#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:43:28 +0100 (jue 07 de nov de 2019) $
#$Revision: 224317 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/88/7048872.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_7048872
loop_
_publ_author_name
'Healy, Colm'
'Steuber, Friedrich W.'
'Wix, Paul'
'Macreadie, Lauren K.'
'Kathalikkattil, Amal Cherian'
'Schmitt, Wolfgang'
_publ_section_title
;
 Assembly, disassembly and reassembly: a "top-down" synthetic
 strategy towards hybrid, mixed-metal {Mo₁₀Co₆} POM
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3018
_journal_page_last               3027
_journal_paper_doi               10.1039/c9dt00075e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C22 H42 Co3 Mo5 N O29 P3, C16 H36 N, 3.75(C2 H3 N)'
_chemical_formula_sum            'C45.5 H87.25 Co3 Mo5 N5.75 O29 P3'
_chemical_formula_weight         1928.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.6320(10)
_cell_angle_beta                 95.0120(10)
_cell_angle_gamma                101.6640(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7500(4)
_cell_length_b                   16.8554(5)
_cell_length_c                   17.1095(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.27
_cell_volume                     3653.80(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73920
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.089
_diffrn_reflns_theta_min         1.532
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0659 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.9130. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       rod
_exptl_crystal_F_000             1937
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         22705
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      15.259
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²+2.6196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14007
_reflns_number_total             22705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           fs057
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_original_cell_volume        3653.79(19)
_cod_original_formula_sum        'C45.50 H87.25 Co3 Mo5 N5.75 O29 P3'
_cod_database_code               7048872
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1_1-C1_1
 N1_2-C1_2
 N1_3-C1_3
 N1_4-C1_4
 1.16 with sigma of 0.01
 C2_1-C1_1
 C2_2-C1_2
 C2_3-C1_3
 C2_4-C1_4
 1.43 with sigma of 0.01
3. Others
 Fixed Sof: N1(0.75) C1(0.75) C2(0.75) H2A(0.75) H2B(0.75) H2C(0.75)
4.a Riding coordinates:
 O7(H7A,H7B), O25(H25A,H25B), O24(H24A,H24B)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B), C24(H24C,H24D), C27(H27A,H27B), C33(H33A,H33B),
 C37(H37A,H37B), C28(H28A,H28B), C31(H31A,H31B), C35(H35A,H35B), C32(H32A,H32B),
  C25(H25C,H25D), C29(H29A,H29B), C36(H36A,H36B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C18(H18), C15(H15), C17(H17), C4(H4), C5(H5)
4.d Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C38(H38A,
 H38B,H38C), C26(H26A,H26B,H26C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C2(H2A,H2B,
 H2C), C2(H2A,H2B,H2C)
;
_olex2_submission_original_sample_id CH889
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.42769(2) 0.45383(3) 0.35404(2) 0.01096(8) Uani 1 1 d . .
Mo4 Mo 0.16604(3) 0.28811(3) 0.29673(2) 0.01304(8) Uani 1 1 d . .
Mo3 Mo 0.37140(3) 0.63817(3) 0.27980(2) 0.01356(8) Uani 1 1 d . .
Mo5 Mo 0.32017(3) 0.28412(3) 0.15895(2) 0.01484(9) Uani 1 1 d . .
Mo2 Mo 0.42734(3) 0.47256(3) 0.14714(2) 0.01518(9) Uani 1 1 d . .
Co3 Co 0.32961(4) 0.56543(4) 0.55423(4) 0.01240(13) Uani 1 1 d . .
Co2 Co 0.66842(4) 0.77772(4) 0.58042(4) 0.01461(13) Uani 1 1 d . .
Co1 Co 0.61755(4) 0.70447(4) 0.39185(4) 0.01479(13) Uani 1 1 d . .
P1 P 0.42360(8) 0.72189(8) 0.48610(7) 0.0127(2) Uani 1 1 d . .
P2 P 0.20869(8) 0.36359(8) 0.50413(7) 0.0129(2) Uani 1 1 d . .
P3 P 0.19348(8) 0.45321(8) 0.22050(7) 0.0132(2) Uani 1 1 d . .
O29 O 0.5440(2) 0.4308(2) 0.36719(18) 0.0146(7) Uani 1 1 d . .
O12 O 0.1864(2) 0.3690(2) 0.41541(18) 0.0158(7) Uani 1 1 d . .
O11 O 0.2514(2) 0.4527(2) 0.56556(18) 0.0158(7) Uani 1 1 d . .
O4 O 0.5375(2) 0.7373(2) 0.48322(18) 0.0144(7) Uani 1 1 d . .
O10 O 0.3982(2) 0.5026(2) 0.44975(18) 0.0145(7) Uani 1 1 d . .
O9 O 0.3982(2) 0.6860(2) 0.55485(18) 0.0157(7) Uani 1 1 d . .
O15 O 0.2426(2) 0.5457(2) 0.27594(18) 0.0154(7) Uani 1 1 d . .
O18 O 0.1879(2) 0.2525(2) 0.18587(18) 0.0147(7) Uani 1 1 d . .
O16 O 0.1508(2) 0.4017(2) 0.27475(18) 0.0156(7) Uani 1 1 d . .
O13 O 0.3321(2) 0.3555(2) 0.30254(18) 0.0139(7) Uani 1 1 d . .
O7 O 0.5698(2) 0.7789(2) 0.65786(19) 0.0175(7) Uani 1 1 d . .
H7A H 0.5092 0.7442 0.6403 0.026 Uiso 1 1 d R .
H7B H 0.5783 0.7870 0.7115 0.026 Uiso 1 1 d R .
O14 O 0.2683(2) 0.4106(2) 0.16907(18) 0.0139(6) Uani 1 1 d . .
O25 O 0.6565(2) 0.6028(2) 0.32036(19) 0.0175(7) Uani 1 1 d . .
H25A H 0.6083 0.5734 0.2780 0.026 Uiso 1 1 d R .
H25B H 0.6609 0.5666 0.3477 0.026 Uiso 1 1 d R .
O2 O 0.3713(2) 0.5721(2) 0.17040(19) 0.0168(7) Uani 1 1 d . .
O8 O 0.3623(2) 0.6597(2) 0.40200(18) 0.0142(7) Uani 1 1 d . .
O17 O 0.4384(2) 0.3728(2) 0.17611(19) 0.0160(7) Uani 1 1 d . .
O24 O 0.2103(2) 0.5524(2) 0.45836(19) 0.0171(7) Uani 1 1 d . .
H24A H 0.1859 0.4994 0.4263 0.007(12) Uiso 1 1 d R .
H24B H 0.2374 0.5782 0.4253 0.06(2) Uiso 1 1 d R .
O3 O 0.4977(2) 0.6959(2) 0.30678(18) 0.0159(7) Uani 1 1 d . .
O23 O 0.2828(2) 0.3067(2) 0.50656(18) 0.0157(7) Uani 1 1 d . .
O27 O 0.3956(2) 0.4319(2) 0.04266(19) 0.0201(7) Uani 1 1 d . .
O21 O 0.2163(2) 0.2156(2) 0.33240(19) 0.0162(7) Uani 1 1 d . .
O6 O 0.7009(2) 0.8245(2) 0.40590(19) 0.0212(8) Uani 1 1 d . .
O22 O 0.0407(2) 0.2459(2) 0.28214(19) 0.0192(7) Uani 1 1 d . .
O1 O 0.4340(2) 0.5259(2) 0.29439(18) 0.0139(6) Uani 1 1 d . .
O19 O 0.2910(2) 0.2444(2) 0.05410(19) 0.0203(7) Uani 1 1 d . .
O20 O 0.3743(2) 0.2100(2) 0.18466(19) 0.0199(7) Uani 1 1 d . .
O28 O 0.5529(2) 0.5228(2) 0.16464(19) 0.0192(7) Uani 1 1 d . .
O5 O 0.7193(2) 0.8796(2) 0.5473(2) 0.0198(7) Uani 1 1 d . .
O26 O 0.3089(2) 0.7101(2) 0.26259(19) 0.0195(7) Uani 1 1 d . .
N1 N 0.2702(3) 0.6295(3) 0.6590(2) 0.0158(8) Uani 1 1 d . .
C6 C 0.0896(3) 0.4577(3) 0.1498(3) 0.0208(10) Uani 1 1 d . .
C10 C 0.0896(3) 0.3152(3) 0.5295(3) 0.0153(9) Uani 1 1 d . .
C14 C 0.3289(3) 0.6880(3) 0.7265(3) 0.0218(11) Uani 1 1 d . .
H14 H 0.3998 0.6977 0.7294 0.026 Uiso 1 1 calc R .
C7 C 0.0332(4) 0.3661(3) 0.0968(3) 0.0285(12) Uani 1 1 d . .
H7C H 0.0120 0.3330 0.1332 0.043 Uiso 1 1 calc GR .
H7D H 0.0776 0.3389 0.0614 0.043 Uiso 1 1 calc GR .
H7E H -0.0262 0.3680 0.0619 0.043 Uiso 1 1 calc GR .
C16 C 0.1870(4) 0.7196(4) 0.7892(3) 0.0308(13) Uani 1 1 d . .
H16 H 0.1588 0.7505 0.8340 0.037 Uiso 1 1 calc R .
C8 C 0.0207(4) 0.5049(4) 0.1999(3) 0.0279(12) Uani 1 1 d . .
H8A H 0.0586 0.5630 0.2332 0.042 Uiso 1 1 calc GR .
H8B H -0.0058 0.4741 0.2368 0.042 Uiso 1 1 calc GR .
H8C H -0.0352 0.5079 0.1622 0.042 Uiso 1 1 calc GR .
C18 C 0.1707(3) 0.6155(3) 0.6565(3) 0.0219(11) Uani 1 1 d . .
H18 H 0.1285 0.5738 0.6087 0.026 Uiso 1 1 calc R .
C9 C 0.1328(4) 0.5067(4) 0.0925(3) 0.0270(12) Uani 1 1 d . .
H9A H 0.1745 0.4744 0.0581 0.040 Uiso 1 1 calc GR .
H9B H 0.1740 0.5634 0.1265 0.040 Uiso 1 1 calc GR .
H9C H 0.0775 0.5132 0.0567 0.040 Uiso 1 1 calc GR .
C15 C 0.2904(4) 0.7350(4) 0.7923(3) 0.0300(12) Uani 1 1 d . .
H15 H 0.3340 0.7771 0.8389 0.036 Uiso 1 1 calc R .
C17 C 0.1260(4) 0.6591(4) 0.7205(3) 0.0289(12) Uani 1 1 d . .
H17 H 0.0549 0.6472 0.7169 0.035 Uiso 1 1 calc R .
C19 C 0.3853(3) 0.8221(3) 0.5047(3) 0.0171(9) Uani 1 1 d . .
C2 C 0.7809(3) 0.9697(3) 0.4707(3) 0.0221(11) Uani 1 1 d . .
H2A H 0.7593 0.9729 0.4152 0.027 Uiso 1 1 calc R .
H2B H 0.7598 1.0152 0.5126 0.027 Uiso 1 1 calc R .
C1 C 0.7287(3) 0.8828(3) 0.4747(3) 0.0203(10) Uani 1 1 d . .
C11 C 0.0113(3) 0.3639(4) 0.5114(4) 0.0301(13) Uani 1 1 d . .
H11A H 0.0048 0.3603 0.4528 0.045 Uiso 1 1 calc GR .
H11B H 0.0333 0.4242 0.5466 0.045 Uiso 1 1 calc GR .
H11C H -0.0539 0.3382 0.5233 0.045 Uiso 1 1 calc GR .
C3 C 0.8947(3) 0.9859(3) 0.4863(3) 0.0212(10) Uani 1 1 d . .
C20 C 0.4205(4) 0.8792(3) 0.5955(3) 0.0254(11) Uani 1 1 d . .
H20A H 0.3887 0.8504 0.6319 0.038 Uiso 1 1 calc GR .
H20B H 0.4015 0.9339 0.6040 0.038 Uiso 1 1 calc GR .
H20C H 0.4937 0.8900 0.6087 0.038 Uiso 1 1 calc GR .
C4 C 0.9465(4) 0.9558(3) 0.4215(3) 0.0228(11) Uani 1 1 d . .
H4 H 0.9100 0.9258 0.3671 0.027 Uiso 1 1 calc R .
C21 C 0.2693(3) 0.7994(3) 0.4855(3) 0.0259(12) Uani 1 1 d . .
H21A H 0.2472 0.7661 0.4266 0.039 Uiso 1 1 calc GR .
H21B H 0.2456 0.8523 0.4985 0.039 Uiso 1 1 calc GR .
H21C H 0.2416 0.7655 0.5194 0.039 Uiso 1 1 calc GR .
C12 C 0.0536(3) 0.2202(3) 0.4769(3) 0.0244(11) Uani 1 1 d . .
H12A H 0.1023 0.1890 0.4899 0.037 Uiso 1 1 calc GR .
H12B H 0.0474 0.2145 0.4179 0.037 Uiso 1 1 calc GR .
H12C H -0.0120 0.1962 0.4894 0.037 Uiso 1 1 calc GR .
C13 C 0.1025(4) 0.3228(4) 0.6223(3) 0.0341(14) Uani 1 1 d . .
H13A H 0.1254 0.3834 0.6565 0.051 Uiso 1 1 calc GR .
H13B H 0.1523 0.2918 0.6335 0.051 Uiso 1 1 calc GR .
H13C H 0.0379 0.2979 0.6357 0.051 Uiso 1 1 calc GR .
C5 C 0.9487(4) 1.0313(3) 0.5653(3) 0.0237(11) Uani 1 1 d . .
H5 H 0.9147 1.0533 0.6100 0.028 Uiso 1 1 calc R .
C22 C 0.4303(4) 0.8698(3) 0.4478(3) 0.0275(12) Uani 1 1 d . .
H22A H 0.5038 0.8852 0.4616 0.041 Uiso 1 1 calc GR .
H22B H 0.4058 0.9219 0.4558 0.041 Uiso 1 1 calc GR .
H22C H 0.4099 0.8326 0.3898 0.041 Uiso 1 1 calc GR .
N2 N 0.5677(3) 0.8273(3) 0.1517(2) 0.0199(9) Uani 1 1 d . .
C23 C 0.6254(3) 0.7706(3) 0.1824(3) 0.0188(10) Uani 1 1 d . .
H23A H 0.6566 0.8018 0.2410 0.023 Uiso 1 1 calc R .
H23B H 0.5765 0.7181 0.1812 0.023 Uiso 1 1 calc R .
C24 C 0.7065(3) 0.7442(3) 0.1334(3) 0.0220(11) Uani 1 1 d . .
H24C H 0.7566 0.7959 0.1345 0.026 Uiso 1 1 calc R .
H24D H 0.6764 0.7115 0.0748 0.026 Uiso 1 1 calc R .
C27 C 0.6397(3) 0.9072(3) 0.1489(3) 0.0204(10) Uani 1 1 d . .
H27A H 0.5999 0.9427 0.1301 0.025 Uiso 1 1 calc R .
H27B H 0.6830 0.8895 0.1068 0.025 Uiso 1 1 calc R .
C33 C 0.3742(4) 0.6666(4) -0.0371(3) 0.0265(12) Uani 1 1 d . .
H33A H 0.3413 0.7115 -0.0447 0.032 Uiso 1 1 calc R .
H33B H 0.4212 0.6573 -0.0778 0.032 Uiso 1 1 calc R .
C37 C 0.3642(4) 0.9283(3) 0.2625(3) 0.0254(11) Uani 1 1 d . .
H37A H 0.3205 0.8731 0.2607 0.030 Uiso 1 1 calc R .
H37B H 0.4057 0.9547 0.3183 0.030 Uiso 1 1 calc R .
C28 C 0.7071(4) 0.9627(3) 0.2305(3) 0.0239(11) Uani 1 1 d . .
H28A H 0.7532 0.9303 0.2469 0.029 Uiso 1 1 calc R .
H28B H 0.6653 0.9771 0.2745 0.029 Uiso 1 1 calc R .
C31 C 0.5111(3) 0.7806(3) 0.0639(3) 0.0226(11) Uani 1 1 d . .
H31A H 0.4769 0.8203 0.0465 0.027 Uiso 1 1 calc R .
H31B H 0.5610 0.7676 0.0265 0.027 Uiso 1 1 calc R .
C34 C 0.2952(4) 0.5844(4) -0.0542(4) 0.0387(15) Uani 1 1 d . .
H34A H 0.2597 0.5663 -0.1113 0.058 Uiso 1 1 calc GR .
H34B H 0.2471 0.5938 -0.0154 0.058 Uiso 1 1 calc GR .
H34C H 0.3274 0.5397 -0.0471 0.058 Uiso 1 1 calc GR .
C35 C 0.4962(3) 0.8517(3) 0.2127(3) 0.0218(11) Uani 1 1 d . .
H35A H 0.4501 0.7984 0.2127 0.026 Uiso 1 1 calc R .
H35B H 0.5362 0.8794 0.2691 0.026 Uiso 1 1 calc R .
C32 C 0.4337(4) 0.6981(3) 0.0507(3) 0.0260(11) Uani 1 1 d . .
H32A H 0.3874 0.7080 0.0919 0.031 Uiso 1 1 calc R .
H32B H 0.4677 0.6540 0.0587 0.031 Uiso 1 1 calc R .
C25 C 0.7581(4) 0.6890(4) 0.1705(4) 0.0331(13) Uani 1 1 d . .
H25C H 0.7879 0.7221 0.2290 0.040 Uiso 1 1 calc R .
H25D H 0.7073 0.6379 0.1700 0.040 Uiso 1 1 calc R .
C29 C 0.7689(4) 1.0456(4) 0.2223(4) 0.0328(13) Uani 1 1 d . .
H29A H 0.8104 1.0310 0.1781 0.039 Uiso 1 1 calc R .
H29B H 0.7226 1.0777 0.2057 0.039 Uiso 1 1 calc R .
C30 C 0.8364(4) 1.1018(4) 0.3024(4) 0.0332(13) Uani 1 1 d . .
H30A H 0.8739 1.1542 0.2948 0.050 Uiso 1 1 calc GR .
H30B H 0.8836 1.0708 0.3182 0.050 Uiso 1 1 calc GR .
H30C H 0.7954 1.1169 0.3462 0.050 Uiso 1 1 calc GR .
C36 C 0.4337(4) 0.9107(4) 0.1970(3) 0.0276(12) Uani 1 1 d . .
H36A H 0.3928 0.8842 0.1410 0.033 Uiso 1 1 calc R .
H36B H 0.4785 0.9655 0.1990 0.033 Uiso 1 1 calc R .
C38 C 0.2984(4) 0.9873(4) 0.2493(4) 0.0338(13) Uani 1 1 d . .
H38A H 0.2545 0.9601 0.1954 0.051 Uiso 1 1 calc GR .
H38B H 0.3412 1.0419 0.2504 0.051 Uiso 1 1 calc GR .
H38C H 0.2573 0.9980 0.2936 0.051 Uiso 1 1 calc GR .
C26 C 0.8397(4) 0.6602(4) 0.1232(4) 0.0387(15) Uani 1 1 d . .
H26A H 0.8098 0.6240 0.0662 0.058 Uiso 1 1 calc GR .
H26B H 0.8731 0.6273 0.1507 0.058 Uiso 1 1 calc GR .
H26C H 0.8892 0.7105 0.1221 0.058 Uiso 1 1 calc GR .
N1_1 N 1.5332(4) 1.0747(4) 0.1051(4) 0.0649(18) Uani 1 1 d D .
C1_1 C 1.4502(4) 1.0566(4) 0.0787(4) 0.0438(16) Uani 1 1 d D .
C2_1 C 1.3448(5) 1.0323(5) 0.0435(4) 0.0551(19) Uani 1 1 d D .
H2A_1 H 1.3045 1.0153 0.0829 0.083 Uiso 1 1 calc GR .
H2B_1 H 1.3330 0.9841 -0.0084 0.083 Uiso 1 1 calc GR .
H2C_1 H 1.3255 1.0811 0.0322 0.083 Uiso 1 1 calc GR .
N1_2 N 2.0293(5) 2.1057(4) 0.7916(4) 0.0601(18) Uani 1 1 d D .
C1_2 C 1.9899(4) 2.0388(4) 0.7911(4) 0.0404(16) Uani 1 1 d D .
C2_2 C 1.9406(5) 1.9544(4) 0.7900(5) 0.062(2) Uani 1 1 d D .
H2A_2 H 1.8994 1.9225 0.7354 0.094 Uiso 1 1 calc GR .
H2B_2 H 1.8975 1.9593 0.8330 0.094 Uiso 1 1 calc GR .
H2C_2 H 1.9912 1.9239 0.8006 0.094 Uiso 1 1 calc GR .
N1_3 N 1.8758(5) 1.9814(5) 1.0293(5) 0.078(2) Uani 1 1 d D .
C1_3 C 1.9095(5) 1.9217(4) 1.0117(4) 0.055(2) Uani 1 1 d D .
C2_3 C 1.9564(5) 1.8509(4) 0.9923(4) 0.0526(19) Uani 1 1 d D .
H2A_3 H 1.9306 1.8137 0.9348 0.079 Uiso 1 1 calc GR .
H2B_3 H 1.9412 1.8180 1.0300 0.079 Uiso 1 1 calc GR .
H2C_3 H 2.0294 1.8726 0.9987 0.079 Uiso 1 1 calc GR .
N1_4 N 1.7942(7) 1.1944(6) 0.9596(6) 0.085(4) Uani 0.75 1 d D P
C1_4 C 1.8309(7) 1.2240(6) 0.9125(6) 0.042(2) Uani 0.75 1 d D P
C2_4 C 0.1279(6) 0.7493(6) 0.1432(6) 0.052(3) Uani 0.75 1 d D P
H2A_4 H 0.0756 0.6964 0.1157 0.078 Uiso 0.75 1 calc GR P
H2B_4 H 0.0978 0.7933 0.1769 0.078 Uiso 0.75 1 calc GR P
H2C_4 H 0.1793 0.7379 0.1790 0.078 Uiso 0.75 1 calc GR P
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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O29 Mo1 O13 109.85(14) . .
O29 Mo1 O1 108.90(14) . .
O10 Mo1 O29 109.25(14) . .
O10 Mo1 O13 108.57(14) . .
O10 Mo1 O1 109.18(14) . .
O1 Mo1 O13 111.07(13) . .
O12 Mo4 O16 79.77(12) . .
O12 Mo4 O13 83.29(11) . .
O18 Mo4 O12 156.03(13) . .
O18 Mo4 O16 84.68(13) . .
O18 Mo4 O13 75.76(11) . .
O16 Mo4 O13 78.49(11) . .
O21 Mo4 O12 89.85(13) . .
O21 Mo4 O18 99.66(14) . .
O21 Mo4 O16 161.35(12) . .
O21 Mo4 O13 84.98(12) . .
O22 Mo4 O12 99.93(13) . .
O22 Mo4 O18 99.34(14) . .
O22 Mo4 O16 94.33(14) . .
O22 Mo4 O13 171.56(14) . .
O22 Mo4 O21 102.76(15) . .
O15 Mo3 O1 76.45(11) . .
O2 Mo3 O15 86.10(13) . .
O2 Mo3 O8 155.81(14) . .
O2 Mo3 O1 76.75(12) . .
O8 Mo3 O15 77.41(12) . .
O8 Mo3 O1 82.21(11) . .
O3 Mo3 O15 158.25(14) . .
O3 Mo3 O2 99.96(13) . .
O3 Mo3 O8 89.69(13) . .
O3 Mo3 O1 84.59(13) . .
O26 Mo3 O15 95.66(14) . .
O26 Mo3 O2 99.86(14) . .
O26 Mo3 O8 99.27(14) . .
O26 Mo3 O3 103.73(15) . .
O26 Mo3 O1 171.52(13) . .
O18 Mo5 O13 73.85(11) . .
O18 Mo5 O14 80.63(12) . .
O14 Mo5 O13 74.52(10) . .
O17 Mo5 O18 146.87(13) . .
O17 Mo5 O13 80.14(12) . .
O17 Mo5 O14 72.82(12) . .
O19 Mo5 O18 98.74(14) . .
O19 Mo5 O13 167.19(13) . .
O19 Mo5 O14 94.16(14) . .
O19 Mo5 O17 102.55(14) . .
O19 Mo5 O20 104.09(16) . .
O20 Mo5 O18 100.08(14) . .
O20 Mo5 O13 87.69(13) . .
O20 Mo5 O14 161.34(12) . .
O20 Mo5 O17 99.00(14) . .
O14 Mo2 O1 75.53(10) . .
O2 Mo2 O14 81.14(12) . .
O2 Mo2 O1 73.32(12) . .
O17 Mo2 O14 72.70(11) . .
O17 Mo2 O2 145.89(13) . .
O17 Mo2 O1 79.13(12) . .
O27 Mo2 O14 93.07(13) . .
O27 Mo2 O2 100.53(15) . .
O27 Mo2 O17 102.34(15) . .
O27 Mo2 O1 167.63(13) . .
O27 Mo2 O28 105.02(15) . .
O28 Mo2 O14 161.42(12) . .
O28 Mo2 O2 99.32(15) . .
O28 Mo2 O17 98.80(14) . .
O28 Mo2 O1 86.75(12) . .
O29 Co3 O10 88.06(11) 2_666 .
O29 Co3 O24 171.40(12) 2_666 .
O29 Co3 N1 89.48(13) 2_666 .
O11 Co3 O29 92.39(12) . 2_666
O11 Co3 O10 94.69(12) . .
O11 Co3 O24 88.37(12) . .
O11 Co3 N1 86.78(14) . .
O9 Co3 O29 88.47(12) . 2_666
O9 Co3 O11 172.52(12) . .
O9 Co3 O10 92.77(12) . .
O9 Co3 O24 91.89(12) . .
O9 Co3 N1 85.80(14) . .
O24 Co3 O10 83.34(11) . .
N1 Co3 O10 177.19(13) . .
N1 Co3 O24 99.12(13) . .
O7 Co2 O4 85.48(12) . .
O7 Co2 O23 139.14(14) . 2_666
O7 Co2 O21 92.96(12) . 2_666
O7 Co2 O5 121.24(14) . .
O23 Co2 O4 81.38(11) 2_666 .
O23 Co2 O21 90.89(12) 2_666 2_666
O21 Co2 O4 166.00(13) 2_666 .
O5 Co2 O4 90.07(12) . .
O5 Co2 O23 97.38(13) . 2_666
O5 Co2 O21 102.55(13) . 2_666
O4 Co1 O3 89.88(12) . .
O4 Co1 O23 80.97(11) . 2_666
O4 Co1 O6 98.13(13) . .
O25 Co1 O4 140.71(14) . .
O25 Co1 O3 94.61(13) . .
O25 Co1 O23 85.75(12) . 2_666
O25 Co1 O6 119.26(13) . .
O3 Co1 O23 165.67(12) . 2_666
O6 Co1 O3 100.17(13) . .
O6 Co1 O23 92.08(12) . 2_666
O4 P1 O8 110.96(16) . .
O4 P1 C19 109.9(2) . .
O9 P1 O4 110.48(17) . .
O9 P1 O8 109.68(18) . .
O9 P1 C19 108.9(2) . .
O8 P1 C19 106.83(19) . .
O12 P2 C10 107.29(18) . .
O11 P2 O12 109.64(18) . .
O11 P2 O23 110.15(17) . .
O11 P2 C10 110.09(19) . .
O23 P2 O12 110.67(17) . .
O23 P2 C10 109.0(2) . .
O15 P3 O14 112.08(17) . .
O15 P3 C6 107.0(2) . .
O16 P3 O15 108.93(18) . .
O16 P3 O14 111.17(18) . .
O16 P3 C6 108.4(2) . .
O14 P3 C6 109.1(2) . .
Mo1 O29 Co3 149.51(17) . 2_666
P2 O12 Mo4 136.8(2) . .
P2 O11 Co3 133.05(18) . .
Co1 O4 Co2 93.40(11) . .
P1 O4 Co2 132.25(18) . .
P1 O4 Co1 133.21(18) . .
Mo1 O10 Co3 166.82(17) . .
P1 O9 Co3 132.59(18) . .
P3 O15 Mo3 135.50(18) . .
Mo4 O18 Mo5 120.27(14) . .
P3 O16 Mo4 136.58(19) . .
Mo1 O13 Mo4 143.33(16) . .
Mo1 O13 Mo5 120.21(14) . .
Mo4 O13 Mo5 89.79(10) . .
Co2 O7 H7A 119.5 . .
Co2 O7 H7B 130.7 . .
H7A O7 H7B 102.8 . .
Mo2 O14 Mo5 89.37(10) . .
P3 O14 Mo5 131.72(18) . .
P3 O14 Mo2 129.78(18) . .
Co1 O25 H25A 110.3 . .
Co1 O25 H25B 109.8 . .
H25A O25 H25B 103.8 . .
Mo3 O2 Mo2 120.40(16) . .
P1 O8 Mo3 136.70(18) . .
Mo5 O17 Mo2 118.81(15) . .
Co3 O24 H24A 112.8 . .
Co3 O24 H24B 106.5 . .
H24A O24 H24B 104.1 . .
Mo3 O3 Co1 135.36(18) . .
Co2 O23 Co1 93.16(12) 2_666 2_666
P2 O23 Co2 133.84(18) . 2_666
P2 O23 Co1 132.88(18) . 2_666
Mo4 O21 Co2 136.75(17) . 2_666
C1 O6 Co1 123.3(3) . .
Mo1 O1 Mo3 141.84(16) . .
Mo1 O1 Mo2 120.23(15) . .
Mo3 O1 Mo2 89.27(10) . .
C1 O5 Co2 128.4(3) . .
C14 N1 Co3 122.2(3) . .
C18 N1 Co3 119.7(3) . .
C18 N1 C14 118.0(4) . .
C7 C6 P3 109.1(3) . .
C7 C6 C9 109.3(4) . .
C8 C6 P3 109.0(3) . .
C8 C6 C7 111.2(4) . .
C8 C6 C9 109.7(4) . .
C9 C6 P3 108.5(3) . .
C11 C10 P2 107.9(3) . .
C11 C10 C13 109.8(4) . .
C12 C10 P2 110.8(3) . .
C12 C10 C11 109.7(4) . .
C12 C10 C13 108.8(4) . .
C13 C10 P2 109.9(3) . .
N1 C14 H14 118.8 . .
N1 C14 C15 122.5(4) . .
C15 C14 H14 118.8 . .
C6 C7 H7C 109.5 . .
C6 C7 H7D 109.5 . .
C6 C7 H7E 109.5 . .
H7C C7 H7D 109.5 . .
H7C C7 H7E 109.5 . .
H7D C7 H7E 109.5 . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C17 C16 C15 119.1(5) . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C18 H18 118.5 . .
N1 C18 C17 123.0(5) . .
C17 C18 H18 118.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C14 C15 C16 118.9(5) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C16 C17 C18 118.4(5) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C20 C19 P1 110.5(3) . .
C20 C19 C21 109.6(4) . .
C20 C19 C22 109.3(4) . .
C21 C19 P1 107.1(3) . .
C22 C19 P1 110.1(3) . .
C22 C19 C21 110.2(4) . .
H2A C2 H2B 107.8 . .
C1 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C3 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
C3 C2 C1 112.5(4) . .
O6 C1 O5 129.3(5) . .
O6 C1 C2 115.0(4) . .
O5 C1 C2 115.7(4) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C3 C2 120.4(4) . .
C5 C3 C2 120.5(4) . .
C5 C3 C4 119.1(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C3 C4 H4 119.3 . .
C3 C4 C5 121.3(4) . 2_776
C5 C4 H4 119.3 2_776 .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C3 C5 C4 119.6(4) . 2_776
C3 C5 H5 120.2 . .
C4 C5 H5 120.2 2_776 .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C27 N2 C23 110.7(3) . .
C27 N2 C31 106.6(3) . .
C27 N2 C35 110.2(4) . .
C31 N2 C23 111.3(4) . .
C35 N2 C23 106.7(4) . .
C35 N2 C31 111.3(3) . .
N2 C23 H23A 108.5 . .
N2 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C24 C23 N2 115.3(4) . .
C24 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
C23 C24 H24C 109.7 . .
C23 C24 H24D 109.7 . .
C23 C24 C25 110.0(4) . .
H24C C24 H24D 108.2 . .
C25 C24 H24C 109.7 . .
C25 C24 H24D 109.7 . .
N2 C27 H27A 108.4 . .
N2 C27 H27B 108.4 . .
N2 C27 C28 115.7(4) . .
H27A C27 H27B 107.4 . .
C28 C27 H27A 108.4 . .
C28 C27 H27B 108.4 . .
H33A C33 H33B 107.9 . .
C34 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C34 C33 C32 112.3(4) . .
C32 C33 H33A 109.1 . .
C32 C33 H33B 109.1 . .
H37A C37 H37B 107.8 . .
C36 C37 H37A 109.0 . .
C36 C37 H37B 109.0 . .
C38 C37 H37A 109.0 . .
C38 C37 H37B 109.0 . .
C38 C37 C36 112.8(4) . .
C27 C28 H28A 109.4 . .
C27 C28 H28B 109.4 . .
C27 C28 C29 111.0(4) . .
H28A C28 H28B 108.0 . .
C29 C28 H28A 109.4 . .
C29 C28 H28B 109.4 . .
N2 C31 H31A 108.1 . .
N2 C31 H31B 108.1 . .
H31A C31 H31B 107.3 . .
C32 C31 N2 116.6(4) . .
C32 C31 H31A 108.1 . .
C32 C31 H31B 108.1 . .
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 C35 H35A 108.2 . .
N2 C35 H35B 108.2 . .
H35A C35 H35B 107.3 . .
C36 C35 N2 116.4(4) . .
C36 C35 H35A 108.2 . .
C36 C35 H35B 108.2 . .
C33 C32 H32A 109.7 . .
C33 C32 H32B 109.7 . .
C31 C32 C33 109.6(4) . .
C31 C32 H32A 109.7 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C24 C25 H25C 109.2 . .
C24 C25 H25D 109.2 . .
H25C C25 H25D 107.9 . .
C26 C25 C24 112.2(5) . .
C26 C25 H25C 109.2 . .
C26 C25 H25D 109.2 . .
C28 C29 H29A 109.2 . .
C28 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C30 C29 C28 112.0(5) . .
C30 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
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 . .
C37 C36 H36A 109.6 . .
C37 C36 H36B 109.6 . .
C35 C36 C37 110.5(4) . .
C35 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
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 . .
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 . .
N1_1 C1_1 C2_1 178.9(8) . .
C1_1 C2_1 H2A_1 109.5 . .
C1_1 C2_1 H2B_1 109.5 . .
C1_1 C2_1 H2C_1 109.5 . .
H2A_1 C2_1 H2B_1 109.5 . .
H2A_1 C2_1 H2C_1 109.5 . .
H2B_1 C2_1 H2C_1 109.5 . .
N1_2 C1_2 C2_2 179.6(8) . .
C1_2 C2_2 H2A_2 109.5 . .
C1_2 C2_2 H2B_2 109.5 . .
C1_2 C2_2 H2C_2 109.5 . .
H2A_2 C2_2 H2B_2 109.5 . .
H2A_2 C2_2 H2C_2 109.5 . .
H2B_2 C2_2 H2C_2 109.5 . .
N1_3 C1_3 C2_3 176.9(8) . .
C1_3 C2_3 H2A_3 109.5 . .
C1_3 C2_3 H2B_3 109.5 . .
C1_3 C2_3 H2C_3 109.5 . .
H2A_3 C2_3 H2B_3 109.5 . .
H2A_3 C2_3 H2C_3 109.5 . .
H2B_3 C2_3 H2C_3 109.5 . .
N1_4 C1_4 C2_4 175.5(11) . 2_776
C1_4 C2_4 H2A_4 109.5 2_776 .
C1_4 C2_4 H2B_4 109.5 2_776 .
C1_4 C2_4 H2C_4 109.5 2_776 .
H2A_4 C2_4 H2B_4 109.5 . .
H2A_4 C2_4 H2C_4 109.5 . .
H2B_4 C2_4 H2C_4 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O29 1.732(3) .
Mo1 O10 1.720(3) .
Mo1 O13 1.812(3) .
Mo1 O1 1.802(3) .
Mo4 O12 2.032(3) .
Mo4 O18 1.879(3) .
Mo4 O16 2.106(3) .
Mo4 O13 2.315(3) .
Mo4 O21 1.750(3) .
Mo4 O22 1.691(3) .
Mo3 O15 2.091(3) .
Mo3 O2 1.865(3) .
Mo3 O8 2.031(3) .
Mo3 O3 1.755(3) .
Mo3 O1 2.300(3) .
Mo3 O26 1.700(3) .
Mo5 O18 1.926(3) .
Mo5 O13 2.360(3) .
Mo5 O14 2.345(3) .
Mo5 O17 1.905(3) .
Mo5 O19 1.693(3) .
Mo5 O20 1.720(3) .
Mo2 O14 2.339(3) .
Mo2 O2 1.934(3) .
Mo2 O17 1.921(3) .
Mo2 O27 1.690(3) .
Mo2 O1 2.391(3) .
Mo2 O28 1.718(3) .
Co3 O29 2.080(3) 2_666
Co3 O11 2.059(3) .
Co3 O10 2.181(3) .
Co3 O9 2.057(3) .
Co3 O24 2.144(3) .
Co3 N1 2.117(4) .
Co2 O4 2.183(3) .
Co2 O7 1.976(3) .
Co2 O23 1.991(3) 2_666
Co2 O21 2.041(3) 2_666
Co2 O5 1.984(3) .
Co1 O4 1.996(3) .
Co1 O25 1.984(3) .
Co1 O3 2.053(3) .
Co1 O23 2.195(3) 2_666
Co1 O6 2.046(4) .
P1 O4 1.542(3) .
P1 O9 1.513(3) .
P1 O8 1.548(3) .
P1 C19 1.815(5) .
P2 O12 1.555(3) .
P2 O11 1.511(3) .
P2 O23 1.540(3) .
P2 C10 1.826(4) .
P3 O15 1.534(3) .
P3 O16 1.529(3) .
P3 O14 1.556(3) .
P3 C6 1.819(5) .
O29 Co3 2.080(3) 2_666
O7 H7A 0.8822 .
O7 H7B 0.8801 .
O25 H25A 0.8809 .
O25 H25B 0.8806 .
O24 H24A 0.8736 .
O24 H24B 0.8768 .
O23 Co2 1.991(3) 2_666
O23 Co1 2.195(3) 2_666
O21 Co2 2.041(3) 2_666
O6 C1 1.250(5) .
O5 C1 1.276(6) .
N1 C14 1.336(6) .
N1 C18 1.336(5) .
C6 C7 1.534(7) .
C6 C8 1.516(7) .
C6 C9 1.545(7) .
C10 C11 1.544(7) .
C10 C12 1.532(7) .
C10 C13 1.546(6) .
C14 H14 0.9500 .
C14 C15 1.381(7) .
C7 H7C 0.9800 .
C7 H7D 0.9800 .
C7 H7E 0.9800 .
C16 H16 0.9500 .
C16 C15 1.385(7) .
C16 C17 1.371(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C18 H18 0.9500 .
C18 C17 1.390(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C15 H15 0.9500 .
C17 H17 0.9500 .
C19 C20 1.533(7) .
C19 C21 1.544(6) .
C19 C22 1.533(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C1 1.519(7) .
C2 C3 1.519(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C3 C4 1.392(7) .
C3 C5 1.390(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C4 H4 0.9500 .
C4 C5 1.401(6) 2_776
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C5 C4 1.401(6) 2_776
C5 H5 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N2 C23 1.534(6) .
N2 C27 1.518(6) .
N2 C31 1.521(6) .
N2 C35 1.520(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.511(6) .
C24 H24C 0.9900 .
C24 H24D 0.9900 .
C24 C25 1.522(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.521(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.509(7) .
C33 C32 1.529(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C36 1.535(7) .
C37 C38 1.525(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.534(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.513(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.505(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C25 H25C 0.9900 .
C25 H25D 0.9900 .
C25 C26 1.514(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.507(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
N1_1 C1_1 1.133(6) .
C1_1 C2_1 1.445(7) .
C2_1 H2A_1 0.9800 .
C2_1 H2B_1 0.9800 .
C2_1 H2C_1 0.9800 .
N1_2 C1_2 1.146(6) .
C1_2 C2_2 1.440(7) .
C2_2 H2A_2 0.9800 .
C2_2 H2B_2 0.9800 .
C2_2 H2C_2 0.9800 .
N1_3 C1_3 1.161(7) .
C1_3 C2_3 1.435(7) .
C2_3 H2A_3 0.9800 .
C2_3 H2B_3 0.9800 .
C2_3 H2C_3 0.9800 .
N1_4 C1_4 1.167(8) .
C1_4 C2_4 1.298(13) 2_776
C2_4 C1_4 1.298(13) 2_776
C2_4 H2A_4 0.9800 .
C2_4 H2B_4 0.9800 .
C2_4 H2C_4 0.9800 .
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_4
Co3 N1 C14 C15 174.7(4) .
Co3 N1 C18 C17 -175.8(4) .
Co2 O5 C1 O6 6.6(7) .
Co2 O5 C1 C2 -173.6(3) .
Co1 O6 C1 O5 5.7(7) .
Co1 O6 C1 C2 -174.1(3) .
O29 Mo1 O10 Co3 179.1(8) .
O29 Mo1 O13 Mo4 144.3(3) .
O29 Mo1 O13 Mo5 -74.90(19) .
O29 Mo1 O1 Mo3 -146.3(2) .
O29 Mo1 O1 Mo2 77.82(17) .
O12 Mo4 O18 Mo5 35.1(4) .
O12 Mo4 O21 Co2 -40.1(2) 2_666
O12 P2 O11 Co3 -25.7(3) .
O12 P2 O23 Co2 -15.1(3) 2_666
O12 P2 O23 Co1 159.8(2) 2_666
O12 P2 C10 C11 -50.2(4) .
O12 P2 C10 C12 69.9(4) .
O12 P2 C10 C13 -169.8(4) .
O11 P2 O12 Mo4 159.8(2) .
O11 P2 O23 Co2 -136.5(2) 2_666
O11 P2 O23 Co1 38.4(3) 2_666
O11 P2 C10 C11 69.1(4) .
O11 P2 C10 C12 -170.9(3) .
O11 P2 C10 C13 -50.6(4) .
O4 P1 O9 Co3 -105.6(2) .
O4 P1 O8 Mo3 -38.3(3) .
O4 P1 C19 C20 -74.3(4) .
O4 P1 C19 C21 166.4(3) .
O4 P1 C19 C22 46.5(4) .
O10 Mo1 O29 Co3 -0.7(4) 2_666
O10 Mo1 O13 Mo4 24.9(3) .
O10 Mo1 O13 Mo5 165.69(15) .
O10 Mo1 O1 Mo3 -27.1(3) .
O10 Mo1 O1 Mo2 -162.97(14) .
O9 P1 O4 Co2 -34.5(3) .
O9 P1 O4 Co1 129.9(3) .
O9 P1 O8 Mo3 -160.6(2) .
O9 P1 C19 C20 46.8(4) .
O9 P1 C19 C21 -72.5(4) .
O9 P1 C19 C22 167.6(3) .
O15 Mo3 O2 Mo2 -81.70(18) .
O15 Mo3 O3 Co1 -12.3(5) .
O15 P3 O16 Mo4 -124.8(2) .
O15 P3 O14 Mo5 124.1(2) .
O15 P3 O14 Mo2 -12.2(3) .
O15 P3 C6 C7 -176.1(3) .
O15 P3 C6 C8 -54.5(4) .
O15 P3 C6 C9 64.9(4) .
O18 Mo4 O21 Co2 117.8(2) 2_666
O16 Mo4 O18 Mo5 84.71(18) .
O16 Mo4 O21 Co2 15.6(6) 2_666
O16 P3 O15 Mo3 141.4(2) .
O16 P3 O14 Mo5 1.9(3) .
O16 P3 O14 Mo2 -134.4(2) .
O16 P3 C6 C7 -58.8(4) .
O16 P3 C6 C8 62.8(4) .
O16 P3 C6 C9 -177.8(3) .
O13 Mo1 O29 Co3 -119.7(3) 2_666
O13 Mo1 O10 Co3 -61.1(8) .
O13 Mo1 O1 Mo3 92.6(3) .
O13 Mo1 O1 Mo2 -43.28(19) .
O13 Mo4 O18 Mo5 5.27(16) .
O13 Mo4 O21 Co2 43.2(2) 2_666
O14 P3 O15 Mo3 18.0(3) .
O14 P3 O16 Mo4 -0.8(3) .
O14 P3 C6 C7 62.4(4) .
O14 P3 C6 C8 -176.0(3) .
O14 P3 C6 C9 -56.6(4) .
O2 Mo3 O3 Co1 -117.0(2) .
O8 Mo3 O2 Mo2 -34.9(4) .
O8 Mo3 O3 Co1 40.7(2) .
O8 P1 O4 Co2 -156.4(2) .
O8 P1 O4 Co1 8.0(3) .
O8 P1 O9 Co3 17.0(3) .
O8 P1 C19 C20 165.2(3) .
O8 P1 C19 C21 45.9(4) .
O8 P1 C19 C22 -74.0(3) .
O3 Mo3 O2 Mo2 77.3(2) .
O23 P2 O12 Mo4 38.1(3) .
O23 P2 O11 Co3 96.3(3) .
O23 P2 C10 C11 -170.0(3) .
O23 P2 C10 C12 -50.0(4) .
O23 P2 C10 C13 70.3(4) .
O21 Mo4 O18 Mo5 -77.0(2) .
O22 Mo4 O18 Mo5 178.24(19) .
O22 Mo4 O21 Co2 -140.3(2) 2_666
O1 Mo1 O29 Co3 118.4(3) 2_666
O1 Mo1 O10 Co3 60.1(8) .
O1 Mo1 O13 Mo4 -95.2(3) .
O1 Mo1 O13 Mo5 45.64(19) .
O1 Mo3 O2 Mo2 -4.72(15) .
O1 Mo3 O3 Co1 -41.5(2) .
O26 Mo3 O2 Mo2 -176.77(18) .
O26 Mo3 O3 Co1 140.2(2) .
N1 C14 C15 C16 1.5(8) .
N1 C18 C17 C16 0.5(8) .
C6 P3 O15 Mo3 -101.6(3) .
C6 P3 O16 Mo4 119.2(3) .
C6 P3 O14 Mo5 -117.6(2) .
C6 P3 O14 Mo2 106.1(2) .
C10 P2 O12 Mo4 -80.6(3) .
C10 P2 O11 Co3 -143.5(2) .
C10 P2 O23 Co2 102.7(3) 2_666
C10 P2 O23 Co1 -82.5(3) 2_666
C14 N1 C18 C17 0.2(8) .
C18 N1 C14 C15 -1.1(8) .
C15 C16 C17 C18 -0.1(8) .
C17 C16 C15 C14 -0.8(8) .
C19 P1 O4 Co2 85.7(3) .
C19 P1 O4 Co1 -110.0(3) .
C19 P1 O9 Co3 133.5(2) .
C19 P1 O8 Mo3 81.5(3) .
C2 C3 C4 C5 -178.9(5) 2_776
C2 C3 C5 C4 178.9(5) 2_776
C1 C2 C3 C4 85.0(6) .
C1 C2 C3 C5 -95.3(6) .
C3 C2 C1 O6 -97.1(5) .
C3 C2 C1 O5 83.1(5) .
C4 C3 C5 C4 -1.3(9) 2_776
C5 C3 C4 C5 1.4(9) 2_776
N2 C23 C24 C25 179.6(4) .
N2 C27 C28 C29 -174.5(4) .
N2 C31 C32 C33 172.1(4) .
N2 C35 C36 C37 179.0(4) .
C23 N2 C27 C28 -56.9(5) .
C23 N2 C31 C32 59.4(5) .
C23 N2 C35 C36 177.8(4) .
C23 C24 C25 C26 179.6(5) .
C27 N2 C23 C24 -55.9(5) .
C27 N2 C31 C32 -179.7(4) .
C27 N2 C35 C36 57.5(5) .
C27 C28 C29 C30 180.0(5) .
C31 N2 C23 C24 62.5(5) .
C31 N2 C27 C28 -178.1(4) .
C31 N2 C35 C36 -60.6(5) .
C34 C33 C32 C31 -179.8(5) .
C35 N2 C23 C24 -175.8(4) .
C35 N2 C27 C28 60.9(5) .
C35 N2 C31 C32 -59.5(6) .
C38 C37 C36 C35 -179.6(4) .
