#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:43:28 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/88/7048875.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_7048875
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
'C38 H82 Co6 Mo10 N2 O58 P6, 2(C16 H36 N), 3(C2 H3 N)'
_chemical_formula_sum            'C76 H163 Co6 Mo10 N7 O58 P6'
_chemical_formula_weight         3601.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0101(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9997(4)
_cell_length_b                   25.6304(7)
_cell_length_c                   17.4332(5)
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.420
_cell_measurement_theta_min      2.331
_cell_volume                     6665.3(3)
_computing_cell_refinement       'Bruker SAINT, (Bruker 2012)'
_computing_data_collection       'Bruker APEX2, (Bruker 2012)'
_computing_data_reduction        'Bruker SAINT, (Bruker 2012)'
_computing_molecular_graphics    'Bruker SHELXTL v. 2008/4, (Bruker 2008)'
_computing_publication_material  'Bruker APEX2, (Bruker 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            274655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.479
_diffrn_reflns_theta_min         1.418
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         28146
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+3.7105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21517
_reflns_number_total             28146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           tcd59
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_database_code               7048875
_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_min   0.728
_shelx_estimated_absorpt_t_max   0.763
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7342(3) 0.77543(14) 0.5304(2) 0.0715(11) Uani 1 1 d . . . . .
H1A H 0.7734 0.7777 0.4882 0.086 Uiso 1 1 calc R U . . .
H1B H 0.7490 0.7425 0.5586 0.086 Uiso 1 1 calc R U . . .
C2 C 0.6380(3) 0.77265(17) 0.4952(3) 0.0982(18) Uani 1 1 d . . . . .
H2A H 0.5981 0.7739 0.5369 0.118 Uiso 1 1 calc R U . . .
H2B H 0.6248 0.8036 0.4620 0.118 Uiso 1 1 calc R U . . .
C3 C 0.6173(3) 0.72429(15) 0.4478(2) 0.0783(13) Uani 1 1 d . . . . .
H3A H 0.6338 0.6935 0.4806 0.094 Uiso 1 1 calc R U . . .
H3B H 0.6557 0.7241 0.4050 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5213(4) 0.71852(18) 0.4144(3) 0.0998(18) Uani 1 1 d . . . . .
H4A H 0.5124 0.6839 0.3911 0.150 Uiso 1 1 calc R U . . .
H4B H 0.5070 0.7453 0.3749 0.150 Uiso 1 1 calc R U . . .
H4C H 0.4819 0.7226 0.4554 0.150 Uiso 1 1 calc R U . . .
C5A C 0.6988(6) 0.8180(4) 0.6529(4) 0.0323(5) Uani 0.5 1 d D . P A 1
H5AA H 0.6357 0.8187 0.6295 0.039 Uiso 0.5 1 calc R U P A 1
H5AB H 0.7088 0.8512 0.6818 0.039 Uiso 0.5 1 calc R U P A 1
C6A C 0.7045(4) 0.77397(19) 0.7144(3) 0.0323(5) Uani 0.5 1 d . . P A 1
H6AA H 0.6441 0.7690 0.7314 0.039 Uiso 0.5 1 calc R U P A 1
H6AB H 0.7209 0.7411 0.6895 0.039 Uiso 0.5 1 calc R U P A 1
C7A C 0.7702(4) 0.7829(2) 0.7852(3) 0.0323(5) Uani 0.5 1 d . . P A 1
H7AA H 0.7606 0.8179 0.8070 0.039 Uiso 0.5 1 calc R U P A 1
H7AB H 0.8324 0.7812 0.7711 0.039 Uiso 0.5 1 calc R U P A 1
C8A C 0.7552(4) 0.73966(18) 0.8461(3) 0.0323(5) Uani 0.5 1 d . . P A 1
H8AA H 0.7987 0.7442 0.8916 0.049 Uiso 0.5 1 calc R U P A 1
H8AB H 0.7632 0.7052 0.8236 0.049 Uiso 0.5 1 calc R U P A 1
H8AC H 0.6943 0.7426 0.8613 0.049 Uiso 0.5 1 calc R U P A 1
C5B C 0.6995(12) 0.8182(7) 0.6523(9) 0.0879(16) Uani 0.5 1 d D . P A 2
H5BA H 0.6365 0.8278 0.6359 0.105 Uiso 0.5 1 calc R U P A 2
H5BB H 0.7234 0.8408 0.6956 0.105 Uiso 0.5 1 calc R U P A 2
C6B C 0.7087(7) 0.7592(4) 0.6739(6) 0.0879(16) Uani 0.5 1 d . . P A 2
H6BA H 0.6682 0.7374 0.6386 0.105 Uiso 0.5 1 calc R U P A 2
H6BB H 0.7711 0.7469 0.6728 0.105 Uiso 0.5 1 calc R U P A 2
C7B C 0.6814(7) 0.7583(3) 0.7548(6) 0.0879(16) Uani 0.5 1 d . . P A 2
H7BA H 0.6317 0.7834 0.7583 0.105 Uiso 0.5 1 calc R U P A 2
H7BB H 0.6590 0.7231 0.7659 0.105 Uiso 0.5 1 calc R U P A 2
C8B C 0.7550(7) 0.7716(4) 0.8121(6) 0.0879(16) Uani 0.5 1 d . . P A 2
H8BA H 0.7574 0.7465 0.8547 0.132 Uiso 0.5 1 calc R U P A 2
H8BB H 0.7458 0.8068 0.8319 0.132 Uiso 0.5 1 calc R U P A 2
H8BC H 0.8115 0.7705 0.7885 0.132 Uiso 0.5 1 calc R U P A 2
C9 C 0.8558(2) 0.81801(12) 0.61548(19) 0.0541(8) Uani 1 1 d . . . . .
H9A H 0.8661 0.7860 0.6470 0.065 Uiso 1 1 calc R U . . .
H9B H 0.8911 0.8149 0.5708 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8895(2) 0.86378(12) 0.66281(19) 0.0496(8) Uani 1 1 d . . . . .
H10A H 0.8482 0.8708 0.7023 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8898 0.8949 0.6292 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9834(2) 0.85504(13) 0.7025(2) 0.0560(9) Uani 1 1 d . . . . .
H11A H 1.0256 0.8496 0.6632 0.067 Uiso 1 1 calc R U . . .
H11B H 0.9841 0.8233 0.7349 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0133(2) 0.90136(15) 0.7522(3) 0.0724(12) Uani 1 1 d . . . . .
H12A H 1.0744 0.8954 0.7764 0.109 Uiso 1 1 calc R U . . .
H12B H 0.9727 0.9059 0.7923 0.109 Uiso 1 1 calc R U . . .
H12C H 1.0121 0.9328 0.7201 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7344(2) 0.87308(12) 0.54648(17) 0.0498(8) Uani 1 1 d . . . . .
H13A H 0.7490 0.9014 0.5843 0.060 Uiso 1 1 calc R U . . .
H13B H 0.6690 0.8745 0.5308 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7834(3) 0.88333(15) 0.47592(19) 0.0610(10) Uani 1 1 d . . . . .
H14A H 0.7559 0.8625 0.4318 0.073 Uiso 1 1 calc R U . . .
H14B H 0.8469 0.8726 0.4866 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7784(3) 0.94141(17) 0.4555(2) 0.0708(12) Uani 1 1 d . . . . .
H15A H 0.7149 0.9525 0.4488 0.085 Uiso 1 1 calc R U . . .
H15B H 0.8093 0.9618 0.4987 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8213(3) 0.9533(2) 0.3819(2) 0.0900(16) Uani 1 1 d . . . . .
H16A H 0.8266 0.9911 0.3759 0.135 Uiso 1 1 calc R U . . .
H16B H 0.7838 0.9390 0.3374 0.135 Uiso 1 1 calc R U . . .
H16C H 0.8810 0.9374 0.3850 0.135 Uiso 1 1 calc R U . . .
C17 C 0.69070(13) 0.13143(8) 1.24851(11) 0.0207(4) Uani 1 1 d . . . . .
C18 C 0.74286(16) 0.09504(9) 1.30771(13) 0.0308(5) Uani 1 1 d . . . . .
H18A H 0.7826 0.1159 1.3439 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7786 0.0704 1.2807 0.046 Uiso 1 1 calc R U . . .
H18C H 0.7005 0.0757 1.3361 0.046 Uiso 1 1 calc R U . . .
C19 C 0.63391(15) 0.17005(9) 1.29012(13) 0.0284(5) Uani 1 1 d . . . . .
H19A H 0.6735 0.1939 1.3217 0.043 Uiso 1 1 calc R U . . .
H19B H 0.5965 0.1508 1.3233 0.043 Uiso 1 1 calc R U . . .
H19C H 0.5955 0.1901 1.2519 0.043 Uiso 1 1 calc R U . . .
C20 C 0.75621(14) 0.16227(8) 1.20402(13) 0.0252(4) Uani 1 1 d . . . . .
H20A H 0.7998 0.1803 1.2406 0.038 Uiso 1 1 calc R U . . .
H20B H 0.7229 0.1880 1.1707 0.038 Uiso 1 1 calc R U . . .
H20C H 0.7877 0.1383 1.1724 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5389(2) 0.30447(11) 1.1461(2) 0.0598(10) Uani 1 1 d . . . . .
H21A H 0.5979 0.3076 1.1757 0.090 Uiso 1 1 calc R U . . .
H21B H 0.4920 0.3112 1.1800 0.090 Uiso 1 1 calc R U . . .
H21C H 0.5339 0.3299 1.1039 0.090 Uiso 1 1 calc R U . . .
C22 C 0.52778(17) 0.25029(8) 1.11327(15) 0.0315(5) Uani 1 1 d . . . . .
C23 C 0.32685(14) 0.20045(7) 0.89391(12) 0.0207(4) Uani 1 1 d . . . . .
C24 C 0.25389(16) 0.20600(9) 0.94891(15) 0.0343(5) Uani 1 1 d . . . . .
H24A H 0.2161 0.2362 0.9336 0.051 Uiso 1 1 calc R U . . .
H24B H 0.2820 0.2109 1.0017 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2169 0.1744 0.9465 0.051 Uiso 1 1 calc R U . . .
C25 C 0.28253(18) 0.19182(10) 0.81134(14) 0.0348(5) Uani 1 1 d . . . . .
H25A H 0.2395 0.2199 0.7975 0.052 Uiso 1 1 calc R U . . .
H25B H 0.2512 0.1582 0.8084 0.052 Uiso 1 1 calc R U . . .
H25C H 0.3286 0.1918 0.7754 0.052 Uiso 1 1 calc R U . . .
C26 C 0.38430(16) 0.24978(8) 0.89818(15) 0.0311(5) Uani 1 1 d . . . . .
H26A H 0.3459 0.2802 0.8860 0.047 Uiso 1 1 calc R U . . .
H26B H 0.4288 0.2473 0.8610 0.047 Uiso 1 1 calc R U . . .
H26C H 0.4151 0.2535 0.9503 0.047 Uiso 1 1 calc R U . . .
C27 C 0.57937(17) 0.08012(9) 0.59288(12) 0.0283(5) Uani 1 1 d . . . . .
C28 C 0.4815(2) 0.08928(12) 0.56056(14) 0.0430(7) Uani 1 1 d . . . . .
H28A H 0.4793 0.1006 0.5067 0.065 Uiso 1 1 calc R U . . .
H28B H 0.4552 0.1163 0.5910 0.065 Uiso 1 1 calc R U . . .
H28C H 0.4476 0.0568 0.5633 0.065 Uiso 1 1 calc R U . . .
C29 C 0.62070(18) 0.03598(10) 0.54868(13) 0.0345(5) Uani 1 1 d . . . . .
H29A H 0.6207 0.0459 0.4944 0.052 Uiso 1 1 calc R U . . .
H29B H 0.5854 0.0041 0.5523 0.052 Uiso 1 1 calc R U . . .
H29C H 0.6824 0.0298 0.5712 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6340(2) 0.13054(11) 0.58844(17) 0.0501(8) Uani 1 1 d . . . . .
H30A H 0.6356 0.1404 0.5343 0.075 Uiso 1 1 calc R U . . .
H30B H 0.6952 0.1248 0.6124 0.075 Uiso 1 1 calc R U . . .
H30C H 0.6059 0.1585 0.6157 0.075 Uiso 1 1 calc R U . . .
N2A N 0.1914(3) 0.0280(4) 0.8952(5) 0.0302(8) Uani 0.3 1 d G . P B 1
C31A C 0.1572(3) 0.0409(3) 0.9608(4) 0.0302(8) Uani 0.3 1 d G . P B 1
H31A H 0.1929 0.0356 1.0085 0.036 Uiso 0.3 1 calc R U P B 1
C32A C 0.0717(3) 0.0616(2) 0.9619(3) 0.0302(8) Uani 0.3 1 d G . P B 1
H32A H 0.0498 0.0705 1.0094 0.036 Uiso 0.3 1 calc R U P B 1
C33A C 0.0188(3) 0.0692(2) 0.8926(3) 0.0302(8) Uani 0.3 1 d G . P B 1
H33A H -0.0398 0.0833 0.8917 0.036 Uiso 0.3 1 calc R U P B 1
C34A C 0.0535(4) 0.0557(2) 0.8244(3) 0.0302(8) Uani 0.3 1 d G . P B 1
H34A H 0.0188 0.0602 0.7760 0.036 Uiso 0.3 1 calc R U P B 1
C35A C 0.1396(4) 0.0355(3) 0.8283(4) 0.0302(8) Uani 0.3 1 d G . P B 1
H35A H 0.1632 0.0266 0.7816 0.036 Uiso 0.3 1 calc R U P B 1
N2B N 0.1946(2) 0.0251(3) 0.8954(4) 0.0367(7) Uani 0.4 1 d G . P B 2
C31B C 0.1567(3) 0.0306(3) 0.9614(3) 0.0367(7) Uani 0.4 1 d G . P B 2
H31B H 0.1945 0.0313 1.0087 0.044 Uiso 0.4 1 calc R U P B 2
C32B C 0.0647(3) 0.0354(2) 0.9634(2) 0.0367(7) Uani 0.4 1 d G . P B 2
H32B H 0.0402 0.0395 1.0112 0.044 Uiso 0.4 1 calc R U P B 2
C33B C 0.0090(2) 0.0340(2) 0.8946(2) 0.0367(7) Uani 0.4 1 d G . P B 2
H33B H -0.0541 0.0371 0.8944 0.044 Uiso 0.4 1 calc R U P B 2
C34B C 0.0476(3) 0.0279(2) 0.8260(2) 0.0367(7) Uani 0.4 1 d G . P B 2
H34B H 0.0112 0.0266 0.7780 0.044 Uiso 0.4 1 calc R U P B 2
C35B C 0.1400(3) 0.0238(3) 0.8290(3) 0.0367(7) Uani 0.4 1 d G . P B 2
H35B H 0.1661 0.0199 0.7820 0.044 Uiso 0.4 1 calc R U P B 2
N2C N 0.1987(3) 0.0229(3) 0.8871(4) 0.0449(10) Uani 0.3 1 d G . P B 3
C31C C 0.1512(3) -0.0072(3) 0.9311(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H31C H 0.1822 -0.0261 0.9725 0.054 Uiso 0.3 1 calc R U P B 3
C32C C 0.0584(3) -0.0117(3) 0.9187(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H32C H 0.0268 -0.0331 0.9512 0.054 Uiso 0.3 1 calc R U P B 3
C33C C 0.0125(3) 0.0156(3) 0.8580(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H33C H -0.0508 0.0132 0.8482 0.054 Uiso 0.3 1 calc R U P B 3
C34C C 0.0612(4) 0.0466(3) 0.8119(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H34C H 0.0318 0.0656 0.7698 0.054 Uiso 0.3 1 calc R U P B 3
C35C C 0.1536(4) 0.0492(3) 0.8286(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H35C H 0.1865 0.0706 0.7972 0.054 Uiso 0.3 1 calc R U P B 3
N1 N 0.75660(18) 0.82108(10) 0.58582(15) 0.0518(7) Uani 1 1 d D . . . .
O1 O 0.31534(9) 0.12094(6) 1.07960(8) 0.0213(3) Uani 1 1 d . . . . .
H1C H 0.2841 0.1023 1.1074 0.032 Uiso 1 1 d . U . . .
H1D H 0.3101 0.1109 1.0326 0.032 Uiso 1 1 d . U . . .
O2 O 0.46147(11) 0.22401(6) 1.13080(10) 0.0303(3) Uani 1 1 d . . . . .
O3 O 0.58665(11) 0.23480(6) 1.07153(9) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.56198(9) 0.12556(5) 1.12472(8) 0.0174(2) Uani 1 1 d . . . . .
O5 O 0.45646(9) 0.15446(5) 0.99542(8) 0.0174(3) Uani 1 1 d . . . . .
O6 O 0.70275(9) 0.12755(5) 1.02830(8) 0.0205(3) Uani 1 1 d . . . . .
H6C H 0.7064 0.0999 1.0559 0.031 Uiso 1 1 d . U . . .
H6D H 0.7332 0.1244 0.9899 0.031 Uiso 1 1 d . U . . .
O7 O 0.59687(9) 0.18870(5) 0.90753(8) 0.0187(3) Uani 1 1 d . . . . .
O8 O 0.52647(11) 0.21171(6) 0.76268(9) 0.0258(3) Uani 1 1 d . . . . .
O9 O 0.45263(9) 0.13293(5) 0.85267(8) 0.0163(2) Uani 1 1 d . . . . .
O10 O 0.53131(9) 0.10348(5) 0.73444(8) 0.0192(3) Uani 1 1 d . . . . .
O11 O 0.68164(10) 0.15522(5) 0.78254(8) 0.0210(3) Uani 1 1 d . . . . .
O12 O 0.62699(8) 0.08499(5) 0.87520(7) 0.0153(2) Uani 1 1 d . . . . .
O13 O 0.65742(8) 0.00273(5) 0.98824(7) 0.0152(2) Uani 1 1 d . . . . .
O14 O 0.48403(8) 0.01760(5) 0.91097(7) 0.0148(2) Uani 1 1 d . . . . .
O15 O 0.35607(9) 0.04391(5) 0.78254(8) 0.0199(3) Uani 1 1 d . . . . .
H15C H 0.3851 0.0218 0.7581 0.030 Uiso 1 1 d . U . . .
H15D H 0.3883 0.0714 0.7883 0.030 Uiso 1 1 d . U . . .
O16 O 0.32138(9) -0.05544(5) 0.86174(8) 0.0171(2) Uani 1 1 d . . . . .
O17 O 0.33556(8) 0.09730(5) 0.93109(8) 0.0167(2) Uani 1 1 d . . . . .
O18 O 0.80410(9) 0.12864(6) 0.90773(9) 0.0250(3) Uani 1 1 d . . . . .
O19 O 0.84639(10) 0.11042(6) 0.76316(10) 0.0284(3) Uani 1 1 d . . . . .
O20 O 0.67767(9) 0.05341(5) 0.72884(8) 0.0184(3) Uani 1 1 d . . . . .
O21 O 0.77915(9) 0.02936(5) 0.84967(8) 0.0201(3) Uani 1 1 d . . . . .
O22 O 0.83821(10) -0.00958(6) 0.71298(9) 0.0270(3) Uani 1 1 d . . . . .
O23 O 0.79063(9) -0.07645(6) 0.82164(9) 0.0227(3) Uani 1 1 d . . . . .
O24 O 0.62060(8) -0.02637(5) 0.82750(7) 0.0148(2) Uani 1 1 d . . . . .
O25 O 0.66896(9) -0.05280(5) 0.69364(8) 0.0202(3) Uani 1 1 d . . . . .
O26 O 0.57439(9) -0.12506(5) 0.77158(8) 0.0185(3) Uani 1 1 d . . . . .
O27 O 0.52551(9) 0.01054(5) 0.69503(8) 0.0195(3) Uani 1 1 d . . . . .
O28 O 0.50697(10) -0.09006(6) 0.63119(8) 0.0246(3) Uani 1 1 d . . . . .
O29 O 0.43903(9) -0.05691(5) 0.76998(8) 0.0168(2) Uani 1 1 d . . . . .
P1 P 0.61979(3) 0.09065(2) 1.18167(3) 0.01503(8) Uani 1 1 d . . . . .
P2 P 0.39604(3) 0.14349(2) 0.92038(3) 0.01408(8) Uani 1 1 d . . . . .
P3 P 0.57943(3) 0.06097(2) 0.69293(3) 0.01708(9) Uani 1 1 d . . . . .
Mo1 Mo 0.56764(2) 0.16077(2) 0.81660(2) 0.01639(3) Uani 1 1 d . . . . .
Mo2 Mo 0.59697(2) 0.01963(2) 0.90109(2) 0.01139(3) Uani 1 1 d . . . . .
Mo3 Mo 0.76368(2) 0.10137(2) 0.82107(2) 0.01915(4) Uani 1 1 d . . . . .
Mo4 Mo 0.75572(2) -0.02177(2) 0.76990(2) 0.01803(3) Uani 1 1 d . . . . .
Mo5 Mo 0.55270(2) -0.06802(2) 0.71788(2) 0.01569(3) Uani 1 1 d . . . . .
Co1 Co 0.43483(2) 0.14861(2) 1.11734(2) 0.01799(5) Uani 1 1 d . . . . .
Co2 Co 0.58769(2) 0.16614(2) 1.01891(2) 0.01674(5) Uani 1 1 d . . . . .
Co3 Co 0.33733(2) 0.02050(2) 0.89774(2) 0.01307(5) Uani 1 1 d . . . . .
C36A C 1.0534(6) 0.9288(4) 0.4781(6) 0.054(2) Uani 0.5 1 d . U P C 1
C37A C 1.1194(11) 0.9249(6) 0.4167(11) 0.102(6) Uani 0.5 1 d . U P C 1
H37A H 1.0907 0.9065 0.3714 0.153 Uiso 0.5 1 calc R U P C 1
H37B H 1.1728 0.9055 0.4378 0.153 Uiso 0.5 1 calc R U P C 1
H37C H 1.1368 0.9600 0.4019 0.153 Uiso 0.5 1 calc R U P C 1
N3A N 1.0132(6) 0.9239(4) 0.5278(5) 0.085(2) Uani 0.5 1 d . U P C 1
C36B C 1.0723(8) 0.9043(5) 0.4739(7) 0.069(3) Uani 0.5 1 d . U P D 2
C37B C 1.0928(10) 0.9487(5) 0.4134(9) 0.076(4) Uani 0.5 1 d . U P D 2
H37D H 1.1576 0.9550 0.4170 0.115 Uiso 0.5 1 calc R U P D 2
H37E H 1.0620 0.9810 0.4251 0.115 Uiso 0.5 1 calc R U P D 2
H37F H 1.0715 0.9372 0.3610 0.115 Uiso 0.5 1 calc R U P D 2
N3B N 1.0356(8) 0.8859(5) 0.5193(5) 0.106(3) Uani 0.5 1 d . . P D 2
C38 C 0.4864(7) 0.7157(6) 0.6201(7) 0.094(3) Uani 0.5 1 d . U P E 1
C39 C 0.4823(7) 0.6663(6) 0.6168(9) 0.143(5) Uani 0.5 1 d . U P E 1
H39A H 0.5419 0.6516 0.6319 0.214 Uiso 0.5 1 calc R U P E 1
H39B H 0.4616 0.6555 0.5641 0.214 Uiso 0.5 1 calc R U P E 1
H39C H 0.4403 0.6536 0.6521 0.214 Uiso 0.5 1 calc R U P E 1
N4 N 0.4884(9) 0.7598(7) 0.6052(10) 0.188(6) Uani 0.5 1 d . U P E 1
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'
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'
Mo Mo -1.6832 0.6857 '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'
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
C2 C1 N1 115.4(2) . .
C2 C1 H1A 108.4 . .
N1 C1 H1A 108.4 . .
C2 C1 H1B 108.4 . .
N1 C1 H1B 108.4 . .
H1A C1 H1B 107.5 . .
C3 C2 C1 113.3(3) . .
C3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C2 C3 C4 115.3(3) . .
C2 C3 H3A 108.4 . .
C4 C3 H3A 108.4 . .
C2 C3 H3B 108.4 . .
C4 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5A C6A 124.8(7) . .
N1 C5A H5AA 106.1 . .
C6A C5A H5AA 106.1 . .
N1 C5A H5AB 106.1 . .
C6A C5A H5AB 106.1 . .
H5AA C5A H5AB 106.3 . .
C7A C6A C5A 115.9(6) . .
C7A C6A H6AA 108.3 . .
C5A C6A H6AA 108.3 . .
C7A C6A H6AB 108.3 . .
C5A C6A H6AB 108.3 . .
H6AA C6A H6AB 107.4 . .
C6A C7A C8A 108.5(5) . .
C6A C7A H7AA 110.0 . .
C8A C7A H7AA 110.0 . .
C6A C7A H7AB 110.0 . .
C8A C7A H7AB 110.0 . .
H7AA C7A H7AB 108.4 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
N1 C5B C6B 101.0(9) . .
N1 C5B H5BA 111.6 . .
C6B C5B H5BA 111.6 . .
N1 C5B H5BB 111.6 . .
C6B C5B H5BB 111.6 . .
H5BA C5B H5BB 109.4 . .
C7B C6B C5B 102.4(8) . .
C7B C6B H6BA 111.3 . .
C5B C6B H6BA 111.3 . .
C7B C6B H6BB 111.3 . .
C5B C6B H6BB 111.3 . .
H6BA C6B H6BB 109.2 . .
C8B C7B C6B 112.3(9) . .
C8B C7B H7BA 109.2 . .
C6B C7B H7BA 109.2 . .
C8B C7B H7BB 109.2 . .
C6B C7B H7BB 109.2 . .
H7BA C7B H7BB 107.9 . .
C7B C8B H8BA 109.5 . .
C7B C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
C7B C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C10 C9 N1 114.2(2) . .
C10 C9 H9A 108.7 . .
N1 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
N1 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C9 C10 C11 112.4(2) . .
C9 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 110.5(2) . .
C10 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 114.5(2) . .
N1 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
N1 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 109.8(3) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C16 C15 C14 112.0(3) . .
C16 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20 C17 C19 108.85(17) . .
C20 C17 C18 110.07(17) . .
C19 C17 C18 109.95(18) . .
C20 C17 P1 109.52(14) . .
C19 C17 P1 110.85(14) . .
C18 C17 P1 107.58(14) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O2 C22 O3 125.8(2) . .
O2 C22 C21 117.3(2) . .
O3 C22 C21 116.9(2) . .
C26 C23 C24 109.16(18) . .
C26 C23 C25 110.55(19) . .
C24 C23 C25 109.36(19) . .
C26 C23 P2 110.32(14) . .
C24 C23 P2 109.90(14) . .
C25 C23 P2 107.52(14) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C29 110.5(2) . .
C28 C27 C30 110.3(2) . .
C29 C27 C30 110.4(2) . .
C28 C27 P3 107.41(16) . .
C29 C27 P3 108.91(15) . .
C30 C27 P3 109.26(17) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C31A N2A C35A 117.7 . .
C31A N2A Co3 118.3(4) . .
C35A N2A Co3 121.0(4) . .
N2A C31A C32A 122.7 . .
N2A C31A H31A 118.6 . .
C32A C31A H31A 118.6 . .
C33A C32A C31A 119.0 . .
C33A C32A H32A 120.5 . .
C31A C32A H32A 120.5 . .
C32A C33A C34A 118.7 . .
C32A C33A H33A 120.7 . .
C34A C33A H33A 120.7 . .
C35A C34A C33A 118.7 . .
C35A C34A H34A 120.6 . .
C33A C34A H34A 120.6 . .
N2A C35A C34A 123.2 . .
N2A C35A H35A 118.4 . .
C34A C35A H35A 118.4 . .
C31B N2B C35B 117.7 . .
C31B N2B Co3 120.1(3) . .
C35B N2B Co3 122.2(3) . .
N2B C31B C32B 122.7 . .
N2B C31B H31B 118.6 . .
C32B C31B H31B 118.6 . .
C33B C32B C31B 119.0 . .
C33B C32B H32B 120.5 . .
C31B C32B H32B 120.5 . .
C32B C33B C34B 118.7 . .
C32B C33B H33B 120.7 . .
C34B C33B H33B 120.7 . .
C35B C34B C33B 118.7 . .
C35B C34B H34B 120.7 . .
C33B C34B H34B 120.7 . .
N2B C35B C34B 123.2 . .
N2B C35B H35B 118.4 . .
C34B C35B H35B 118.4 . .
C31C N2C C35C 117.7 . .
C31C N2C Co3 121.4(3) . .
C35C N2C Co3 120.3(3) . .
N2C C31C C32C 122.7 . .
N2C C31C H31C 118.6 . .
C32C C31C H31C 118.6 . .
C33C C32C C31C 119.0 . .
C33C C32C H32C 120.5 . .
C31C C32C H32C 120.5 . .
C32C C33C C34C 118.7 . .
C32C C33C H33C 120.7 . .
C34C C33C H33C 120.7 . .
C35C C34C C33C 118.7 . .
C35C C34C H34C 120.7 . .
C33C C34C H34C 120.7 . .
N2C C35C C34C 123.2 . .
N2C C35C H35C 118.4 . .
C34C C35C H35C 118.4 . .
C5B N1 C13 105.9(7) . .
C13 N1 C5A 105.9(4) . .
C5B N1 C9 110.4(8) . .
C13 N1 C9 111.0(3) . .
C5A N1 C9 110.4(4) . .
C5B N1 C1 109.9(8) . .
C13 N1 C1 111.2(3) . .
C5A N1 C1 109.8(5) . .
C9 N1 C1 108.4(2) . .
Co1 O1 H1C 122.9 . .
Co1 O1 H1D 114.6 . .
H1C O1 H1D 112.1 . .
C22 O2 Co1 130.11(15) . .
C22 O3 Co2 125.70(14) . .
P1 O4 Co1 133.47(8) . .
P1 O4 Co2 133.24(8) . .
Co1 O4 Co2 93.26(5) . .
P2 O5 Co2 133.21(8) . .
P2 O5 Co1 132.83(8) . .
Co2 O5 Co1 93.12(5) . .
Co2 O6 H6C 117.7 . .
Co2 O6 H6D 121.0 . .
H6C O6 H6D 110.8 . .
Mo1 O7 Co2 135.09(7) . .
P2 O9 Mo1 136.66(8) . .
P3 O10 Mo1 136.43(8) . .
Mo1 O11 Mo3 121.05(7) . .
Mo2 O12 Mo1 142.24(7) . .
Mo2 O12 Mo3 120.69(6) . .
Mo1 O12 Mo3 89.12(4) . .
Mo2 O13 Co3 150.96(7) . 3_657
Mo2 O14 Co3 167.71(8) . .
Co3 O15 H15C 113.9 . .
Co3 O15 H15D 104.4 . .
H15C O15 H15D 107.1 . .
P1 O16 Co3 131.39(8) 3_657 .
P2 O17 Co3 133.52(8) . .
P3 O20 Mo3 130.74(8) . .
P3 O20 Mo4 130.78(8) . .
Mo3 O20 Mo4 90.01(5) . .
Mo4 O21 Mo3 117.45(7) . .
Mo2 O24 Mo5 141.39(7) . .
Mo2 O24 Mo4 120.78(6) . .
Mo5 O24 Mo4 89.71(4) . .
Mo5 O25 Mo4 120.34(7) . .
Mo5 O26 Co1 136.56(7) . 3_657
P3 O27 Mo5 136.77(9) . .
P1 O29 Mo5 135.86(8) 3_657 .
O16 P1 O4 110.02(8) 3_657 .
O16 P1 O29 109.50(7) 3_657 3_657
O4 P1 O29 111.25(7) . 3_657
O16 P1 C17 109.19(8) 3_657 .
O4 P1 C17 109.35(9) . .
O29 P1 C17 107.47(9) 3_657 .
O17 P2 O5 110.20(8) . .
O17 P2 O9 109.91(7) . .
O5 P2 O9 111.06(7) . .
O17 P2 C23 108.95(8) . .
O5 P2 C23 109.77(9) . .
O9 P2 C23 106.87(8) . .
O27 P3 O10 108.30(8) . .
O27 P3 O20 111.56(8) . .
O10 P3 O20 111.92(8) . .
O27 P3 C27 107.78(10) . .
O10 P3 C27 108.04(9) . .
O20 P3 C27 109.08(10) . .
O8 Mo1 O7 103.31(7) . .
O8 Mo1 O11 100.09(7) . .
O7 Mo1 O11 99.64(6) . .
O8 Mo1 O9 99.88(7) . .
O7 Mo1 O9 90.21(6) . .
O11 Mo1 O9 155.01(6) . .
O8 Mo1 O10 96.21(7) . .
O7 Mo1 O10 158.78(6) . .
O11 Mo1 O10 84.85(6) . .
O9 Mo1 O10 78.19(5) . .
O8 Mo1 O12 172.23(6) . .
O7 Mo1 O12 84.02(6) . .
O11 Mo1 O12 75.87(5) . .
O9 Mo1 O12 82.46(5) . .
O10 Mo1 O12 76.94(5) . .
O14 Mo2 O13 109.47(6) . .
O14 Mo2 O12 109.09(6) . .
O13 Mo2 O12 109.19(6) . .
O14 Mo2 O24 108.66(6) . .
O13 Mo2 O24 109.56(6) . .
O12 Mo2 O24 110.85(6) . .
O19 Mo3 O18 104.79(7) . .
O19 Mo3 O21 102.13(7) . .
O18 Mo3 O21 98.10(7) . .
O19 Mo3 O11 100.09(7) . .
O18 Mo3 O11 99.75(7) . .
O21 Mo3 O11 146.77(6) . .
O19 Mo3 O20 92.78(6) . .
O18 Mo3 O20 161.84(6) . .
O21 Mo3 O20 73.29(5) . .
O11 Mo3 O20 81.27(6) . .
O19 Mo3 O12 166.84(7) . .
O18 Mo3 O12 87.85(6) . .
O21 Mo3 O12 79.24(5) . .
O11 Mo3 O12 73.68(5) . .
O20 Mo3 O12 74.96(5) . .
O22 Mo4 O23 104.88(7) . .
O22 Mo4 O21 102.08(7) . .
O23 Mo4 O21 98.86(7) . .
O22 Mo4 O25 98.83(7) . .
O23 Mo4 O25 99.89(7) . .
O21 Mo4 O25 147.16(6) . .
O22 Mo4 O20 92.40(6) . .
O23 Mo4 O20 162.20(6) . .
O21 Mo4 O20 72.86(5) . .
O25 Mo4 O20 81.27(5) . .
O22 Mo4 O24 166.41(6) . .
O23 Mo4 O24 87.93(6) . .
O21 Mo4 O24 79.96(5) . .
O25 Mo4 O24 74.05(5) . .
O20 Mo4 O24 75.24(4) . .
O28 Mo5 O26 103.57(7) . .
O28 Mo5 O25 99.65(7) . .
O26 Mo5 O25 99.74(6) . .
O28 Mo5 O29 99.52(6) . .
O26 Mo5 O29 89.75(6) . .
O25 Mo5 O29 155.92(6) . .
O28 Mo5 O27 95.68(7) . .
O26 Mo5 O27 158.73(6) . .
O25 Mo5 O27 85.64(6) . .
O29 Mo5 O27 78.09(5) . .
O28 Mo5 O24 171.43(6) . .
O26 Mo5 O24 84.43(5) . .
O25 Mo5 O24 75.69(5) . .
O29 Mo5 O24 83.36(5) . .
O27 Mo5 O24 76.94(5) . .
O1 Co1 O2 123.65(7) . .
O1 Co1 O4 138.23(6) . .
O2 Co1 O4 95.85(6) . .
O1 Co1 O26 93.46(6) . 3_657
O2 Co1 O26 102.02(6) . 3_657
O4 Co1 O26 90.60(6) . 3_657
O1 Co1 O5 85.57(5) . .
O2 Co1 O5 89.98(6) . .
O4 Co1 O5 81.05(5) . .
O26 Co1 O5 166.08(5) 3_657 .
O3 Co2 O6 116.96(6) . .
O3 Co2 O5 99.95(6) . .
O6 Co2 O5 140.90(6) . .
O3 Co2 O7 101.11(6) . .
O6 Co2 O7 94.30(6) . .
O5 Co2 O7 90.61(5) . .
O3 Co2 O4 91.21(6) . .
O6 Co2 O4 85.52(5) . .
O5 Co2 O4 81.03(5) . .
O7 Co2 O4 166.18(5) . .
O16 Co3 O17 172.57(5) . .
O16 Co3 O13 90.72(5) . 3_657
O17 Co3 O13 90.23(5) . 3_657
O16 Co3 N2C 85.2(2) . .
O17 Co3 N2C 87.4(2) . .
O13 Co3 N2C 91.8(2) 3_657 .
O16 Co3 N2B 87.8(2) . .
O17 Co3 N2B 84.9(2) . .
O13 Co3 N2B 88.37(18) 3_657 .
O16 Co3 O15 90.08(5) . .
O17 Co3 O15 90.22(5) . .
O13 Co3 O15 170.33(5) 3_657 .
N2C Co3 O15 97.9(2) . .
N2B Co3 O15 101.29(18) . .
O16 Co3 O14 94.80(5) . .
O17 Co3 O14 92.60(5) . .
O13 Co3 O14 87.27(5) 3_657 .
N2C Co3 O14 179.0(2) . .
N2B Co3 O14 174.94(17) . .
O15 Co3 O14 83.06(5) . .
O16 Co3 N2A 89.6(2) . .
O17 Co3 N2A 83.1(2) . .
O13 Co3 N2A 89.0(2) 3_657 .
O15 Co3 N2A 100.7(2) . .
O14 Co3 N2A 174.3(2) . .
N3A C36A C37A 167.5(13) . .
C36A C37A H37A 109.5 . .
C36A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C36A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
N3B C36B C37B 155.7(14) . .
C36B C37B H37D 109.5 . .
C36B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C36B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
N4 C38 C39 164.6(17) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.510(6) .
C1 N1 1.532(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.503(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.504(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5A N1 1.529(5) .
C5A C6A 1.553(10) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C6A C7A 1.514(7) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C7A C8A 1.568(7) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C5B N1 1.513(7) .
C5B C6B 1.56(2) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C6B C7B 1.509(13) .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C7B C8B 1.451(14) .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C9 C10 1.492(5) .
C9 N1 1.525(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.519(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.509(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 N1 1.520(3) .
C13 C14 1.521(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.531(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.525(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C20 1.533(3) .
C17 C19 1.537(3) .
C17 C18 1.542(3) .
C17 P1 1.8227(19) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.504(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 O2 1.265(3) .
C22 O3 1.265(3) .
C23 C26 1.528(3) .
C23 C24 1.535(3) .
C23 C25 1.537(3) .
C23 P2 1.8223(19) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.534(4) .
C27 C29 1.536(3) .
C27 C30 1.536(4) .
C27 P3 1.812(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N2A C31A 1.3433 .
N2A C35A 1.3457 .
N2A Co3 2.193(5) .
C31A C32A 1.3907 .
C31A H31A 0.9500 .
C32A C33A 1.3882 .
C32A H32A 0.9500 .
C33A C34A 1.3902 .
C33A H33A 0.9500 .
C34A C35A 1.3865 .
C34A H34A 0.9500 .
C35A H35A 0.9500 .
N2B C31B 1.3435 .
N2B C35B 1.3457 .
N2B Co3 2.140(3) .
C31B C32B 1.3907 .
C31B H31B 0.9500 .
C32B C33B 1.3881 .
C32B H32B 0.9500 .
C33B C34B 1.3905 .
C33B H33B 0.9500 .
C34B C35B 1.3864 .
C34B H34B 0.9500 .
C35B H35B 0.9500 .
N2C C31C 1.3433 .
N2C C35C 1.3457 .
N2C Co3 2.069(4) .
C31C C32C 1.3907 .
C31C H31C 0.9500 .
C32C C33C 1.3881 .
C32C H32C 0.9500 .
C33C C34C 1.3903 .
C33C H33C 0.9500 .
C34C C35C 1.3864 .
C34C H34C 0.9500 .
C35C H35C 0.9500 .
O1 Co1 1.9753(14) .
O1 H1C 0.8537 .
O1 H1D 0.8543 .
O2 Co1 1.9824(16) .
O3 Co2 1.9853(15) .
O4 P1 1.5356(14) .
O4 Co1 1.9878(13) .
O4 Co2 2.1868(13) .
O5 P2 1.5373(14) .
O5 Co2 1.9908(13) .
O5 Co1 2.1885(13) .
O6 Co2 1.9810(14) .
O6 H6C 0.8552 .
O6 H6D 0.8531 .
O7 Mo1 1.7527(14) .
O7 Co2 2.0443(14) .
O8 Mo1 1.6876(14) .
O9 P2 1.5482(14) .
O9 Mo1 2.0268(13) .
O10 P3 1.5300(14) .
O10 Mo1 2.0837(14) .
O11 Mo1 1.8734(14) .
O11 Mo3 1.9229(15) .
O12 Mo2 1.8043(12) .
O12 Mo1 2.3279(13) .
O12 Mo3 2.3823(12) .
O13 Mo2 1.7405(13) .
O13 Co3 2.0686(13) 3_657
O14 Mo2 1.7214(12) .
O14 Co3 2.1896(12) .
O15 Co3 2.1425(14) .
O15 H15C 0.8550 .
O15 H15D 0.8547 .
O16 P1 1.5184(14) 3_657
O16 Co3 2.0513(13) .
O17 P2 1.5149(13) .
O17 Co3 2.0536(13) .
O18 Mo3 1.7165(15) .
O19 Mo3 1.6954(14) .
O20 P3 1.5516(14) .
O20 Mo3 2.3078(14) .
O20 Mo4 2.3281(14) .
O21 Mo4 1.9164(14) .
O21 Mo3 1.9195(14) .
O22 Mo4 1.6943(14) .
O23 Mo4 1.7187(15) .
O24 Mo2 1.8047(13) .
O24 Mo5 2.3284(13) .
O24 Mo4 2.3571(12) .
O25 Mo5 1.8779(14) .
O25 Mo4 1.9317(14) .
O26 Mo5 1.7481(14) .
O26 Co1 2.0467(14) 3_657
O27 P3 1.5272(14) .
O27 Mo5 2.0846(14) .
O28 Mo5 1.6903(14) .
O29 P1 1.5468(14) 3_657
O29 Mo5 2.0340(13) .
P1 O16 1.5184(14) 3_657
P1 O29 1.5467(14) 3_657
Co1 O26 2.0468(14) 3_657
Co3 O13 2.0686(13) 3_657
C36A N3A 1.113(12) .
C36A C37A 1.535(18) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C36B N3B 1.116(13) .
C36B C37B 1.602(17) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38 N4 1.161(18) .
C38 C39 1.269(16) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
