1.53 with sigma of 0.01
 C54B-C53 = C53-C51
 1.53 with sigma of 0.01
 C48-C47 = C49-C48 = C50-C49
 1.53 with sigma of 0.01
 C44B-C43 = C46B-C45B
 1.53 with sigma of 0.01
 C53-C51
 2.5 with sigma of 0.01
 C43-C45B
 2.5 with sigma of 0.01
 C44B-C46B
 2.5 with sigma of 0.01
 C44B-C45B
 1.53 with sigma of 0.01
 N3-C51
 1.47 with sigma of 0.01
 C52-C51
 1.53 with sigma of 0.01
 C51-C53
 2.5 with sigma of 0.01
 C54B-C52
 2.5 with sigma of 0.01
 H48B-H51A
 2 with sigma of 0.02
 H48B-H51A
 3 with sigma of 0.02
 H39A-H44B
 2 with sigma of 0.02
 H1EC-H34E
 2 with sigma of 0.02
 O30-C1D
 2.7 with sigma of 0.02
 C46B-C45B = C54B-C53 = C53-C52 = C45B-C44B
 1.53 with sigma of 0.01
 C51-C43
 2.6 with sigma of 0.01
 C39-C41
 2.5 with sigma of 0.01
 N3-C39
 1.47 with sigma of 0.01
 C54B-C53
 1.53 with sigma of 0.01
 C49-C47
 2.5 with sigma of 0.01
 C47-C39
 2.5 with sigma of 0.01
 N3-C40 = C43-C39
 2.5 with sigma of 0.01
3. Restrained dihedral angles
 O17-Mo3-O2-C1
 fixed at 179 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(O30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C53) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.00001 and sigma for terminal atoms of 0.00002
Uanis(C48) = Uanis(C50) = Uanis(C49) = Uanis(C47)
Uanis(C51) = Uanis(N3)
Uanis(C40) = Uanis(C39)
5. Others
 Sof(H23C)=Sof(H23D)=Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C25B)=Sof(H25A)=
 Sof(H25B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C34B)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=FVAR(1)
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32A)=Sof(H32B)=1-FVAR(2)
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(2)
 Fixed Uiso: C44B(0.3124) C52(0.3)
6.a Ternary CH refined with riding coordinates:
 O1(H1), O6(H6), O4(H4), O5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C19(H19A,H19B), C27(H27A,
 H27B), C18(H18A,H18B), C20(H20A,H20B), C7(H7A,H7B), C10(H10A,H10B), C31(H31C,
 H31D), C31(H31A,H31B), C15(H15A,H15B), C28(H28A,H28B), C14(H14A,H14B),
 C11(H11A,H11B), C36(H36A,H36B), C35(H35A,H35B), C8(H8A,H8B), C29(H29A,H29B),
 C23(H23C,H23D), C23(H23A,H23B), C22(H22A,H22B), C16(H16A,H16B), C37(H37A,H37B),
  C12(H12A,H12B), C32B(H32A,H32B), C33B(H33A,H33B), C25B(H25A,H25B), C48(H48A,
 H48B), C47(H47A,H47B), C43(H43A,H43B), C39(H39A,H39B), C49(H49A,H49B),
 C40(H40A,H40B), C41(H41A,H41B), C45B(H45A,H45B), C53(H53A,H53B), C44B(H44A,
 H44B), C51(H51A,H51B), C25A(H25C,H25D), C33A(H33C,H33D), C32A(H32C,H32D),
 C52(H52A,H52B), C1F(H1FA,H1FB), C1C(H1CA,H1CB)
6.c Aromatic/amide H refined with riding coordinates:
 C57(H57)
6.d Tetrahedral OH refined with riding coordinates:
 O30(H30), O1B(H1BA)
6.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C38(H38A,H38B,H38C),
 C30(H30A,H30B,H30C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C26B(H26A,H26B,
 H26C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C34B(H34A,H34B,H34C),
 C42(H42A,H42B,H42C), C46B(H46A,H46B,H46C), C54B(H54A,H54B,H54C), C50(H50A,H50B,
 H50C), C1A(H1AA,H1AB,H1AC), C26A(H26D,H26E,H26F), C34A(H34D,H34E,H34F),
 C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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
_atom_site_refinement_flags_adp
Cr1 Cr 0.24093(5) 0.16904(9) 0.72220(5) 0.0162(3) Uani 1 d . . . .
Mo5 Mo 0.38027(3) 0.17650(6) 0.73449(3) 0.02410(19) Uani 1 d . . . .
Mo1 Mo 0.17533(3) 0.03914(7) 0.80378(3) 0.0358(2) Uani 1 d . . . .
Mo4 Mo 0.31079(3) 0.30581(6) 0.64634(3) 0.02488(19) Uani 1 d . . . .
Mo6 Mo 0.31363(3) 0.03691(6) 0.81069(3) 0.0308(2) Uani 1 d . . . .
Mo2 Mo 0.10223(3) 0.17570(7) 0.71181(3) 0.0357(2) Uani 1 d . . . .
Mo3 Mo 0.17200(3) 0.29931(7) 0.63158(3) 0.0311(2) Uani 1 d . . . .
Br Br 0.22530(5) 0.11747(9) 0.31039(5) 0.0476(3) Uani 1 d . . . .
O1 O 0.3022(2) 0.1539(4) 0.6791(2) 0.0225(13) Uani 1 d . . . .
H1 H 0.3016 0.0991 0.6563 0.027 Uiso 1 calc . . R .
O10 O 0.3565(2) 0.2988(4) 0.7088(2) 0.0252(13) Uani 1 d . . . .
O24 O 0.3122(3) -0.0842(5) 0.8136(3) 0.047(2) Uani 1 d . . . .
O6 O 0.2997(2) 0.1890(4) 0.7769(2) 0.0220(13) Uani 1 d . . . .
H6 H 0.2961 0.2430 0.7997 0.026 Uiso 1 calc . . R .
O19 O 0.3093(3) 0.4267(5) 0.6400(3) 0.0389(17) Uani 1 d . . . .
O22 O 0.4257(3) 0.1416(5) 0.6923(2) 0.0329(15) Uani 1 d . . . .
O4 O 0.1786(2) 0.1838(5) 0.7665(2) 0.0276(14) Uani 1 d . . . .
H4 H 0.1808 0.2393 0.7889 0.033 Uiso 1 calc . . R .
O14 O 0.1730(3) -0.0820(6) 0.8061(3) 0.053(2) Uani 1 d . . . .
O17 O 0.1668(3) 0.4186(6) 0.6213(3) 0.0456(19) Uani 1 d . . . .
O2 O 0.1799(2) 0.1462(5) 0.6702(2) 0.0273(14) Uani 1 d . . . .
O7 O 0.1248(3) 0.0391(5) 0.7370(3) 0.0394(17) Uani 1 d . . . .
O5 O 0.2381(2) 0.3026(4) 0.6981(2) 0.0244(13) Uani 1 d . . . .
H5 H 0.2361 0.3537 0.7229 0.029 Uiso 1 calc . . R .
O3 O 0.2398(3) 0.0352(5) 0.7457(2) 0.0288(14) Uani 1 d . . . .
O11 O 0.3592(2) 0.0507(5) 0.7566(2) 0.0304(15) Uani 1 d . . . .
O20 O 0.3561(3) 0.2666(5) 0.6052(2) 0.0349(16) Uani 1 d . . . .
O23 O 0.3573(3) 0.0725(6) 0.8602(3) 0.0421(18) Uani 1 d . . . .
O21 O 0.4216(3) 0.2145(5) 0.7852(2) 0.0340(16) Uani 1 d . . . .
O12 O 0.2432(3) 0.0703(5) 0.8395(2) 0.0363(17) Uani 1 d . . . .
O9 O 0.2418(3) 0.2691(5) 0.6076(2) 0.0316(15) Uani 1 d . . . .
O16 O 0.0594(3) 0.1285(6) 0.6647(3) 0.048(2) Uani 1 d . . . .
O8 O 0.1232(3) 0.2939(5) 0.6872(3) 0.0368(16) Uani 1 d . . . .
O13 O 0.1271(3) 0.0788(6) 0.8421(3) 0.050(2) Uani 1 d . . . .
O18 O 0.1292(3) 0.2480(6) 0.5852(3) 0.0451(19) Uani 1 d . . . .
O15 O 0.0598(3) 0.2062(6) 0.7570(3) 0.051(2) Uani 1 d . . . .
C3 C 0.2353(4) -0.0381(7) 0.7073(4) 0.037(2) Uani 1 d . . . .
H3A H 0.2363 -0.1003 0.7233 0.045 Uiso 1 calc . . R .
H3B H 0.2673 -0.0337 0.6876 0.045 Uiso 1 calc . . R .
C1 C 0.1811(5) 0.0593(8) 0.6401(4) 0.039(2) Uani 1 d . . . .
H1A H 0.2139 0.0603 0.6212 0.047 Uiso 1 calc . . R .
H1B H 0.1484 0.0579 0.6164 0.047 Uiso 1 calc . . R .
C4 C 0.1821(5) -0.0308(8) 0.6723(4) 0.044(3) Uani 1 d . . . .
C2 C 0.1294(5) -0.0373(9) 0.7003(5) 0.051(3) Uani 1 d . . . .
H2A H 0.0970 -0.0351 0.6763 0.062 Uiso 1 calc . . R .
H2B H 0.1290 -0.0984 0.7174 0.062 Uiso 1 calc . . R .
N1 N 0.4912(3) 0.4428(6) 0.6848(3) 0.035(2) Uani 1 d . . . .
N2 N 0.2572(4) 0.2692(7) 0.4650(3) 0.045(2) Uani 1 d A . . .
C6 C 0.4741(4) 0.3654(7) 0.6479(4) 0.035(2) Uani 1 d . . D .
H6A H 0.4412 0.3868 0.6277 0.042 Uiso 1 calc . . R .
H6B H 0.4634 0.3097 0.6665 0.042 Uiso 1 calc . . R .
C19 C 0.4638(4) 0.5779(8) 0.6229(4) 0.038(2) Uani 1 d . . . .
H19A H 0.4333 0.6008 0.6413 0.046 Uiso 1 calc . . R .
H19B H 0.4492 0.5305 0.5989 0.046 Uiso 1 calc . . R .
C27 C 0.2925(5) 0.3333(8) 0.5013(4) 0.043(3) Uani 1 d . . D .
H27A H 0.2715 0.3465 0.5299 0.052 Uiso 1 calc . . R .
H27B H 0.3258 0.2985 0.5133 0.052 Uiso 1 calc . . R .
C18 C 0.5085(4) 0.5335(7) 0.6587(4) 0.035(2) Uani 1 d . . . .
H18A H 0.5202 0.5804 0.6841 0.042 Uiso 1 calc . . R .
H18B H 0.5407 0.5190 0.6403 0.042 Uiso 1 calc . . R .
C20 C 0.4894(4) 0.6614(8) 0.5954(4) 0.044(3) Uani 1 d . . . .
H20A H 0.4595 0.6997 0.5794 0.052 Uiso 1 calc . . R .
H20B H 0.5102 0.7015 0.6198 0.052 Uiso 1 calc . . R .
C7 C 0.5177(4) 0.3348(8) 0.6130(4) 0.044(3) Uani 1 d . . D .
H7A H 0.5250 0.3869 0.5905 0.053 Uiso 1 calc . . R .
H7B H 0.5523 0.3193 0.6324 0.053 Uiso 1 calc . . R .
C21 C 0.5281(5) 0.6303(10) 0.5560(4) 0.052(3) Uani 1 d . . . .
H21A H 0.5602 0.5985 0.5720 0.078 Uiso 1 calc . . GR .
H21B H 0.5400 0.6854 0.5383 0.078 Uiso 1 calc . . GR .
H21C H 0.5086 0.5873 0.5328 0.078 Uiso 1 calc . . GR .
C10 C 0.4404(4) 0.4616(8) 0.7144(4) 0.038(2) Uani 1 d . . . .
H10A H 0.4097 0.4810 0.6909 0.045 Uiso 1 calc . . R .
H10B H 0.4298 0.4017 0.7291 0.045 Uiso 1 calc . . R .
C31 C 0.2422(6) 0.1814(9) 0.4944(4) 0.057(3) Uani 1 d . . D .
H31C H 0.2256 0.2012 0.5246 0.069 Uiso 0.57(9) calc A 2 R .
H31D H 0.2759 0.1457 0.5042 0.069 Uiso 0.57(9) calc A 2 R .
H31A H 0.2147 0.2016 0.5169 0.069 Uiso 0.43(9) calc A 1 R .
H31B H 0.2754 0.1636 0.5152 0.069 Uiso 0.43(9) calc A 1 R .
C15 C 0.5334(5) 0.3238(9) 0.7504(5) 0.055(3) Uani 1 d . . . .
H15A H 0.5247 0.2703 0.7281 0.067 Uiso 1 calc . . R .
H15B H 0.5028 0.3321 0.7716 0.067 Uiso 1 calc . . R .
C28 C 0.3101(5) 0.4274(8) 0.4795(4) 0.048(3) Uani 1 d . . D .
H28A H 0.2777 0.4685 0.4735 0.058 Uiso 1 calc B 2 R .
H28B H 0.3257 0.4162 0.4477 0.058 Uiso 1 calc B 2 R .
C14 C 0.5412(4) 0.4135(8) 0.7203(4) 0.042(3) Uani 1 d . . . .
H14A H 0.5731 0.4045 0.7009 0.051 Uiso 1 calc . . R .
H14B H 0.5499 0.4657 0.7434 0.051 Uiso 1 calc . . R .
C11 C 0.4466(5) 0.5358(8) 0.7558(4) 0.043(3) Uani 1 d . . . .
H11A H 0.4542 0.5979 0.7417 0.052 Uiso 1 calc . . R .
H11B H 0.4776 0.5191 0.7796 0.052 Uiso 1 calc . . R .
C36 C 0.3426(6) 0.1850(9) 0.4347(4) 0.054(3) Uani 1 d A . . .
H36A H 0.3329 0.1238 0.4486 0.064 Uiso 1 calc . . R .
H36B H 0.3660 0.2192 0.4600 0.064 Uiso 1 calc . . R .
C35 C 0.2902(5) 0.2418(10) 0.4208(4) 0.053(3) Uani 1 d . . . .
H35A H 0.2662 0.2047 0.3973 0.063 Uiso 1 calc A . R .
H35B H 0.3004 0.2998 0.4039 0.063 Uiso 1 calc . . R .
C9 C 0.5396(5) 0.2122(10) 0.5476(5) 0.057(3) Uani 1 d . . . .
H9A H 0.5739 0.1969 0.5667 0.086 Uiso 1 calc . . GR .
H9B H 0.5462 0.2609 0.5236 0.086 Uiso 1 calc . . GR .
H9C H 0.5253 0.1560 0.5305 0.086 Uiso 1 calc . . GR .
C8 C 0.4971(5) 0.2482(9) 0.5828(5) 0.051(3) Uani 1 d . . . .
H8A H 0.4627 0.2646 0.5632 0.061 Uiso 1 calc . . R .
H8B H 0.4887 0.1972 0.6055 0.061 Uiso 1 calc . . R .
C29 C 0.3533(5) 0.4763(10) 0.5154(5) 0.055(3) Uani 1 d . . . .
H29A H 0.3382 0.4844 0.5476 0.066 Uiso 1 calc C 2 R .
H29B H 0.3862 0.4362 0.5202 0.066 Uiso 1 calc C 2 R .
C23 C 0.1665(5) 0.3530(11) 0.4829(4) 0.060(4) Uani 1 d . . D .
H23C H 0.1604 0.3003 0.5053 0.072 Uiso 0.46(5) calc D 2 R .
H23D H 0.1836 0.4050 0.5026 0.072 Uiso 0.46(5) calc D 2 R .
H23A H 0.1486 0.2971 0.4958 0.072 Uiso 0.54(5) calc D 1 R .
H23B H 0.1887 0.3826 0.5105 0.072 Uiso 0.54(5) calc D 1 R .
C22 C 0.2053(5) 0.3213(11) 0.4432(4) 0.055(3) Uani 1 d A . . .
H22A H 0.1847 0.2797 0.4194 0.066 Uiso 1 calc . . R .
H22B H 0.2167 0.3771 0.4251 0.066 Uiso 1 calc . . R .
O25 O 0.3122(4) 0.0238(7) 0.6064(4) 0.066(3) Uani 1 d . . . .
N5 N 0.3787(6) -0.0163(11) 0.5570(5) 0.086(4) Uani 1 d . . . .
C16 C 0.5878(7) 0.3043(9) 0.7826(5) 0.071(4) Uani 1 d . . D .
H16A H 0.5879 0.2388 0.7944 0.085 Uiso 1 calc . . R .
H16B H 0.6193 0.3123 0.7624 0.085 Uiso 1 calc . . R .
C37 C 0.3747(5) 0.1693(11) 0.3884(5) 0.059(3) Uani 1 d . . . .
H37A H 0.3504 0.1375 0.3630 0.071 Uiso 1 calc A . R .
H37B H 0.3847 0.2309 0.3752 0.071 Uiso 1 calc . . R .
C12 C 0.3928(6) 0.5396(10) 0.7820(5) 0.060(4) Uani 1 d . . . .
H12A H 0.3623 0.5562 0.7577 0.072 Uiso 1 calc . . R .
H12B H 0.3853 0.4766 0.7949 0.072 Uiso 1 calc . . R .
C5 C 0.1819(6) -0.1165(9) 0.6356(5) 0.062(4) Uani 1 d . . . .
H5A H 0.1777 -0.1749 0.6538 0.093 Uiso 1 calc . . GR .
H5B H 0.2164 -0.1179 0.6199 0.093 Uiso 1 calc . . GR .
H5C H 0.1513 -0.1098 0.6105 0.093 Uiso 1 calc . . GR .
C38 C 0.4272(6) 0.1104(10) 0.3986(6) 0.069(4) Uani 1 d A . . .
H38A H 0.4476 0.1094 0.3692 0.103 Uiso 1 calc . . GR .
H38B H 0.4173 0.0463 0.4071 0.103 Uiso 1 calc . . GR .
H38C H 0.4500 0.1381 0.4258 0.103 Uiso 1 calc . . GR .
C30 C 0.3695(7) 0.5726(11) 0.4956(5) 0.077(5) Uani 1 d . . . .
H30A H 0.3818 0.5652 0.4626 0.115 Uiso 1 calc . . GR .
H30B H 0.3992 0.5992 0.5174 0.115 Uiso 1 calc . . GR .
H30C H 0.3378 0.6146 0.4943 0.115 Uiso 1 calc . . GR .
C57 C 0.3574(6) 0.0346(12) 0.5910(5) 0.069(4) Uani 1 d . . . .
H57 H 0.3792 0.0844 0.6049 0.082 Uiso 1 calc . . R .
C13 C 0.3943(8) 0.6109(11) 0.8249(5) 0.080(5) Uani 1 d . . . .
H13A H 0.4271 0.6001 0.8470 0.119 Uiso 1 calc . . GR .
H13B H 0.3617 0.6030 0.8429 0.119 Uiso 1 calc . . GR .
H13C H 0.3951 0.6747 0.8117 0.119 Uiso 1 calc . . GR .
C17 C 0.5944(7) 0.3709(10) 0.8269(5) 0.074(4) Uani 1 d . . D .
H17A H 0.6258 0.3510 0.8490 0.111 Uiso 1 calc . . GR .
H17B H 0.5612 0.3693 0.8446 0.111 Uiso 1 calc . . GR .
H17C H 0.6006 0.4347 0.8155 0.111 Uiso 1 calc . . GR .
C32B C 0.2011(17) 0.117(3) 0.4634(8) 0.064(10) Uiso 0.57(9) d A 2 D .
H32A H 0.2190 0.0908 0.4352 0.077 Uiso 0.57(9) calc A 2 R .
H32B H 0.1689 0.1537 0.4506 0.077 Uiso 0.57(9) calc A 2 R .
C33B C 0.1822(16) 0.035(2) 0.4962(11) 0.057(9) Uiso 0.46(5) d A 2 D .
H33A H 0.2149 0.0079 0.5145 0.068 Uiso 0.46(5) calc D 2 R .
H33B H 0.1587 0.0614 0.5206 0.068 Uiso 0.46(5) calc D 2 R .
C25B C 0.1111(9) 0.386(3) 0.4571(12) 0.061(10) Uiso 0.46(5) d D 2 D .
H25A H 0.1170 0.4406 0.4361 0.073 Uiso 0.46(5) calc D 2 R .
H25B H 0.0950 0.3349 0.4360 0.073 Uiso 0.46(5) calc D 2 R .
C26B C 0.0716(13) 0.412(3) 0.4961(11) 0.048(8) Uiso 0.46(5) d D 2 . .
H26A H 0.0498 0.3570 0.5036 0.073 Uiso 0.46(5) calc D 2 GR .
H26B H 0.0472 0.4622 0.4834 0.073 Uiso 0.46(5) calc D 2 GR .
H26C H 0.0926 0.4333 0.5260 0.073 Uiso 0.46(5) calc D 2 GR .
C56 C 0.4337(8) -0.0009(16) 0.5423(8) 0.121(8) Uani 1 d . . . .
H56A H 0.4570 -0.0540 0.5529 0.181 Uiso 1 calc . . GR .
H56B H 0.4486 0.0566 0.5576 0.181 Uiso 1 calc . . GR .
H56C H 0.4324 0.0051 0.5066 0.181 Uiso 1 calc . . GR .
C55 C 0.3484(8) -0.0994(15) 0.5353(8) 0.120(8) Uani 1 d . . . .
H55A H 0.3683 -0.1567 0.5452 0.179 Uiso 1 calc . . GR .
H55B H 0.3454 -0.0943 0.4995 0.179 Uiso 1 calc . . GR .
H55C H 0.3118 -0.1016 0.5472 0.179 Uiso 1 calc . . GR .
C34B C 0.150(2) -0.046(3) 0.4684(18) 0.118(19) Uiso 0.46(5) d A 2 D .
H34A H 0.1696 -0.0659 0.4402 0.177 Uiso 0.46(5) calc D 2 GR .
H34B H 0.1134 -0.0247 0.4570 0.177 Uiso 0.46(5) calc D 2 GR .
H34C H 0.1471 -0.0997 0.4906 0.177 Uiso 0.46(5) calc D 2 GR .
N3 N -0.0739(8) 0.4412(15) 0.2787(7) 0.162(7) Uani 1 d G . D U
C48 C -0.1721(8) 0.364(2) 0.2593(13) 0.214(8) Uani 1 d . . D .
H48A H -0.1565 0.3058 0.2738 0.256 Uiso 1 calc . . R .
H48B H -0.1705 0.3612 0.2233 0.256 Uiso 1 calc . . DR .
C47 C -0.1388(9) 0.449(2) 0.2799(13) 0.214(8) Uani 1 d . . D .
H47A H -0.1473 0.4588 0.3144 0.256 Uiso 1 calc . . R .
H47B H -0.1514 0.5053 0.2611 0.256 Uiso 1 calc . . R .
C43 C -0.0508(13) 0.3515(13) 0.3087(7) 0.180(14) Uani 1 d . . D .
H43A H -0.0673 0.2939 0.2939 0.216 Uiso 1 calc E . R .
H43B H -0.0106 0.3476 0.3074 0.216 Uiso 1 calc E . R .
C39 C -0.0487(7) 0.5291(11) 0.3006(10) 0.194(9) Uani 1 d . . D U
H39A H -0.0578 0.5343 0.3351 0.232 Uiso 1 calc G . DR .
H39B H -0.0648 0.5838 0.2825 0.232 Uiso 1 calc . . R .
C49 C -0.2332(8) 0.376(2) 0.2723(12) 0.214(8) Uani 1 d . . D .
H49A H -0.2371 0.3595 0.3071 0.256 Uiso 1 calc . . R .
H49B H -0.2462 0.4408 0.2663 0.256 Uiso 1 calc . . R .
C42 C 0.0244(10) 0.644(2) 0.3763(9) 0.152(10) Uani 1 d G . D U
H42A H 0.0166 0.5842 0.3922 0.228 Uiso 1 calc . . GR .
H42B H -0.0073 0.6852 0.3770 0.228 Uiso 1 calc . . GR .
H42C H 0.0563 0.6732 0.3937 0.228 Uiso 1 calc . . GR .
C40 C 0.0145(7) 0.5315(18) 0.2988(12) 0.194(9) Uani 1 d G . D U
H40A H 0.0241 0.5274 0.2645 0.232 Uiso 1 calc . . R .
H40B H 0.0312 0.4777 0.3172 0.232 Uiso 1 calc . . R .
C41 C 0.0363(10) 0.6251(19) 0.3223(10) 0.187(12) Uani 1 d . . D U
H41A H 0.0765 0.6268 0.3204 0.224 Uiso 1 calc G . R .
H41B H 0.0206 0.6774 0.3020 0.224 Uiso 1 calc . . R .
C45B C -0.0399(17) 0.277(3) 0.3938(9) 0.28(2) Uiso 1 d . . D .
H45A H 0.0004 0.2829 0.3978 0.332 Uiso 1 calc F . R .
H45B H -0.0492 0.2168 0.3771 0.332 Uiso 1 calc F . R .
C53 C -0.055(2) 0.565(2) 0.1778(12) 0.34(2) Uani 1 d . . D U
H53A H -0.0149 0.5598 0.1876 0.406 Uiso 1 calc . . R .
H53B H -0.0724 0.5958 0.2047 0.406 Uiso 1 calc . . R .
C46B C -0.0643(18) 0.280(3) 0.4454(10) 0.32(3) Uiso 1 d G . D .
H46A H -0.0540 0.3386 0.4620 0.480 Uiso 1 calc . . GR .
H46B H -0.0498 0.2270 0.4654 0.480 Uiso 1 calc . . GR .
H46C H -0.1043 0.2752 0.4410 0.480 Uiso 1 calc . . GR .
C54B C -0.064(2) 0.624(3) 0.1296(14) 0.36(3) Uiso 1 d . . D .
H54A H -0.0317 0.6636 0.1258 0.533 Uiso 1 calc . . GR .
H54B H -0.0962 0.6639 0.1314 0.533 Uiso 1 calc . . GR .
H54C H -0.0694 0.5821 0.1013 0.533 Uiso 1 calc . . GR .
C44B C -0.0652(19) 0.360(2) 0.3627(9) 0.312 Uiso 1.00(7) d G 2 D .
H44A H -0.1054 0.3603 0.3639 0.375 Uiso 1 calc . . R .
H44B H -0.0508 0.4201 0.3766 0.375 Uiso 1 calc . . DR .
C51 C -0.0663(8) 0.4393(18) 0.2239(7) 0.162(7) Uani 1 d . . D .
H51A H -0.0665 0.3704 0.2199 0.195 Uiso 1 calc G . DR .
H51B H -0.0269 0.4554 0.2262 0.195 Uiso 1 calc . . R .
C50 C -0.2657(11) 0.306(2) 0.2372(12) 0.214(8) Uani 1 d . . D U
H50A H -0.2873 0.3407 0.2116 0.321 Uiso 1 calc . . GR .
H50B H -0.2902 0.2681 0.2559 0.321 Uiso 1 calc . . GR .
H50C H -0.2400 0.2645 0.2219 0.321 Uiso 1 calc . . GR .
C1A C 0.0179(8) 0.1321(14) 0.5449(7) 0.101(6) Uiso 1 d . . . .
H1AA H -0.0056 0.1354 0.5142 0.152 Uiso 1 calc . . GR .
H1AB H 0.0482 0.1765 0.5436 0.152 Uiso 1 calc . . GR .
H1AC H -0.0036 0.1479 0.5725 0.152 Uiso 1 calc . . GR .
O30 O 0.2101(17) 0.661(4) 0.5413(18) 0.48(3) Uani 1 d . . D U
H30 H 0.1996 0.6202 0.5205 0.718 Uiso 1 calc . . R .
O1B O 0.2314(18) -0.318(3) 0.4269(15) 0.36(2) Uiso 1 d . . . .
H1BA H 0.2478 -0.3502 0.4490 0.546 Uiso 1 calc . . R .
C25A C 0.1215(12) 0.424(3) 0.4626(12) 0.067(9) Uiso 0.54(5) d D 1 D .
H25C H 0.1395 0.4805 0.4507 0.080 Uiso 0.54(5) calc D 1 R .
H25D H 0.1001 0.3950 0.4342 0.080 Uiso 0.54(5) calc D 1 R .
C26A C 0.0823(14) 0.452(3) 0.5012(11) 0.067(9) Uiso 0.54(5) d D 1 . .
H26D H 0.0782 0.3999 0.5238 0.100 Uiso 0.54(5) calc D 1 GR .
H26E H 0.0465 0.4681 0.4848 0.100 Uiso 0.54(5) calc D 1 GR .
H26F H 0.0972 0.5065 0.5196 0.100 Uiso 0.54(5) calc D 1 GR .
C33A C 0.2063(17) 0.013(2) 0.5041(13) 0.076(10) Uiso 0.54(5) d A 1 D .
H33C H 0.1792 0.0383 0.5257 0.091 Uiso 0.54(5) calc D 1 R .
H33D H 0.2399 -0.0014 0.5251 0.091 Uiso 0.54(5) calc D 1 R .
C34A C 0.183(2) -0.079(3) 0.4809(19) 0.135(19) Uiso 0.54(5) d A 1 D .
H34D H 0.1612 -0.1112 0.5042 0.203 Uiso 0.54(5) calc D 1 GR .
H34E H 0.2138 -0.1198 0.4733 0.203 Uiso 0.54(5) calc D 1 DGR .
H34F H 0.1606 -0.0654 0.4507 0.203 Uiso 0.54(5) calc D 1 GR .
C32A C 0.220(2) 0.090(3) 0.4689(14) 0.059(13) Uiso 0.43(9) d A 1 D .
H32C H 0.1863 0.1055 0.4478 0.071 Uiso 0.43(9) calc A 1 R .
H32D H 0.2472 0.0661 0.4475 0.071 Uiso 0.43(9) calc A 1 R .
N29A N 0.0572(7) -0.0345(13) 0.5560(6) 0.112(5) Uiso 1 d . . . .
C1B C 0.0388(7) 0.0408(14) 0.5512(7) 0.083(5) Uiso 1 d . . . .
C52 C -0.079(2) 0.465(2) 0.1685(8) 0.300 Uiso 1 d G . D U
H52A H -0.0590 0.4269 0.1458 0.360 Uiso 1 calc . . R .
H52B H -0.1189 0.4660 0.1581 0.360 Uiso 1 calc . . R .
C1D C 0.3032(13) 0.668(2) 0.6064(12) 0.197(14) Uiso 1 d . . D .
H1DA H 0.3331 0.6487 0.5869 0.295 Uiso 1 calc . . GR .
H1DB H 0.3114 0.6487 0.6406 0.295 Uiso 1 calc . . GR .
H1DC H 0.2992 0.7362 0.6049 0.295 Uiso 1 calc . . GR .
C1E C 0.297(4) -0.103(8) 0.414(3) 0.63(7) Uiso 1 d . . . .
H1EA H 0.2776 -0.0654 0.3884 0.948 Uiso 1 calc . . GR .
H1EB H 0.3364 -0.0951 0.4130 0.948 Uiso 1 calc . . GR .
H1EC H 0.2862 -0.0828 0.4463 0.948 Uiso 1 calc . . DGR .
C1F C 0.2420(13) 0.615(2) 0.5829(12) 0.173(12) Uiso 1 d . . . .
H1FA H 0.2508 0.5507 0.5725 0.207 Uiso 1 calc . . R .
H1FB H 0.2178 0.6091 0.6101 0.207 Uiso 1 calc . . R .
C1C C 0.2781(16) -0.234(3) 0.4044(15) 0.227(16) Uiso 1 d . . . .
H1CA H 0.3139 -0.2653 0.4105 0.272 Uiso 1 calc . . R .
H1CB H 0.2697 -0.2373 0.3684 0.272 Uiso 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'
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'
H H 0.0000 0.0000 '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
O1 Cr1 O6 85.7(2) . .
O1 Cr1 O4 179.6(3) . .
O1 Cr1 O2 96.8(2) . .
O1 Cr1 O5 85.3(2) . .
O1 Cr1 O3 96.6(3) . .
O6 Cr1 O4 94.0(2) . .
O6 Cr1 O5 96.5(3) . .
O6 Cr1 O3 85.7(3) . .
O2 Cr1 O6 177.0(2) . .
O2 Cr1 O4 83.4(2) . .
O2 Cr1 O5 85.3(3) . .
O2 Cr1 O3 92.5(3) . .
O5 Cr1 O4 95.1(3) . .
O5 Cr1 O3 177.3(3) . .
O3 Cr1 O4 83.1(3) . .
O1 Mo5 O6 70.2(2) . .
O10 Mo5 O1 71.9(2) . .
O10 Mo5 O6 82.6(2) . .
O10 Mo5 O11 147.6(2) . .
O22 Mo5 O1 93.7(3) . .
O22 Mo5 O10 102.0(3) . .
O22 Mo5 O6 161.2(3) . .
O22 Mo5 O11 98.0(3) . .
O11 Mo5 O1 81.6(2) . .
O11 Mo5 O6 70.8(2) . .
O21 Mo5 O1 160.7(3) . .
O21 Mo5 O10 98.4(3) . .
O21 Mo5 O6 92.4(3) . .
O21 Mo5 O22 104.8(3) . .
O21 Mo5 O11 101.0(3) . .
O4 Mo1 O3 70.8(2) . .
O14 Mo1 O4 155.8(3) . .
O14 Mo1 O7 90.7(4) . .
O14 Mo1 O3 91.5(3) . .
O14 Mo1 O12 104.1(4) . .
O14 Mo1 O13 106.1(4) . .
O7 Mo1 O4 70.0(3) . .
O7 Mo1 O3 78.1(2) . .
O12 Mo1 O4 87.6(3) . .
O12 Mo1 O7 149.6(3) . .
O12 Mo1 O3 75.1(3) . .
O13 Mo1 O4 91.4(3) . .
O13 Mo1 O7 98.1(3) . .
O13 Mo1 O3 162.1(3) . .
O13 Mo1 O12 102.8(3) . .
O10 Mo4 O1 71.7(2) . .
O10 Mo4 O5 83.3(2) . .
O10 Mo4 O9 147.9(3) . .
O19 Mo4 O1 161.7(3) . .
O19 Mo4 O10 98.2(3) . .
O19 Mo4 O5 93.9(3) . .
O19 Mo4 O9 101.5(3) . .
O5 Mo4 O1 70.2(2) . .
O20 Mo4 O1 91.7(3) . .
O20 Mo4 O10 101.3(3) . .
O20 Mo4 O19 105.4(3) . .
O20 Mo4 O5 159.1(3) . .
O20 Mo4 O9 97.5(3) . .
O9 Mo4 O1 82.1(2) . .
O9 Mo4 O5 70.4(2) . .
O24 Mo6 O6 158.2(3) . .
O24 Mo6 O3 90.4(3) . .
O24 Mo6 O11 98.8(3) . .
O24 Mo6 O23 105.7(4) . .
O24 Mo6 O12 101.4(3) . .
O6 Mo6 O3 69.5(2) . .
O11 Mo6 O6 71.5(2) . .
O11 Mo6 O3 83.3(2) . .
O11 Mo6 O12 147.3(3) . .
O23 Mo6 O6 95.6(3) . .
O23 Mo6 O3 161.9(3) . .
O23 Mo6 O11 102.1(3) . .
O23 Mo6 O12 97.0(3) . .
O12 Mo6 O6 80.4(2) . .
O12 Mo6 O3 71.1(2) . .
O4 Mo2 O2 70.9(2) . .
O7 Mo2 O4 70.1(2) . .
O7 Mo2 O2 77.9(2) . .
O16 Mo2 O4 156.2(3) . .
O16 Mo2 O2 92.1(3) . .
O16 Mo2 O7 90.6(3) . .
O16 Mo2 O8 104.3(3) . .
O8 Mo2 O4 87.5(3) . .
O8 Mo2 O2 74.6(3) . .
O8 Mo2 O7 149.0(3) . .
O15 Mo2 O4 91.6(3) . .
O15 Mo2 O2 162.3(3) . .
O15 Mo2 O7 98.9(4) . .
O15 Mo2 O16 105.4(4) . .
O15 Mo2 O8 102.9(4) . .
O17 Mo3 O2 163.6(3) . .
O17 Mo3 O5 98.3(3) . .
O17 Mo3 O9 102.8(3) . .
O17 Mo3 O8 96.9(3) . .
O17 Mo3 O18 105.3(4) . .
O5 Mo3 O2 69.7(2) . .
O9 Mo3 O2 84.5(2) . .
O9 Mo3 O5 71.9(2) . .
O9 Mo3 O8 147.7(3) . .
O8 Mo3 O2 70.7(3) . .
O8 Mo3 O5 80.2(2) . .
O18 Mo3 O2 87.7(3) . .
O18 Mo3 O5 156.2(3) . .
O18 Mo3 O9 99.1(3) . .
O18 Mo3 O8 100.0(3) . .
Cr1 O1 Mo5 102.5(2) . .
Cr1 O1 Mo4 102.6(3) . .
Cr1 O1 H1 118.6 . .
Mo5 O1 H1 118.6 . .
Mo4 O1 Mo5 91.5(2) . .
Mo4 O1 H1 118.6 . .
Mo5 O10 Mo4 119.3(3) . .
Cr1 O6 Mo5 101.6(2) . .
Cr1 O6 Mo6 103.4(2) . .
Cr1 O6 H6 118.7 . .
Mo5 O6 H6 118.7 . .
Mo6 O6 Mo5 91.2(2) . .
Mo6 O6 H6 118.7 . .
Cr1 O4 Mo1 102.9(3) . .
Cr1 O4 Mo2 102.7(3) . .
Cr1 O4 H4 116.1 . .
Mo1 O4 H4 116.1 . .
Mo2 O4 Mo1 100.8(2) . .
Mo2 O4 H4 116.1 . .
Cr1 O2 Mo2 102.5(3) . .
Cr1 O2 Mo3 101.0(3) . .
Mo2 O2 Mo3 90.5(2) . .
C1 O2 Cr1 118.8(6) . .
C1 O2 Mo2 118.1(5) . .
C1 O2 Mo3 120.9(5) . .
Mo1 O7 Mo2 113.4(3) . .
C2 O7 Mo1 120.5(7) . .
C2 O7 Mo2 119.0(7) . .
Cr1 O5 Mo4 101.9(3) . .
Cr1 O5 Mo3 103.8(3) . .
Cr1 O5 H5 118.2 . .
Mo4 O5 H5 118.2 . .
Mo3 O5 Mo4 92.5(2) . .
Mo3 O5 H5 118.2 . .
Cr1 O3 Mo1 102.8(3) . .
Cr1 O3 Mo6 101.2(3) . .
Mo1 O3 Mo6 90.5(2) . .
C3 O3 Cr1 116.5(6) . .
C3 O3 Mo1 118.9(5) . .
C3 O3 Mo6 122.3(6) . .
Mo6 O11 Mo5 120.5(3) . .
Mo1 O12 Mo6 119.0(4) . .
Mo3 O9 Mo4 119.9(3) . .
Mo2 O8 Mo3 119.6(4) . .
O3 C3 H3A 108.8 . .
O3 C3 H3B 108.8 . .
O3 C3 C4 113.6(8) . .
H3A C3 H3B 107.7 . .
C4 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
O2 C1 H1A 109.2 . .
O2 C1 H1B 109.2 . .
O2 C1 C4 112.1(8) . .
H1A C1 H1B 107.9 . .
C4 C1 H1A 109.2 . .
C4 C1 H1B 109.2 . .
C3 C4 C1 112.2(9) . .
C3 C4 C5 107.4(10) . .
C1 C4 C5 106.4(9) . .
C2 C4 C3 112.3(10) . .
C2 C4 C1 110.5(10) . .
C2 C4 C5 107.7(10) . .
O7 C2 C4 113.3(9) . .
O7 C2 H2A 108.9 . .
O7 C2 H2B 108.9 . .
C4 C2 H2A 108.9 . .
C4 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C6 N1 C18 111.8(8) . .
C6 N1 C10 106.1(7) . .
C6 N1 C14 112.1(8) . .
C18 N1 C10 110.7(8) . .
C18 N1 C14 106.2(7) . .
C14 N1 C10 110.0(8) . .
C31 N2 C27 106.8(8) . .
C31 N2 C35 111.0(10) . .
C31 N2 C22 111.5(9) . .
C35 N2 C27 110.1(8) . .
C22 N2 C27 111.1(9) . .
C22 N2 C35 106.4(9) . .
N1 C6 H6A 108.2 . .
N1 C6 H6B 108.2 . .
N1 C6 C7 116.3(8) . .
H6A C6 H6B 107.4 . .
C7 C6 H6A 108.2 . .
C7 C6 H6B 108.2 . .
H19A C19 H19B 108.3 . .
C18 C19 H19A 109.9 . .
C18 C19 H19B 109.9 . .
C18 C19 C20 108.9(8) . .
C20 C19 H19A 109.9 . .
C20 C19 H19B 109.9 . .
N2 C27 H27A 108.5 . .
N2 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C28 C27 N2 115.0(8) . .
C28 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
N1 C18 H18A 108.5 . .
N1 C18 H18B 108.5 . .
C19 C18 N1 115.2(8) . .
C19 C18 H18A 108.5 . .
C19 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C19 C20 H20A 108.8 . .
C19 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C21 C20 C19 113.8(10) . .
C21 C20 H20A 108.8 . .
C21 C20 H20B 108.8 . .
C6 C7 H7A 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C8 C7 C6 110.0(9) . .
C8 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C10 H10A 108.0 . .
N1 C10 H10B 107.9 . .
H10A C10 H10B 107.2 . .
C11 C10 N1 117.4(8) . .
C11 C10 H10A 107.9 . .
C11 C10 H10B 108.0 . .
N2 C31 H31C 109.3 . .
N2 C31 H31D 109.3 . .
N2 C31 H31A 106.7 . .
N2 C31 H31B 106.7 . .
N2 C31 C32B 111.5(14) . .
N2 C31 C32A 122.5(18) . .
H31C C31 H31D 108.0 . .
H31C C31 H31A 18.9 . .
H31C C31 H31B 88.1 . .
H31D C31 H31A 125.0 . .
H31D C31 H31B 23.0 . .
H31A C31 H31B 106.6 . .
C32B C31 H31C 109.3 . .
C32B C31 H31D 109.3 . .
C32B C31 H31A 94.0 . .
C32B C31 H31B 128.6 . .
C32A C31 H31C 117.2 . .
C32A C31 H31D 87.0 . .
C32A C31 H31A 106.8 . .
C32A C31 H31B 106.7 . .
C32A C31 C32B 22.3(16) . .
H15A C15 H15B 108.4 . .
C14 C15 H15A 110.1 . .
C14 C15 H15B 110.0 . .
C14 C15 C16 108.2(10) . .
C16 C15 H15A 110.1 . .
C16 C15 H15B 110.1 . .
C27 C28 H28A 109.6 . .
C27 C28 H28B 109.6 . .
C27 C28 C29 110.1(9) . .
H28A C28 H28B 108.1 . .
C29 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
N1 C14 H14A 108.4 . .
N1 C14 H14B 108.4 . .
C15 C14 N1 115.6(9) . .
C15 C14 H14A 108.4 . .
C15 C14 H14B 108.4 . .
H14A C14 H14B 107.5 . .
C10 C11 H11A 109.9 . .
C10 C11 H11B 109.9 . .
C10 C11 C12 108.9(9) . .
H11A C11 H11B 108.3 . .
C12 C11 H11A 109.9 . .
C12 C11 H11B 109.9 . .
H36A C36 H36B 108.2 . .
C35 C36 H36A 109.7 . .
C35 C36 H36B 109.7 . .
C35 C36 C37 109.8(10) . .
C37 C36 H36A 109.7 . .
C37 C36 H36B 109.7 . .
N2 C35 H35A 108.6 . .
N2 C35 H35B 108.6 . .
C36 C35 N2 114.6(10) . .
C36 C35 H35A 108.6 . .
C36 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
C7 C8 C9 112.7(10) . .
C7 C8 H8A 109.1 . .
C7 C8 H8B 109.0 . .
C9 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C28 C29 H29A 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C30 C29 C28 111.2(10) . .
C30 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
H23C C23 H23D 108.3 . .
H23C C23 H23A 21.9 . .
H23C C23 H23B 87.3 . .
H23D C23 H23A 126.3 . .
H23D C23 H23B 23.4 . .
H23A C23 H23B 107.8 . .
C22 C23 H23C 109.8 . .
C22 C23 H23D 109.8 . .
C22 C23 H23A 109.0 . .
C22 C23 H23B 109.0 . .
C25B C23 H23C 109.8 . .
C25B C23 H23D 109.8 . .
C25B C23 H23A 90.3 . .
C25B C23 H23B 128.8 . .
C25B C23 C22 109.3(16) . .
C25B C23 C25A 22.7(16) . .
C25A C23 H23C 125.0 . .
C25A C23 H23D 88.0 . .
C25A C23 H23A 109.0 . .
C25A C23 H23B 109.0 . .
C25A C23 C22 113.0(15) . .
N2 C22 C23 113.3(9) . .
N2 C22 H22A 108.9 . .
N2 C22 H22B 108.9 . .
C23 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C57 N5 C56 122.5(17) . .
C57 N5 C55 120.3(16) . .
C56 N5 C55 116.9(14) . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
C17 C16 C15 111.5(12) . .
C17 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C36 C37 H37A 108.8 . .
C36 C37 H37B 108.9 . .
H37A C37 H37B 107.7 . .
C38 C37 C36 113.5(12) . .
C38 C37 H37A 108.9 . .
C38 C37 H37B 108.9 . .
C11 C12 H12A 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C13 C12 C11 113.7(12) . .
C13 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
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 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.4 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O25 C57 N5 126.2(17) . .
O25 C57 H57 116.9 . .
N5 C57 H57 116.9 . .
C12 C13 H13A 109.4 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C31 C32B H32A 109.7 . .
C31 C32B H32B 109.7 . .
C31 C32B C33B 109.8(19) . .
H32A C32B H32B 108.2 . .
C33B C32B H32A 109.7 . .
C33B C32B H32B 109.7 . .
C32B C33B H33A 108.3 . .
C32B C33B H33B 108.3 . .
H33A C33B H33B 107.4 . .
C34B C33B C32B 116(3) . .
C34B C33B H33A 108.4 . .
C34B C33B H33B 108.3 . .
C23 C25B H25A 109.8 . .
C23 C25B H25B 109.7 . .
H25A C25B H25B 108.2 . .
C26B C25B C23 110(2) . .
C26B C25B H25A 109.8 . .
C26B C25B H25B 109.7 . .
C25B C26B H26A 109.5 . .
C25B C26B H26B 109.4 . .
C25B C26B H26C 109.5 . .
H26A C26B H26B 109.5 . .
H26A C26B H26C 109.5 . .
H26B C26B H26C 109.5 . .
N5 C56 H56A 109.5 . .
N5 C56 H56B 109.5 . .
N5 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N5 C55 H55A 109.5 . .
N5 C55 H55B 109.5 . .
N5 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C33B C34B H34A 109.4 . .
C33B C34B H34B 109.5 . .
C33B C34B H34C 109.5 . .
H34A C34B H34B 109.5 . .
H34A C34B H34C 109.5 . .
H34B C34B H34C 109.5 . .
C43 N3 C47 111(2) . .
C39 N3 C47 108.2(15) . .
C39 N3 C43 110.4(14) . .
C39 N3 C51 109(2) . .
C51 N3 C47 102.7(19) . .
C51 N3 C43 115.0(15) . .
H48A C48 H48B 108.3 . .
C47 C48 H48A 109.9 . .
C47 C48 H48B 109.9 . .
C47 C48 C49 108.8(11) . .
C49 C48 H48A 109.9 . .
C49 C48 H48B 109.9 . .
N3 C47 H47A 108.3 . .
N3 C47 H47B 108.3 . .
C48 C47 N3 116(2) . .
C48 C47 H47A 108.3 . .
C48 C47 H47B 108.3 . .
H47A C47 H47B 107.4 . .
N3 C43 H43A 110.0 . .
N3 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
C44B C43 N3 109.0(13) . .
C44B C43 H43A 109.9 . .
C44B C43 H43B 109.8 . .
N3 C39 H39A 109.1 . .
N3 C39 H39B 109.0 . .
N3 C39 C40 112.7(11) . .
H39A C39 H39B 107.8 . .
C40 C39 H39A 109.1 . .
C40 C39 H39B 109.0 . .
C48 C49 H49A 111.0 . .
C48 C49 H49B 110.9 . .
H49A C49 H49B 109.0 . .
C50 C49 C48 104.1(14) . .
C50 C49 H49A 110.9 . .
C50 C49 H49B 110.9 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C42 H42A 109.6 . .
C41 C42 H42B 109.4 . .
C41 C42 H42C 109.4 . .
C39 C40 H40A 110.0 . .
C39 C40 H40B 109.9 . .
C39 C40 C41 108.6(11) . .
H40A C40 H40B 108.4 . .
C41 C40 H40A 109.9 . .
C41 C40 H40B 110.1 . .
C42 C41 C40 117(2) . .
C42 C41 H41A 108.0 . .
C42 C41 H41B 108.1 . .
C40 C41 H41A 108.0 . .
C40 C41 H41B 108.1 . .
H41A C41 H41B 107.3 . .
H45A C45B H45B 108.4 . .
C46B C45B H45A 110.1 . .
C46B C45B H45B 110.1 . .
C44B C45B H45A 110.2 . .
C44B C45B H45B 110.2 . .
C44B C45B C46B 107.9(10) . .
H53A C53 H53B 108.3 . .
C54B C53 H53A 109.5 . .
C54B C53 H53B 110.3 . .
C52 C53 H53A 109.6 . .
C52 C53 H53B 110.1 . .
C52 C53 C54B 109.0(11) . .
C45B C46B H46A 109.4 . .
C45B C46B H46B 109.5 . .
C45B C46B H46C 109.4 . .
H46A C46B H46B 109.5 . .
H46A C46B H46C 109.5 . .
H46B C46B H46C 109.5 . .
C53 C54B H54A 112.6 . .
C53 C54B H54B 110.00 . .
C53 C54B H54C 112.0 . .
H54A C54B H54B 106.5 . .
H54A C54B H54C 106.7 . .
H54B C54B H54C 110.00 . .
C43 C44B C45B 110.4(11) . .
C43 C44B H44A 109.5 . .
C43 C44B H44B 109.5 . .
C45B C44B H44A 109.7 . .
C45B C44B H44B 109.6 . .
H44A C44B H44B 108.1 . .
N3 C51 H51A 97.4 . .
N3 C51 H51B 97.4 . .
N3 C51 C52 156(3) . .
H51A C51 H51B 103.6 . .
C52 C51 H51A 97.4 . .
C52 C51 H51B 97.3 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
C49 C50 H50C 109.4 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C1B C1A H1AA 109.5 . .
C1B C1A H1AB 109.5 . .
C1B C1A H1AC 109.5 . .
C1F O30 H30 109.5 . .
C1C O1B H1BA 109.5 . .
C23 C25A H25C 109.0 . .
C23 C25A H25D 109.0 . .
H25C C25A H25D 107.8 . .
C26A C25A C23 113(2) . .
C26A C25A H25C 109.0 . .
C26A C25A H25D 109.0 . .
H33C C33A H33D 107.3 . .
C34A C33A H33C 108.1 . .
C34A C33A H33D 108.2 . .
C32A C33A H33C 108.1 . .
C32A C33A H33D 108.1 . .
C32A C33A C34A 117(3) . .
C31 C32A H32C 108.6 . .
C31 C32A H32D 108.7 . .
C33A C32A C31 114(3) . .
C33A C32A H32C 108.7 . .
C33A C32A H32D 108.7 . .
H32C C32A H32D 107.6 . .
N29A C1B C1A 179(2) . .
C53 C52 C51 90.6(7) . .
C53 C52 H52A 113.8 . .
C53 C52 H52B 113.2 . .
C51 C52 H52A 113.7 . .
C51 C52 H52B 113.4 . .
H52A C52 H52B 110.8 . .
H1DA C1D H1DB 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C1F C1D H1DA 109.5 . .
C1F C1D H1DB 109.5 . .
C1F C1D H1DC 109.4 . .
H1EA C1E H1EB 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
C1C C1E H1EA 109.8 . .
C1C C1E H1EB 109.3 . .
C1C C1E H1EC 109.3 . .
O30 C1F C1D 118(3) . .
O30 C1F H1FA 107.7 . .
O30 C1F H1FB 107.7 . .
C1D C1F H1FA 107.7 . .
C1D C1F H1FB 107.7 . .
H1FA C1F H1FB 107.1 . .
O1B C1C H1CA 102.6 . .
O1B C1C H1CB 102.5 . .
C1E C1C O1B 138(4) . .
C1E C1C H1CA 102.8 . .
C1E C1C H1CB 102.3 . .
H1CA C1C H1CB 105.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O1 1.953(6) .
Cr1 O6 1.972(6) .
Cr1 O4 1.993(6) .
Cr1 O2 1.967(6) .
Cr1 O5 1.977(6) .
Cr1 O3 1.978(6) .
Mo5 O1 2.319(6) .
Mo5 O10 1.915(6) .
Mo5 O6 2.328(6) .
Mo5 O22 1.704(6) .
Mo5 O11 1.938(7) .
Mo5 O21 1.703(7) .
Mo1 O4 2.263(7) .
Mo1 O14 1.698(9) .
Mo1 O7 2.081(7) .
Mo1 O3 2.281(6) .
Mo1 O12 1.874(7) .
Mo1 O13 1.701(7) .
Mo4 O1 2.316(6) .
Mo4 O10 1.931(6) .
Mo4 O19 1.701(7) .
Mo4 O5 2.315(6) .
Mo4 O20 1.699(7) .
Mo4 O9 1.953(6) .
Mo6 O24 1.698(8) .
Mo6 O6 2.327(6) .
Mo6 O3 2.385(6) .
Mo6 O11 1.894(6) .
Mo6 O23 1.699(7) .
Mo6 O12 1.971(6) .
Mo2 O4 2.258(6) .
Mo2 O2 2.287(6) .
Mo2 O7 2.085(8) .
Mo2 O16 1.699(7) .
Mo2 O8 1.865(7) .
Mo2 O15 1.699(7) .
Mo3 O17 1.696(8) .
Mo3 O2 2.381(7) .
Mo3 O5 2.293(6) .
Mo3 O9 1.891(6) .
Mo3 O8 1.970(7) .
Mo3 O18 1.707(7) .
O1 H1 0.9800 .
O6 H6 0.9800 .
O4 H4 0.9800 .
O2 C1 1.460(12) .
O7 C2 1.463(14) .
O5 H5 0.9800 .
O3 C3 1.451(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.527(15) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C4 1.528(15) .
C4 C2 1.526(16) .
C4 C5 1.550(16) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
N1 C6 1.501(13) .
N1 C18 1.523(12) .
N1 C10 1.530(12) .
N1 C14 1.530(13) .
N2 C27 1.529(13) .
N2 C31 1.518(15) .
N2 C35 1.526(14) .
N2 C22 1.520(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.520(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C18 1.516(13) .
C19 C20 1.535(15) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.514(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.526(16) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.519(16) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.518(14) .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32B 1.534(11) .
C31 C32A 1.527(12) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C14 1.511(15) .
C15 C16 1.534(17) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.520(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.520(16) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C35 1.511(17) .
C36 C37 1.527(15) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C9 C8 1.528(15) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.511(18) .
C23 H23C 0.9700 .
C23 H23D 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C22 1.534(15) .
C23 C25B 1.522(11) .
C23 C25A 1.533(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O25 C57 1.202(16) .
N5 C57 1.293(17) .
N5 C56 1.42(2) .
N5 C55 1.47(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.507(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.513(19) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.519(17) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C57 H57 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C32B H32A 0.9700 .
C32B H32B 0.9700 .
C32B C33B 1.534(12) .
C33B H33A 0.9700 .
C33B H33B 0.9700 .
C33B C34B 1.534(12) .
C25B H25A 0.9700 .
C25B H25B 0.9700 .
C25B C26B 1.51(4) .
C26B H26A 0.9600 .
C26B H26B 0.9600 .
C26B H26C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C34B H34A 0.9601 .
C34B H34B 0.9601 .
C34B H34C 0.9601 .
N3 C47 1.57(3) .
N3 C43 1.57(2) .
N3 C39 1.470(11) .
N3 C51 1.494(11) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 C47 1.508(12) .
C48 C49 1.545(11) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44B 1.518(12) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.523(11) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.530(12) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C42 C41 1.518(11) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C41 1.528(11) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C45B H45A 0.9700 .
C45B H45B 0.9700 .
C45B C46B 1.545(8) .
C45B C44B 1.530(8) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54B 1.539(7) .
C53 C52 1.527(12) .
C46B H46A 0.9600 .
C46B H46B 0.9600 .
C46B H46C 0.9600 .
C54B H54A 0.9887 .
C54B H54B 0.9864 .
C54B H54C 0.9871 .
C44B H44A 0.9700 .
C44B H44B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.539(12) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C1A C1B 1.38(2) .
O30 H30 0.8200 .
O30 C1F 1.45(4) .
O1B H1BA 0.8200 .
O1B C1C 1.77(5) .
C25A H25C 0.9700 .
C25A H25D 0.9700 .
C25A C26A 1.51(4) .
C26A H26D 0.9600 .
C26A H26E 0.9600 .
C26A H26F 0.9600 .
C33A H33C 0.9700 .
C33A H33D 0.9700 .
C33A C34A 1.523(12) .
C33A C32A 1.48(5) .
C34A H34D 0.9600 .
C34A H34E 0.9600 .
C34A H34F 0.9600 .
C32A H32C 0.9700 .
C32A H32D 0.9700 .
N29A C1B 1.15(2) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C1D H1DA 0.9600 .
C1D H1DB 0.9600 .
C1D H1DC 0.9600 .
C1D C1F 1.72(4) .
C1E H1EA 0.9600 .
C1E H1EB 0.9600 .
C1E H1EC 0.9600 .
C1E C1C 1.90(10) .
C1F H1FA 0.9700 .
C1F H1FB 0.9700 .
C1C H1CA 0.9700 .
C1C H1CB 0.9700 .
