#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:43:28 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/88/7048879.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_7048879
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
'C74 H118 Co6 Mo10 N2 O58 P6, 9.5(C2 H3 N), 2(C16 H36 N)'
_chemical_formula_sum            'C125 H218.5 Co6 Mo10 N13.5 O58 P6'
_chemical_formula_weight         4337.42
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-30
_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                90
_cell_angle_beta                 107.6720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6667(8)
_cell_length_b                   25.3666(12)
_cell_length_c                   20.0291(9)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.28
_cell_volume                     8552.3(7)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104339
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         1.335
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0612 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.8840. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             4398
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         16945
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0356
_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)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10513
_reflns_number_total             16945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           pw015_a
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_original_formula_sum        'C125 H218.50 Co6 Mo10 N13.50 O58 P6'
_cod_database_code               7048879
_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   0.933
_shelx_estimated_absorpt_t_min   0.816
_olex2_refinement_description
;
1. Others
 Fixed Sof: N1C(0.25) C1C(0.25) H1CA(0.25) H1CB(0.25) H1CC(0.25) C2C(0.25)
 C1A(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25) C2A(0.25) C1(0.75) H1A(0.75)
 H1B(0.75) H1C(0.75) C2(0.75) N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5)
 Fixed Uiso: H1A(0.031) H1B(0.031) H5A(0.031) H5B(0.031) H23A(0.029)
 H23B(0.029) H3(0.054) H4(0.079) H5(0.077) H6(0.062) H7(0.045) H9A(0.026)
 H9B(0.026) H10(0.032) H11A(0.04) H11B(0.04) H12(0.034) H13A(0.029) H13B(0.029)
 H14A(0.034) H14B(0.034) H15(0.029) H16A(0.033) H16B(0.033) H17A(0.023)
 H17B(0.023) H19A(0.026) H19B(0.026) H20(0.039) H21A(0.047) H21B(0.047)
 H22(0.043) H23C(0.029) H23D(0.029) H24A(0.057) H24B(0.057) H25(0.045)
 H26A(0.031) H26B(0.031) H27A(0.047) H27B(0.047) H29A(0.034) H29B(0.034)
 H30(0.05) H31A(0.064) H31B(0.064) H32(0.052) H33A(0.042) H33B(0.042)
 H34(0.032) H35A(0.04) H35B(0.04) H36A(0.042) H36B(0.042) H37A(0.027)
 H37B(0.027) H55A(0.069) H55B(0.069) H55C(0.069) H1BA(0.111) H1BB(0.111)
 H1BC(0.111) H1CA(0.179) H1CB(0.179) H1CC(0.179) H38A(0.044) H38B(0.044)
 H39A(0.087) H39B(0.087) H40A(0.133) H40B(0.133) H41A(0.303) H41B(0.303)
 H41C(0.303) H42A(0.035) H42B(0.035) H43A(0.038) H43B(0.038) H44A(0.041)
 H44B(0.041) H45A(0.075) H45B(0.075) H45C(0.075) H46A(0.039) H46B(0.039)
 H47A(0.046) H47B(0.046) H48A(0.039) H48B(0.039) H49A(0.061) H49B(0.061)
 H49C(0.061) H50A(0.033) H50B(0.033) H51A(0.03) H51B(0.03) H52A(0.031)
 H52B(0.031) H53A(0.049) H53B(0.049) H53C(0.049) H1AA(0.138) H1AB(0.138)
 H1AC(0.138) H1A(0.111) H1B(0.111) H1C(0.111) H1A(0.138) H1B(0.138) H1C(0.138)
 H1A(0.072) H1B(0.072) H1C(0.072) H1A(0.111) H1B(0.111) H1C(0.111) H1A(0.179)
 H1B(0.179) H1C(0.179)
 Fixed X: H1A(0.703) H1B(0.6593) H5A(0.5697) H5B(0.6505) H23A(0.5993)
 H23B(0.6203) H3(0.4685) H4(0.4265) H5(0.4627) H6(0.5391) H7(0.5772)
 H9A(0.7521) H9B(0.8102) H10(0.8719) H11A(0.9946) H11B(0.9586) H12(1.0023)
 H13A(0.8828) H13B(0.8906) H14A(0.9821) H14B(0.9384) H15(0.8517) H16A(0.8074)
 H16B(0.9017) H17A(0.7901) H17B(0.7401) H19A(0.7398) H19B(0.6647) H20(0.7695)
 H21A(0.8311) H21B(0.8156) H22(0.7721) H23C(0.7419) H23D(0.6677) H24A(0.6403)
 H24B(0.6978) H25(0.5782) H26A(0.5485) H26B(0.5464) H27A(0.6964) H27B(0.6382)
 H29A(0.3108) H29B(0.2283) H30(0.2066) H31A(0.1005) H31B(0.102) H32(0.0875)
 H33A(0.1935) H33B(0.1591) H34(0.3004) H35A(0.3135) H35B(0.2325) H36A(0.1539)
 H36B(0.1907) H37A(0.3221) H37B(0.3682) H55A(0.9542) H55B(0.9153) H55C(0.9522)
 H1BA(0.314) H1BB(0.2731) H1BC(0.2517) H1CA(0.561) H1CB(0.63) H1CC(0.6519)
 H38A(0.4946) H38B(0.4413) H39A(0.5251) H39B(0.5747) H40A(0.4715) H40B(0.4078)
 H41A(0.4576) H41B(0.4223) H41C(0.5164) H42A(0.6546) H42B(0.6649) H43A(0.6251)
 H43B(0.6136) H44A(0.7635) H44B(0.7506) H45A(0.7195) H45B(0.8056) H45C(0.7306)
 H46A(0.5813) H46B(0.5867) H47A(0.4424) H47B(0.4459) H48A(0.521) H48B(0.5156)
 H49A(0.3817) H49B(0.3755) H49C(0.4187) H50A(0.5077) H50B(0.4571) H51A(0.6085)
 H51B(0.5625) H52A(0.4558) H52B(0.4976) H53A(0.6003) H53B(0.5618) H53C(0.5164)
 H1AA(0.513) H1AB(0.4194) H1AC(0.4608) H1A(0.2498) H1B(0.1774) H1C(0.2491)
 H1A(0.523) H1B(0.5968) H1C(0.5621) H1A(0.7203) H1B(0.7206) H1C(0.7166)
 H1A(0.3139) H1B(0.3583) H1C(0.2817) H1A(0.7438) H1B(0.6973) H1C(0.7092)
 Fixed Y: H1A(0.5971) H1B(0.5775) H5A(0.5125) H5B(0.5) H23A(0.33) H23B(0.3654)
 H3(0.3277) H4(0.2618) H5(0.2691) H6(0.339) H7(0.4015) H9A(0.3747) H9B(0.4246)
 H10(0.3494) H11A(0.353) H11B(0.4113) H12(0.3964) H13A(0.4222) H13B(0.4538)
 H14A(0.3034) H14B(0.3307) H15(0.2687) H16A(0.2839) H16B(0.2745) H17A(0.3439)
 H17B(0.3256) H19A(0.4451) H19B(0.4178) H20(0.4269) H21A(0.5023) H21B(0.5123)
 H22(0.5881) H23C(0.5426) H23D(0.5784) H24A(0.594) H24B(0.5685) H25(0.5179)
 H26A(0.5365) H26B(0.4741) H27A(0.4699) H27B(0.4331) H29A(0.3956) H29B(0.4149)
 H30(0.3851) H31A(0.3709) H31B(0.3246) H32(0.2874) H33A(0.2258) H33B(0.2362)
 H34(0.2401) H35A(0.3231) H35B(0.295) H36A(0.3548) H36B(0.2984) H37A(0.2696)
 H37B(0.3076) H55A(0.3885) H55B(0.3801) H55C(0.4361) H1BA(0.5415) H1BB(0.4998)
 H1BC(0.5611) H1CA(0.1035) H1CB(0.0915) H1CC(0.1025) H38A(0.1522) H38B(0.1135)
 H39A(0.0418) H39B(0.0812) H40A(0.0303) H40B(0.0654) H41A(0.1392) H41B(0.097)
 H41C(0.1021) H42A(0.1123) H42B(0.1477) H43A(0.2232) H43B(0.1878) H44A(0.1988)
 H44B(0.1676) H45A(0.2476) H45B(0.2518) H45C(0.2791) H46A(0.054) H46B(0.0916)
 H47A(0.05) H47B(0.0895) H48A(-0.012) H48B(0.0269) H49A(-0.0232) H49B(0.0164)
 H49C(-0.0394) H50A(0.2068) H50B(0.1669) H51A(0.2087) H51B(0.1655) H52A(0.2247)
 H52B(0.2675) H53A(0.2786) H53B(0.2341) H53C(0.2889) H1AA(0.3196) H1AB(0.3092)
 H1AC(0.3493) H1A(0.1944) H1B(0.1584) H1C(0.1326) H1A(0.4103) H1B(0.4182)
 H1C(0.3604) H1A(0.3258) H1B(0.3219) H1C(0.2694) H1A(0.5058) H1B(0.5431)
 H1C(0.5642) H1A(0.1914) H1B(0.1372) H1C(0.1783)
 Fixed Z: H1A(0.6345) H1B(0.6697) H5A(0.3203) H5B(0.3661) H23A(0.575)
 H23B(0.5218) H3(0.3781) H4(0.2928) H5(0.1904) H6(0.1759) H7(0.2636)
 H9A(0.3943) H9B(0.4039) H10(0.3711) H11A(0.463) H11B(0.4468) H12(0.5694)
 H13A(0.5933) H13B(0.5263) H14A(0.5681) H14B(0.6186) H15(0.5443) H16A(0.421)
 H16B(0.4467) H17A(0.577) H17B(0.4995) H19A(0.819) H19B(0.8339) H20(0.9416)
 H21A(0.9098) H21B(0.9837) H22(0.9098) H23C(0.8001) H23D(0.8019) H24A(0.9179)
 H24B(0.9883) H25(0.9491) H26A(0.8262) H26B(0.838) H27A(1.0076) H27B(0.949)
 H29A(0.7806) H29B(0.7269) H30(0.8324) H31A(0.7275) H31B(0.7824) H32(0.67)
 H33A(0.7036) H33B(0.768) H34(0.8077) H35A(0.8659) H35B(0.867) H36A(0.6256)
 H36B(0.6165) H37A(0.7019) H37B(0.7652) H55A(0.7525) H55B(0.8142) H55C(0.8043)
 H1BA(0.7367) H1BB(0.7749) H1BC(0.7749) H1CA(0.4058) H1CB(0.4772) H1CC(0.4065)
 H38A(0.6278) H38B(0.6576) H39A(0.6485) H39B(0.6151) H40A(0.5304) H40B(0.5524)
 H41A(0.5136) H41B(0.4528) H41C(0.4876) H42A(0.7136) H42B(0.7817) H43A(0.7104)
 H43B(0.6417) H44A(0.7491) H44B(0.677) H45A(0.6139) H45B(0.6706) H45C(0.6855)
 H46A(0.7592) H46B(0.8244) H47A(0.7329) H47B(0.7961) H48A(0.817) H48B(0.8784)
 H49A(0.7819) H49B(0.8422) H49C(0.8625) H50A(0.7247) H50B(0.7557) H51A(0.8321)
 H51B(0.8636) H52A(0.8519) H52B(0.8161) H53A(0.9226) H53B(0.9588) H53C(0.9355)
 H1AA(1.0318) H1AB(1.011) H1AC(1.0731) H1A(0.5591) H1B(0.5644) H1C(0.5425)
 H1A(1.0923) H1B(1.0626) H1C(1.0665) H1A(0.8046) H1B(0.8844) H1C(0.8392)
 H1A(0.764) H1B(0.8284) H1C(0.7687) H1A(0.4923) H1B(0.4926) H1C(0.5556)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Mo1 Mo 0.43601(2) 0.42004(2) 0.52215(2) 0.01414(9) Uani 1 1 d . . . . .
Mo2 Mo 0.20779(2) 0.43940(2) 0.50163(2) 0.01681(10) Uani 1 1 d . . . . .
Mo3 Mo 0.44466(2) 0.28632(2) 0.58463(2) 0.01743(10) Uani 1 1 d . . . . .
Mo4 Mo 0.27874(2) 0.32407(2) 0.47137(2) 0.01840(10) Uani 1 1 d . . . . .
Mo5 Mo 0.52080(2) 0.36866(2) 0.71517(2) 0.01631(9) Uani 1 1 d . . . . .
Co1 Co 0.74780(3) 0.50622(2) 0.64410(3) 0.01871(15) Uani 1 1 d . . . . .
Co2 Co 0.68013(3) 0.39681(2) 0.64873(3) 0.01858(15) Uani 1 1 d . . . . .
Co3 Co 0.54044(3) 0.44100(2) 0.39101(3) 0.01566(14) Uani 1 1 d . . . . .
P1 P 0.72053(7) 0.43874(4) 0.50071(6) 0.0156(3) Uani 1 1 d . . . . .
P2 P 0.59847(7) 0.48823(4) 0.71687(6) 0.0158(3) Uani 1 1 d . . . . .
P3 P 0.32123(7) 0.37346(4) 0.64299(6) 0.0173(3) Uani 1 1 d . . . . .
O29 O 0.56449(16) 0.54011(10) 0.68340(14) 0.0160(7) Uani 1 1 d . . . . .
O1 O 0.70236(16) 0.57320(11) 0.66617(15) 0.0209(7) Uani 1 1 d . . . . .
H1A H 0.7030 0.5971 0.6345 0.031 Uiso 1 1 d GR . . . .
H1B H 0.6593 0.5775 0.6697 0.031 Uiso 1 1 d GR . . . .
O2 O 0.72127(16) 0.44655(10) 0.57670(14) 0.0164(7) Uani 1 1 d . . . . .
O3 O 0.73184(16) 0.49178(10) 0.46669(14) 0.0165(7) Uani 1 1 d . . . . .
O4 O 0.64344(16) 0.41324(10) 0.45838(14) 0.0162(7) Uani 1 1 d . . . . .
O5 O 0.60698(17) 0.48517(11) 0.33562(15) 0.0205(7) Uani 1 1 d . . . . .
H5A H 0.5697 0.5125 0.3203 0.031 Uiso 1 1 d GR . . . .
H5B H 0.6505 0.5000 0.3661 0.031 Uiso 1 1 d GR . . . .
O6 O 0.47768(16) 0.41014(10) 0.45469(14) 0.0160(7) Uani 1 1 d . . . . .
O7 O 0.45374(16) 0.48383(10) 0.55226(14) 0.0160(7) Uani 1 1 d . . . . .
O8 O 0.32970(16) 0.41090(10) 0.48975(15) 0.0152(7) Uani 1 1 d . . . . .
O9 O 0.25909(17) 0.33438(11) 0.38282(15) 0.0207(7) Uani 1 1 d . . . . .
O10 O 0.18925(16) 0.45862(10) 0.41452(15) 0.0183(7) Uani 1 1 d . . . . .
O11 O 0.12230(17) 0.45360(11) 0.51871(15) 0.0223(8) Uani 1 1 d . . . . .
O12 O 0.19655(16) 0.36606(11) 0.48940(15) 0.0189(7) Uani 1 1 d . . . . .
O13 O 0.24350(17) 0.26305(11) 0.47764(16) 0.0240(8) Uani 1 1 d . . . . .
O14 O 0.27416(16) 0.42093(10) 0.60476(15) 0.0193(7) Uani 1 1 d . . . . .
O15 O 0.39098(16) 0.31123(10) 0.49272(14) 0.0188(7) Uani 1 1 d . . . . .
O16 O 0.33203(16) 0.33121(10) 0.59054(14) 0.0165(7) Uani 1 1 d . . . . .
O17 O 0.40190(17) 0.22713(10) 0.58754(15) 0.0221(7) Uani 1 1 d . . . . .
O18 O 0.47908(16) 0.30209(10) 0.68406(15) 0.0178(7) Uani 1 1 d . . . . .
O19 O 0.53020(16) 0.44791(10) 0.70879(15) 0.0170(7) Uani 1 1 d . . . . .
O20 O 0.53495(17) 0.36367(11) 0.80205(15) 0.0214(7) Uani 1 1 d . . . . .
O21 O 0.61639(16) 0.36166(11) 0.70721(15) 0.0180(7) Uani 1 1 d . . . . .
O22 O 0.65987(16) 0.46707(10) 0.68303(14) 0.0150(7) Uani 1 1 d . . . . .
O23 O 0.63260(16) 0.35224(10) 0.56568(15) 0.0191(7) Uani 1 1 d . . . . .
H23A H 0.5993 0.3300 0.5750 0.029 Uiso 1 1 d GR . . . .
H23B H 0.6203 0.3654 0.5218 0.029 Uiso 1 1 d GR . . . .
O24 O 0.79155(17) 0.38759(11) 0.70899(16) 0.0241(8) Uani 1 1 d . . . . .
O25 O 0.83508(17) 0.47212(12) 0.71902(15) 0.0237(8) Uani 1 1 d . . . . .
O26 O 0.40120(16) 0.39277(10) 0.69105(15) 0.0174(7) Uani 1 1 d . . . . .
O27 O 0.53471(17) 0.27164(10) 0.57325(15) 0.0202(7) Uani 1 1 d . . . . .
O28 O 0.48115(16) 0.37593(10) 0.59414(14) 0.0161(7) Uani 1 1 d . . . . .
N2 N 0.5260(2) 0.37081(14) 0.3287(2) 0.0234(9) Uani 1 1 d . . . . .
C3 C 0.4830(3) 0.3302(2) 0.3363(3) 0.0453(16) Uani 1 1 d . . . . .
H3 H 0.4685 0.3277 0.3781 0.054 Uiso 1 1 calc R . . . .
C4 C 0.4576(3) 0.2906(2) 0.2858(4) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.4265 0.2618 0.2928 0.079 Uiso 1 1 calc R . . . .
C5 C 0.4793(3) 0.2951(3) 0.2260(4) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.4627 0.2691 0.1904 0.077 Uiso 1 1 calc R . . . .
C6 C 0.5235(4) 0.3357(2) 0.2171(3) 0.0517(17) Uani 1 1 d . . . . .
H6 H 0.5391 0.3390 0.1759 0.062 Uiso 1 1 calc R . . . .
C7 C 0.5457(3) 0.3727(2) 0.2698(3) 0.0375(14) Uani 1 1 d . . . . .
H7 H 0.5772 0.4015 0.2636 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8024(2) 0.39589(16) 0.4996(2) 0.0141(10) Uani 1 1 d . . . . .
C9 C 0.8033(3) 0.38964(17) 0.4233(2) 0.0220(11) Uani 1 1 d . . . . .
H9A H 0.7521 0.3747 0.3943 0.026 Uiso 1 1 calc R . . . .
H9B H 0.8102 0.4246 0.4039 0.026 Uiso 1 1 calc R . . . .
C10 C 0.8714(3) 0.35308(18) 0.4206(3) 0.0268(12) Uani 1 1 d . . . . .
H10 H 0.8719 0.3494 0.3711 0.032 Uiso 1 1 calc R . . . .
C11 C 0.9505(3) 0.37621(18) 0.4653(3) 0.0331(13) Uani 1 1 d . . . . .
H11A H 0.9946 0.3530 0.4630 0.040 Uiso 1 1 calc R . . . .
H11B H 0.9586 0.4113 0.4468 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9503(3) 0.38145(17) 0.5404(3) 0.0284(12) Uani 1 1 d . . . . .
H12 H 1.0023 0.3964 0.5694 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8826(2) 0.41845(17) 0.5440(2) 0.0238(11) Uani 1 1 d . . . . .
H13A H 0.8828 0.4222 0.5933 0.029 Uiso 1 1 calc R . . . .
H13B H 0.8906 0.4538 0.5263 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9381(3) 0.32723(18) 0.5693(2) 0.0283(12) Uani 1 1 d . . . . .
H14A H 0.9821 0.3034 0.5681 0.034 Uiso 1 1 calc R . . . .
H14B H 0.9384 0.3307 0.6186 0.034 Uiso 1 1 calc R . . . .
C15 C 0.8595(3) 0.30417(17) 0.5255(2) 0.0238(11) Uani 1 1 d . . . . .
H15 H 0.8517 0.2687 0.5443 0.029 Uiso 1 1 calc R . . . .
C16 C 0.8589(3) 0.29880(17) 0.4495(2) 0.0271(12) Uani 1 1 d . . . . .
H16A H 0.8074 0.2839 0.4210 0.033 Uiso 1 1 calc R . . . .
H16B H 0.9017 0.2745 0.4467 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7914(3) 0.34076(15) 0.5280(2) 0.0194(11) Uani 1 1 d . . . . .
H17A H 0.7901 0.3439 0.5770 0.023 Uiso 1 1 calc R . . . .
H17B H 0.7401 0.3256 0.4995 0.023 Uiso 1 1 calc R . . . .
C18 C 0.6463(3) 0.49777(16) 0.8098(2) 0.0176(10) Uani 1 1 d . . . . .
C19 C 0.6979(3) 0.44997(17) 0.8419(2) 0.0214(11) Uani 1 1 d . . . . .
H19A H 0.7398 0.4451 0.8190 0.026 Uiso 1 1 calc R . . . .
H19B H 0.6647 0.4178 0.8339 0.026 Uiso 1 1 calc R . . . .
C20 C 0.7364(3) 0.45841(19) 0.9213(2) 0.0328(13) Uani 1 1 d . . . . .
H20 H 0.7695 0.4269 0.9416 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7893(3) 0.5071(2) 0.9329(3) 0.0394(14) Uani 1 1 d . . . . .
H21A H 0.8311 0.5023 0.9098 0.047 Uiso 1 1 calc R . . . .
H21B H 0.8156 0.5123 0.9837 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7378(3) 0.55586(19) 0.9019(3) 0.0357(13) Uani 1 1 d . . . . .
H22 H 0.7721 0.5881 0.9098 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6998(3) 0.54714(17) 0.8228(2) 0.0245(12) Uani 1 1 d . . . . .
H23C H 0.7419 0.5426 0.8001 0.029 Uiso 1 1 calc R . . . .
H23D H 0.6677 0.5784 0.8019 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6731(3) 0.5627(2) 0.9375(3) 0.0472(16) Uani 1 1 d . . . . .
H24A H 0.6403 0.5940 0.9179 0.057 Uiso 1 1 calc R . . . .
H24B H 0.6978 0.5685 0.9883 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6203(3) 0.5134(2) 0.9257(3) 0.0377(14) Uani 1 1 d . . . . .
H25 H 0.5782 0.5179 0.9491 0.045 Uiso 1 1 calc R . . . .
C26 C 0.5814(3) 0.50540(18) 0.8462(2) 0.0261(12) Uani 1 1 d . . . . .
H26A H 0.5485 0.5365 0.8262 0.031 Uiso 1 1 calc R . . . .
H26B H 0.5464 0.4741 0.8380 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6718(3) 0.4651(2) 0.9565(3) 0.0391(14) Uani 1 1 d . . . . .
H27A H 0.6964 0.4699 1.0076 0.047 Uiso 1 1 calc R . . . .
H27B H 0.6382 0.4331 0.9490 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2675(3) 0.34351(16) 0.6966(2) 0.0200(11) Uani 1 1 d . . . . .
C29 C 0.2578(3) 0.38374(18) 0.7512(2) 0.0286(12) Uani 1 1 d . . . . .
H29A H 0.3108 0.3956 0.7806 0.034 Uiso 1 1 calc R . . . .
H29B H 0.2283 0.4149 0.7269 0.034 Uiso 1 1 calc R . . . .
C30 C 0.2129(3) 0.3586(2) 0.7975(3) 0.0413(15) Uani 1 1 d . . . . .
H30 H 0.2066 0.3851 0.8324 0.050 Uiso 1 1 calc R . . . .
C31 C 0.1313(3) 0.3404(2) 0.7524(3) 0.0530(19) Uani 1 1 d . . . . .
H31A H 0.1005 0.3709 0.7275 0.064 Uiso 1 1 calc R . . . .
H31B H 0.1020 0.3246 0.7824 0.064 Uiso 1 1 calc R . . . .
C32 C 0.1412(3) 0.2996(2) 0.6992(3) 0.0437(16) Uani 1 1 d . . . . .
H32 H 0.0875 0.2874 0.6700 0.052 Uiso 1 1 calc R . . . .
C33 C 0.1878(3) 0.25254(19) 0.7378(3) 0.0352(14) Uani 1 1 d . . . . .
H33A H 0.1935 0.2258 0.7036 0.042 Uiso 1 1 calc R . . . .
H33B H 0.1591 0.2362 0.7680 0.042 Uiso 1 1 calc R . . . .
C34 C 0.2697(3) 0.27106(18) 0.7825(2) 0.0268(12) Uani 1 1 d . . . . .
H34 H 0.3004 0.2401 0.8077 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2605(3) 0.31128(19) 0.8363(3) 0.0335(13) Uani 1 1 d . . . . .
H35A H 0.3135 0.3231 0.8659 0.040 Uiso 1 1 calc R . . . .
H35B H 0.2325 0.2950 0.8670 0.040 Uiso 1 1 calc R . . . .
C36 C 0.1849(3) 0.3246(2) 0.6513(3) 0.0353(13) Uani 1 1 d . . . . .
H36A H 0.1539 0.3548 0.6256 0.042 Uiso 1 1 calc R . . . .
H36B H 0.1907 0.2984 0.6165 0.042 Uiso 1 1 calc R . . . .
C37 C 0.3150(3) 0.29594(17) 0.7359(2) 0.0224(11) Uani 1 1 d . . . . .
H37A H 0.3221 0.2696 0.7019 0.027 Uiso 1 1 calc R . . . .
H37B H 0.3682 0.3076 0.7652 0.027 Uiso 1 1 calc R . . . .
C54 C 0.8456(3) 0.42199(18) 0.7325(2) 0.0193(11) Uani 1 1 d . . . . .
C55 C 0.9234(3) 0.4053(2) 0.7798(3) 0.0458(16) Uani 1 1 d . . . . .
H55A H 0.9542 0.3885 0.7525 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.9153 0.3801 0.8142 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.9522 0.4361 0.8043 0.069 Uiso 1 1 calc GR . . . .
N1B N 0.4067(14) 0.5475(10) 0.8957(10) 0.113(3) Uani 0.281(5) 1 d D U P A 1
C1B C 0.2941(18) 0.5357(19) 0.7767(13) 0.074(2) Uani 0.281(5) 1 d D U P A 1
H1BA H 0.3140 0.5415 0.7367 0.111 Uiso 0.281(5) 1 d R . P A 1
H1BB H 0.2731 0.4998 0.7749 0.111 Uiso 0.281(5) 1 d R . P A 1
H1BC H 0.2517 0.5611 0.7749 0.111 Uiso 0.281(5) 1 d R . P A 1
C2B C 0.3567(14) 0.5439(11) 0.8434(12) 0.074(2) Uani 0.281(5) 1 d D U P A 1
N1C N 0.604(2) 0.2128(8) 0.447(2) 0.079(4) Uani 0.25 1 d D . P B 2
C1C C 0.6158(11) 0.1118(6) 0.4334(12) 0.120(6) Uani 0.25 1 d D . P B 2
H1CA H 0.5610 0.1035 0.4058 0.179 Uiso 0.25 1 d R . P B 2
H1CB H 0.6300 0.0915 0.4772 0.179 Uiso 0.25 1 d DR . P B 2
H1CC H 0.6519 0.1025 0.4065 0.179 Uiso 0.25 1 d R . P B 2
C2C C 0.622(2) 0.1674(6) 0.4493(15) 0.120(6) Uani 0.25 1 d D . P B 2
N3 N 0.5488(2) 0.13044(14) 0.7300(2) 0.0275(10) Uani 1 1 d . . . . .
C38 C 0.4960(3) 0.12007(19) 0.6562(3) 0.0371(14) Uani 1 1 d . . . . .
H38A H 0.4946 0.1522 0.6278 0.044 Uiso 1 1 calc R . . . .
H38B H 0.4413 0.1135 0.6576 0.044 Uiso 1 1 calc R . . . .
C39 C 0.5215(4) 0.0741(2) 0.6199(3) 0.073(2) Uani 1 1 d . . . . .
H39A H 0.5251 0.0418 0.6485 0.087 Uiso 1 1 calc R . . . .
H39B H 0.5747 0.0812 0.6151 0.087 Uiso 1 1 calc R . . . .
C40 C 0.4620(4) 0.0655(3) 0.5476(4) 0.111(4) Uani 1 1 d . . . . .
H40A H 0.4715 0.0303 0.5304 0.133 Uiso 1 1 calc R . . . .
H40B H 0.4078 0.0654 0.5524 0.133 Uiso 1 1 calc R . . . .
C41 C 0.4648(7) 0.1040(4) 0.4964(5) 0.202(7) Uani 1 1 d . . . . .
H41A H 0.4576 0.1392 0.5136 0.303 Uiso 1 1 d R . . . .
H41B H 0.4223 0.0970 0.4528 0.303 Uiso 1 1 d R . . . .
H41C H 0.5164 0.1021 0.4876 0.303 Uiso 1 1 d DR . . . .
C42 C 0.6329(3) 0.14315(18) 0.7321(3) 0.0289(12) Uani 1 1 d . . . . .
H42A H 0.6546 0.1123 0.7136 0.035 Uiso 1 1 calc R . . . .
H42B H 0.6649 0.1477 0.7817 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6445(3) 0.19160(18) 0.6918(3) 0.0314(13) Uani 1 1 d . . . . .
H43A H 0.6251 0.2232 0.7104 0.038 Uiso 1 1 calc R . . . .
H43B H 0.6136 0.1878 0.6417 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7325(3) 0.19820(18) 0.6988(3) 0.0339(13) Uani 1 1 d . . . . .
H44A H 0.7635 0.1988 0.7491 0.041 Uiso 1 1 calc R . . . .
H44B H 0.7506 0.1676 0.6770 0.041 Uiso 1 1 calc R . . . .
C45 C 0.7485(3) 0.2487(2) 0.6641(3) 0.0499(17) Uani 1 1 d . . . . .
H45A H 0.7195 0.2476 0.6139 0.075 Uiso 1 1 calc GR . . . .
H45B H 0.8056 0.2518 0.6706 0.075 Uiso 1 1 calc GR . . . .
H45C H 0.7306 0.2791 0.6855 0.075 Uiso 1 1 calc GR . . . .
C46 C 0.5536(3) 0.08251(17) 0.7764(3) 0.0321(13) Uani 1 1 d . . . . .
H46A H 0.5813 0.0540 0.7592 0.039 Uiso 1 1 calc R . . . .
H46B H 0.5867 0.0916 0.8244 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4750(3) 0.06125(18) 0.7802(3) 0.0385(14) Uani 1 1 d . . . . .
H47A H 0.4424 0.0500 0.7329 0.046 Uiso 1 1 calc R . . . .
H47B H 0.4459 0.0895 0.7961 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4874(3) 0.01478(17) 0.8303(3) 0.0322(13) Uani 1 1 d . . . . .
H48A H 0.5210 -0.0120 0.8170 0.039 Uiso 1 1 calc R . . . .
H48B H 0.5156 0.0269 0.8784 0.039 Uiso 1 1 calc R . . . .
C49 C 0.4089(3) -0.01006(19) 0.8291(3) 0.0408(14) Uani 1 1 d . . . . .
H49A H 0.3817 -0.0232 0.7819 0.061 Uiso 1 1 calc GR . . . .
H49B H 0.3755 0.0164 0.8422 0.061 Uiso 1 1 calc GR . . . .
H49C H 0.4187 -0.0394 0.8625 0.061 Uiso 1 1 calc GR . . . .
C50 C 0.5118(3) 0.17680(17) 0.7572(2) 0.0276(12) Uani 1 1 d . . . . .
H50A H 0.5077 0.2068 0.7247 0.033 Uiso 1 1 calc R . . . .
H50B H 0.4571 0.1669 0.7557 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5553(3) 0.19530(17) 0.8304(2) 0.0252(12) Uani 1 1 d . . . . .
H51A H 0.6085 0.2087 0.8321 0.030 Uiso 1 1 calc R . . . .
H51B H 0.5625 0.1655 0.8636 0.030 Uiso 1 1 calc R . . . .
C52 C 0.5078(3) 0.23902(17) 0.8516(2) 0.0259(12) Uani 1 1 d . . . . .
H52A H 0.4558 0.2247 0.8519 0.031 Uiso 1 1 calc R . . . .
H52B H 0.4976 0.2675 0.8161 0.031 Uiso 1 1 calc R . . . .
C53 C 0.5504(3) 0.26225(18) 0.9236(2) 0.0329(13) Uani 1 1 d . . . . .
H53A H 0.6003 0.2786 0.9226 0.049 Uiso 1 1 calc GR . . . .
H53B H 0.5618 0.2341 0.9588 0.049 Uiso 1 1 calc GR . . . .
H53C H 0.5164 0.2889 0.9355 0.049 Uiso 1 1 calc DGR . . . .
C1A C 0.4613(16) 0.3357(7) 1.0274(9) 0.092(3) Uani 0.25 1 d D U P C 1
H1AA H 0.5130 0.3196 1.0318 0.138 Uiso 0.25 1 d DR . P C 1
H1AB H 0.4194 0.3092 1.0110 0.138 Uiso 0.25 1 d R . P C 1
H1AC H 0.4608 0.3493 1.0731 0.138 Uiso 0.25 1 d R . P C 1
C2A C 0.4476(18) 0.3782(9) 0.9779(15) 0.092(3) Uani 0.25 1 d D U P C 1
N1_1 N 0.3070(4) 0.1418(2) 0.7043(3) 0.087(2) Uani 1 1 d D . . . .
C1_1 C 0.2348(4) 0.1595(2) 0.5718(3) 0.074(2) Uani 1 1 d D . . . .
H1A_1 H 0.2498 0.1944 0.5591 0.111 Uiso 1 1 d R . . . .
H1B_1 H 0.1774 0.1584 0.5644 0.111 Uiso 1 1 d DR . . . .
H1C_1 H 0.2491 0.1326 0.5425 0.111 Uiso 1 1 d R . . . .
C2_1 C 0.2762(4) 0.1491(3) 0.6444(4) 0.061(2) Uani 1 1 d D . . . .
N1_2 N 0.4517(5) 0.4104(3) 0.9314(4) 0.131(3) Uani 1 1 d D . . . .
C1_2 C 0.5484(5) 0.3978(4) 1.0580(4) 0.092(3) Uani 0.75 1 d D U P C 2
H1A_2 H 0.5230 0.4103 1.0923 0.138 Uiso 0.75 1 d R . P C 2
H1B_2 H 0.5968 0.4182 1.0626 0.138 Uiso 0.75 1 d R . P C 2
H1C_2 H 0.5621 0.3604 1.0665 0.138 Uiso 0.75 1 d DR . P C 2
C2_2 C 0.4963(5) 0.4040(4) 0.9908(5) 0.092(3) Uani 0.75 1 d D U P C 2
N1_3 N 0.8921(3) 0.2980(3) 0.8858(4) 0.114(3) Uani 1 1 d D . . . .
C1_3 C 0.7385(3) 0.3051(2) 0.8478(3) 0.0483(16) Uani 1 1 d D . . . .
H1A_3 H 0.7203 0.3258 0.8046 0.072 Uiso 1 1 calc GR . . . .
H1B_3 H 0.7206 0.3219 0.8844 0.072 Uiso 1 1 calc GR . . . .
H1C_3 H 0.7166 0.2694 0.8392 0.072 Uiso 1 1 calc GR . . . .
C2_3 C 0.8236(3) 0.3025(2) 0.8702(3) 0.0561(18) Uani 1 1 d D . . . .
N1_4 N 0.2105(6) 0.5021(4) 0.8644(4) 0.113(3) Uani 0.719(5) 1 d D U P A 2
C1_4 C 0.3065(7) 0.5333(7) 0.7959(5) 0.074(2) Uani 0.719(5) 1 d D U P A 2
H1A_4 H 0.3139 0.5058 0.7640 0.111 Uiso 0.719(5) 1 d R . P A 2
H1B_4 H 0.3583 0.5431 0.8284 0.111 Uiso 0.719(5) 1 d R . P A 2
H1C_4 H 0.2817 0.5642 0.7687 0.111 Uiso 0.719(5) 1 d R . P A 2
C2_4 C 0.2556(6) 0.5134(4) 0.8353(5) 0.074(2) Uani 0.719(5) 1 d D U P A 2
N1_5 N 0.5867(9) 0.2342(6) 0.4344(10) 0.079(4) Uani 0.5 1 d D . P D 1
C1_5 C 0.7000(8) 0.1747(6) 0.5051(6) 0.120(6) Uani 0.5 1 d D . P D 1
H1A_5 H 0.7438 0.1914 0.4923 0.179 Uiso 0.5 1 d R . P D 1
H1B_5 H 0.6973 0.1372 0.4926 0.179 Uiso 0.5 1 d R . P D 1
H1C_5 H 0.7092 0.1783 0.5556 0.179 Uiso 0.5 1 d R . P D 1
C2_5 C 0.6274(10) 0.1996(6) 0.4684(8) 0.120(6) Uani 0.5 1 d D . P D 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'
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
O6 Mo1 O8 109.94(13) . .
O6 Mo1 O28 109.97(12) . .
O7 Mo1 O6 109.41(12) . .
O7 Mo1 O8 107.77(12) . .
O7 Mo1 O28 108.23(13) . .
O8 Mo1 O28 111.46(12) . .
O3 Mo2 O8 83.47(10) 3_666 .
O3 Mo2 O14 78.57(11) 3_666 .
O10 Mo2 O3 89.63(12) . 3_666
O10 Mo2 O8 83.35(11) . .
O10 Mo2 O12 99.56(12) . .
O10 Mo2 O14 158.06(12) . .
O11 Mo2 O3 99.76(12) . 3_666
O11 Mo2 O8 172.25(12) . .
O11 Mo2 O10 103.62(14) . .
O11 Mo2 O12 99.93(13) . .
O11 Mo2 O14 96.63(12) . .
O12 Mo2 O3 155.61(11) . 3_666
O12 Mo2 O8 75.30(10) . .
O12 Mo2 O14 84.99(11) . .
O14 Mo2 O8 77.02(10) . .
O15 Mo3 O16 72.79(11) . .
O15 Mo3 O18 146.41(11) . .
O15 Mo3 O28 78.56(10) . .
O16 Mo3 O28 74.98(9) . .
O17 Mo3 O15 103.39(13) . .
O17 Mo3 O16 92.00(12) . .
O17 Mo3 O18 98.74(13) . .
O17 Mo3 O27 104.72(13) . .
O17 Mo3 O28 165.77(12) . .
O18 Mo3 O16 81.55(10) . .
O18 Mo3 O28 74.04(10) . .
O27 Mo3 O15 98.82(13) . .
O27 Mo3 O16 162.77(11) . .
O27 Mo3 O18 99.61(13) . .
O27 Mo3 O28 88.75(11) . .
O9 Mo4 O8 88.11(11) . .
O9 Mo4 O12 100.48(13) . .
O9 Mo4 O15 97.27(12) . .
O9 Mo4 O16 162.20(12) . .
O12 Mo4 O8 74.23(10) . .
O12 Mo4 O15 146.96(12) . .
O12 Mo4 O16 81.69(11) . .
O13 Mo4 O8 166.96(12) . .
O13 Mo4 O9 104.63(14) . .
O13 Mo4 O12 100.23(13) . .
O13 Mo4 O15 101.93(12) . .
O13 Mo4 O16 92.25(12) . .
O15 Mo4 O8 78.77(10) . .
O15 Mo4 O16 73.28(11) . .
O16 Mo4 O8 75.39(10) . .
O18 Mo5 O19 155.01(12) . .
O18 Mo5 O26 85.38(11) . .
O18 Mo5 O28 76.12(11) . .
O19 Mo5 O26 78.08(10) . .
O19 Mo5 O28 81.93(10) . .
O20 Mo5 O18 101.29(13) . .
O20 Mo5 O19 98.65(12) . .
O20 Mo5 O21 103.95(13) . .
O20 Mo5 O26 94.74(12) . .
O20 Mo5 O28 171.38(12) . .
O21 Mo5 O18 99.86(12) . .
O21 Mo5 O19 89.72(12) . .
O21 Mo5 O26 159.07(12) . .
O21 Mo5 O28 84.64(11) . .
O26 Mo5 O28 76.92(10) . .
O1 Co1 O2 140.82(12) . .
O1 Co1 O10 94.67(11) . 3_666
O1 Co1 O22 85.98(11) . .
O1 Co1 O25 118.45(12) . .
O2 Co1 O10 89.97(11) . 3_666
O2 Co1 O22 81.32(11) . .
O2 Co1 O25 98.63(12) . .
O10 Co1 O22 166.72(11) 3_666 .
O25 Co1 O10 100.94(12) . 3_666
O25 Co1 O22 90.31(11) . .
O21 Co2 O2 165.60(11) . .
O22 Co2 O2 80.89(10) . .
O22 Co2 O21 90.27(11) . .
O22 Co2 O24 98.35(12) . .
O23 Co2 O2 85.23(11) . .
O23 Co2 O21 93.74(11) . .
O23 Co2 O22 137.01(12) . .
O23 Co2 O24 122.27(12) . .
O24 Co2 O2 90.13(11) . .
O24 Co2 O21 102.45(12) . .
O29 Co3 O5 91.05(11) 3_666 .
O29 Co3 O6 90.06(11) 3_666 .
O29 Co3 O7 93.60(11) 3_666 3_666
O29 Co3 N2 81.37(12) 3_666 .
O4 Co3 O29 172.66(11) . 3_666
O4 Co3 O5 90.20(11) . .
O4 Co3 O6 89.94(11) . .
O4 Co3 O7 93.73(11) . 3_666
O4 Co3 N2 91.30(12) . .
O5 Co3 O7 82.45(10) . 3_666
O6 Co3 O5 170.11(11) . .
O6 Co3 O7 87.68(10) . 3_666
O6 Co3 N2 93.04(13) . .
N2 Co3 O5 96.84(13) . .
N2 Co3 O7 174.92(13) . 3_666
O2 P1 O3 111.20(16) . .
O2 P1 C8 108.89(18) . .
O3 P1 C8 107.75(17) . .
O4 P1 O2 110.30(16) . .
O4 P1 O3 109.84(16) . .
O4 P1 C8 108.79(18) . .
O29 P2 O19 109.58(16) . .
O29 P2 O22 110.21(16) . .
O29 P2 C18 109.69(18) . .
O19 P2 C18 107.48(18) . .
O22 P2 O19 110.70(16) . .
O22 P2 C18 109.13(18) . .
O14 P3 O16 111.38(17) . .
O14 P3 C28 108.97(18) . .
O16 P3 C28 107.89(18) . .
O26 P3 O14 108.73(16) . .
O26 P3 O16 111.55(16) . .
O26 P3 C28 108.25(19) . .
P2 O29 Co3 132.32(17) . 3_666
Co1 O1 H1A 109.6 . .
Co1 O1 H1B 127.0 . .
H1A O1 H1B 101.0 . .
Co1 O2 Co2 92.76(11) . .
P1 O2 Co1 134.67(17) . .
P1 O2 Co2 132.29(16) . .
P1 O3 Mo2 136.94(18) . 3_666
P1 O4 Co3 134.05(16) . .
Co3 O5 H5A 96.5 . .
Co3 O5 H5B 110.6 . .
H5A O5 H5B 106.3 . .
Mo1 O6 Co3 148.30(15) . .
Mo1 O7 Co3 165.38(16) . 3_666
Mo1 O8 Mo2 143.97(14) . .
Mo1 O8 Mo4 118.72(12) . .
Mo2 O8 Mo4 89.14(9) . .
Mo2 O10 Co1 136.45(16) . 3_666
Mo2 O12 Mo4 121.15(14) . .
P3 O14 Mo2 136.52(18) . .
Mo3 O15 Mo4 116.61(14) . .
Mo4 O16 Mo3 89.75(9) . .
P3 O16 Mo3 130.92(16) . .
P3 O16 Mo4 131.55(16) . .
Mo5 O18 Mo3 119.80(14) . .
P2 O19 Mo5 136.38(17) . .
Mo5 O21 Co2 135.78(15) . .
Co2 O22 Co1 93.58(11) . .
P2 O22 Co1 132.31(16) . .
P2 O22 Co2 133.77(17) . .
Co2 O23 H23A 109.3 . .
Co2 O23 H23B 121.5 . .
H23A O23 H23B 117.9 . .
C54 O24 Co2 129.6(3) . .
C54 O25 Co1 127.5(3) . .
P3 O26 Mo5 136.16(17) . .
Mo1 O28 Mo3 119.29(13) . .
Mo1 O28 Mo5 143.48(14) . .
Mo5 O28 Mo3 89.78(9) . .
C3 N2 Co3 123.6(3) . .
C3 N2 C7 116.5(4) . .
C7 N2 Co3 118.0(3) . .
N2 C3 H3 118.3 . .
N2 C3 C4 123.3(5) . .
C4 C3 H3 118.3 . .
C3 C4 H4 121.4 . .
C5 C4 C3 117.3(6) . .
C5 C4 H4 121.4 . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.7(6) . .
C6 C5 H5 119.7 . .
C5 C6 H6 121.1 . .
C5 C6 C7 117.7(6) . .
C7 C6 H6 121.1 . .
N2 C7 C6 124.5(5) . .
N2 C7 H7 117.8 . .
C6 C7 H7 117.8 . .
C9 C8 P1 108.8(3) . .
C9 C8 C17 108.3(3) . .
C13 C8 P1 111.6(3) . .
C13 C8 C9 109.1(3) . .
C13 C8 C17 108.7(4) . .
C17 C8 P1 110.3(3) . .
C8 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C10 C9 C8 109.9(4) . .
C10 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C9 C10 H10 109.6 . .
C9 C10 C16 109.0(4) . .
C11 C10 C9 109.6(4) . .
C11 C10 H10 109.6 . .
C11 C10 C16 109.6(4) . .
C16 C10 H10 109.6 . .
C10 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C12 C11 C10 109.8(4) . .
C12 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
C11 C12 H12 109.3 . .
C11 C12 C13 109.7(4) . .
C11 C12 C14 109.9(4) . .
C13 C12 H12 109.3 . .
C14 C12 H12 109.3 . .
C14 C12 C13 109.2(4) . .
C8 C13 C12 109.8(3) . .
C8 C13 H13A 109.7 . .
C8 C13 H13B 109.7 . .
C12 C13 H13A 109.7 . .
C12 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C12 C14 H14A 109.7 . .
C12 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C15 C14 C12 109.6(4) . .
C15 C14 H14A 109.7 . .
C15 C14 H14B 109.7 . .
C14 C15 H15 109.5 . .
C14 C15 C16 109.8(4) . .
C14 C15 C17 109.7(4) . .
C16 C15 H15 109.5 . .
C16 C15 C17 108.6(4) . .
C17 C15 H15 109.5 . .
C10 C16 H16A 109.7 . .
C10 C16 H16B 109.7 . .
C15 C16 C10 109.7(4) . .
C15 C16 H16A 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C8 C17 H17A 109.6 . .
C8 C17 H17B 109.6 . .
C15 C17 C8 110.4(3) . .
C15 C17 H17A 109.6 . .
C15 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
C19 C18 P2 110.9(3) . .
C19 C18 C23 108.3(4) . .
C19 C18 C26 109.4(4) . .
C23 C18 P2 110.7(3) . .
C23 C18 C26 108.8(4) . .
C26 C18 P2 108.7(3) . .
C18 C19 H19A 109.7 . .
C18 C19 H19B 109.7 . .
C18 C19 C20 110.0(4) . .
H19A C19 H19B 108.2 . .
C20 C19 H19A 109.7 . .
C20 C19 H19B 109.7 . .
C19 C20 H20 109.2 . .
C21 C20 C19 109.2(4) . .
C21 C20 H20 109.2 . .
C27 C20 C19 109.5(4) . .
C27 C20 H20 109.2 . .
C27 C20 C21 110.5(4) . .
C20 C21 H21A 109.9 . .
C20 C21 H21B 109.9 . .
C20 C21 C22 109.1(4) . .
H21A C21 H21B 108.3 . .
C22 C21 H21A 109.9 . .
C22 C21 H21B 109.9 . .
C21 C22 H22 109.6 . .
C23 C22 C21 108.5(4) . .
C23 C22 H22 109.6 . .
C24 C22 C21 109.6(4) . .
C24 C22 H22 109.6 . .
C24 C22 C23 109.9(4) . .
C18 C23 H23C 109.6 . .
C18 C23 H23D 109.6 . .
C22 C23 C18 110.2(4) . .
C22 C23 H23C 109.6 . .
C22 C23 H23D 109.6 . .
H23C C23 H23D 108.1 . .
C22 C24 H24A 109.7 . .
C22 C24 H24B 109.7 . .
C22 C24 C25 109.9(4) . .
H24A C24 H24B 108.2 . .
C25 C24 H24A 109.7 . .
C25 C24 H24B 109.7 . .
C24 C25 H25 109.7 . .
C24 C25 C26 108.9(4) . .
C24 C25 C27 109.2(5) . .
C26 C25 H25 109.7 . .
C27 C25 H25 109.7 . .
C27 C25 C26 109.5(4) . .
C18 C26 H26A 109.7 . .
C18 C26 H26B 109.7 . .
C25 C26 C18 110.0(4) . .
C25 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C20 C27 C25 109.7(4) . .
C20 C27 H27A 109.7 . .
C20 C27 H27B 109.7 . .
C25 C27 H27A 109.7 . .
C25 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C29 C28 P3 109.6(3) . .
C29 C28 C36 109.5(4) . .
C29 C28 C37 108.4(4) . .
C36 C28 P3 110.8(3) . .
C37 C28 P3 109.3(3) . .
C37 C28 C36 109.2(4) . .
C28 C29 H29A 109.6 . .
C28 C29 H29B 109.6 . .
H29A C29 H29B 108.2 . .
C30 C29 C28 110.1(4) . .
C30 C29 H29A 109.6 . .
C30 C29 H29B 109.6 . .
C29 C30 H30 109.4 . .
C29 C30 C35 109.1(4) . .
C31 C30 C29 109.8(4) . .
C31 C30 H30 109.4 . .
C31 C30 C35 109.7(4) . .
C35 C30 H30 109.4 . .
C30 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
C30 C31 C32 109.3(4) . .
H31A C31 H31B 108.3 . .
C32 C31 H31A 109.8 . .
C32 C31 H31B 109.8 . .
C31 C32 H32 109.1 . .
C31 C32 C36 109.8(4) . .
C33 C32 C31 109.6(5) . .
C33 C32 H32 109.1 . .
C33 C32 C36 110.2(4) . .
C36 C32 H32 109.1 . .
C32 C33 H33A 109.9 . .
C32 C33 H33B 109.9 . .
C32 C33 C34 109.1(4) . .
H33A C33 H33B 108.3 . .
C34 C33 H33A 109.9 . .
C34 C33 H33B 109.9 . .
C33 C34 H34 109.1 . .
C33 C34 C35 109.6(4) . .
C33 C34 C37 110.2(4) . .
C35 C34 H34 109.1 . .
C35 C34 C37 109.9(4) . .
C37 C34 H34 109.1 . .
C30 C35 H35A 109.9 . .
C30 C35 H35B 109.9 . .
C34 C35 C30 109.0(4) . .
C34 C35 H35A 109.9 . .
C34 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C28 C36 H36A 109.9 . .
C28 C36 H36B 109.9 . .
C32 C36 C28 108.9(4) . .
C32 C36 H36A 109.9 . .
C32 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
C28 C37 H37A 109.8 . .
C28 C37 H37B 109.8 . .
C34 C37 C28 109.2(3) . .
C34 C37 H37A 109.8 . .
C34 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
O24 C54 O25 123.3(4) . .
O24 C54 C55 119.2(4) . .
O25 C54 C55 117.5(4) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.4 . .
C2B C1B H1BA 111.4 . .
C2B C1B H1BB 109.7 . .
C2B C1B H1BC 107.3 . .
N1B C2B C1B 176(3) . .
H1CA C1C H1CB 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
C2C C1C H1CA 109.5 . .
C2C C1C H1CB 109.5 . .
C2C C1C H1CC 109.5 . .
N1C C2C C1C 159(3) . .
C38 N3 C46 111.3(4) . .
C38 N3 C50 106.3(3) . .
C42 N3 C38 111.9(4) . .
C42 N3 C46 106.4(3) . .
C42 N3 C50 110.5(3) . .
C46 N3 C50 110.5(4) . .
N3 C38 H38A 108.6 . .
N3 C38 H38B 108.6 . .
N3 C38 C39 114.7(4) . .
H38A C38 H38B 107.6 . .
C39 C38 H38A 108.6 . .
C39 C38 H38B 108.6 . .
C38 C39 H39A 109.6 . .
C38 C39 H39B 109.6 . .
C38 C39 C40 110.2(5) . .
H39A C39 H39B 108.1 . .
C40 C39 H39A 109.6 . .
C40 C39 H39B 109.6 . .
C39 C40 H40A 108.5 . .
C39 C40 H40B 108.5 . .
H40A C40 H40B 107.5 . .
C41 C40 C39 114.9(8) . .
C41 C40 H40A 108.5 . .
C41 C40 H40B 108.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N3 C42 H42A 108.1 . .
N3 C42 H42B 108.1 . .
N3 C42 C43 116.8(4) . .
H42A C42 H42B 107.3 . .
C43 C42 H42A 108.1 . .
C43 C42 H42B 108.1 . .
C42 C43 H43A 109.7 . .
C42 C43 H43B 109.7 . .
C42 C43 C44 109.8(4) . .
H43A C43 H43B 108.2 . .
C44 C43 H43A 109.7 . .
C44 C43 H43B 109.7 . .
C43 C44 H44A 109.2 . .
C43 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
C45 C44 C43 112.0(4) . .
C45 C44 H44A 109.2 . .
C45 C44 H44B 109.2 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N3 C46 H46A 108.3 . .
N3 C46 H46B 108.3 . .
H46A C46 H46B 107.4 . .
C47 C46 N3 115.8(4) . .
C47 C46 H46A 108.3 . .
C47 C46 H46B 108.3 . .
C46 C47 H47A 109.4 . .
C46 C47 H47B 109.4 . .
C46 C47 C48 111.1(4) . .
H47A C47 H47B 108.0 . .
C48 C47 H47A 109.4 . .
C48 C47 H47B 109.4 . .
C47 C48 H48A 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C49 C48 C47 111.4(4) . .
C49 C48 H48A 109.4 . .
C49 C48 H48B 109.4 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N3 C50 H50A 108.3 . .
N3 C50 H50B 108.3 . .
H50A C50 H50B 107.4 . .
C51 C50 N3 116.1(4) . .
C51 C50 H50A 108.3 . .
C51 C50 H50B 108.3 . .
C50 C51 H51A 109.8 . .
C50 C51 H51B 109.8 . .
C50 C51 C52 109.5(4) . .
H51A C51 H51B 108.2 . .
C52 C51 H51A 109.8 . .
C52 C51 H51B 109.8 . .
C51 C52 H52A 109.0 . .
C51 C52 H52B 109.0 . .
C51 C52 C53 112.7(4) . .
H52A C52 H52B 107.8 . .
C53 C52 H52A 109.0 . .
C53 C52 H52B 109.0 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C2A C1A H1AA 109.5 . .
C2A C1A H1AB 109.5 . .
C2A C1A H1AC 109.4 . .
N1_2 C2A C1A 165(2) . .
H1A_1 C1_1 H1B_1 109.5 . .
H1A_1 C1_1 H1C_1 109.5 . .
H1B_1 C1_1 H1C_1 109.5 . .
C2_1 C1_1 H1A_1 109.5 . .
C2_1 C1_1 H1B_1 109.5 . .
C2_1 C1_1 H1C_1 109.5 . .
N1_1 C2_1 C1_1 176.8(8) . .
H1A_2 C1_2 H1B_2 109.5 . .
H1A_2 C1_2 H1C_2 109.5 . .
H1B_2 C1_2 H1C_2 109.4 . .
C2_2 C1_2 H1A_2 109.5 . .
C2_2 C1_2 H1B_2 109.5 . .
C2_2 C1_2 H1C_2 109.5 . .
N1_2 C2_2 C1_2 178.4(13) . .
H1A_3 C1_3 H1B_3 109.5 . .
H1A_3 C1_3 H1C_3 109.5 . .
H1B_3 C1_3 H1C_3 109.5 . .
C2_3 C1_3 H1A_3 109.5 . .
C2_3 C1_3 H1B_3 109.5 . .
C2_3 C1_3 H1C_3 109.5 . .
N1_3 C2_3 C1_3 176.2(9) . .
H1A_4 C1_4 H1B_4 109.5 . .
H1A_4 C1_4 H1C_4 109.5 . .
H1B_4 C1_4 H1C_4 109.5 . .
C2_4 C1_4 H1A_4 109.5 . .
C2_4 C1_4 H1B_4 109.5 . .
C2_4 C1_4 H1C_4 109.5 . .
N1_4 C2_4 C1_4 173.0(14) . .
H1A_5 C1_5 H1B_5 109.5 . .
H1A_5 C1_5 H1C_5 109.5 . .
H1B_5 C1_5 H1C_5 109.4 . .
C2_5 C1_5 H1A_5 109.5 . .
C2_5 C1_5 H1B_5 109.5 . .
C2_5 C1_5 H1C_5 109.5 . .
N1_5 C2_5 C1_5 155.2(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.742(3) .
Mo1 O7 1.722(3) .
Mo1 O8 1.806(3) .
Mo1 O28 1.808(3) .
Mo2 O3 2.044(3) 3_666
Mo2 O8 2.351(3) .
Mo2 O10 1.744(3) .
Mo2 O11 1.686(3) .
Mo2 O12 1.879(3) .
Mo2 O14 2.095(3) .
Mo3 O15 1.905(3) .
Mo3 O16 2.327(3) .
Mo3 O17 1.690(3) .
Mo3 O18 1.939(3) .
Mo3 O27 1.715(3) .
Mo3 O28 2.355(3) .
Mo4 O8 2.366(3) .
Mo4 O9 1.721(3) .
Mo4 O12 1.921(3) .
Mo4 O13 1.687(3) .
Mo4 O15 1.925(3) .
Mo4 O16 2.292(3) .
Mo5 O18 1.872(3) .
Mo5 O19 2.024(3) .
Mo5 O20 1.686(3) .
Mo5 O21 1.753(3) .
Mo5 O26 2.110(3) .
Mo5 O28 2.317(3) .
Co1 O1 1.986(3) .
Co1 O2 1.987(3) .
Co1 O10 2.050(3) 3_666
Co1 O22 2.178(3) .
Co1 O25 1.993(3) .
Co2 O2 2.200(3) .
Co2 O21 2.058(3) .
Co2 O22 1.982(3) .
Co2 O23 1.975(3) .
Co2 O24 1.986(3) .
Co3 O29 2.052(3) 3_666
Co3 O4 2.034(3) .
Co3 O5 2.159(3) .
Co3 O6 2.080(3) .
Co3 O7 2.206(3) 3_666
Co3 N2 2.144(4) .
P1 O2 1.531(3) .
P1 O3 1.548(3) .
P1 O4 1.514(3) .
P1 C8 1.815(4) .
P2 O29 1.516(3) .
P2 O19 1.552(3) .
P2 O22 1.540(3) .
P2 C18 1.811(4) .
P3 O14 1.530(3) .
P3 O16 1.553(3) .
P3 O26 1.529(3) .
P3 C28 1.803(4) .
O29 Co3 2.052(3) 3_666
O1 H1A 0.8807 .
O1 H1B 0.7928 .
O3 Mo2 2.044(3) 3_666
O5 H5A 0.9420 .
O5 H5B 0.9056 .
O7 Co3 2.206(3) 3_666
O10 Co1 2.050(3) 3_666
O23 H23A 0.8736 .
O23 H23B 0.9032 .
O24 C54 1.274(5) .
O25 C54 1.302(5) .
N2 C3 1.315(6) .
N2 C7 1.328(6) .
C3 H3 0.9500 .
C3 C4 1.399(7) .
C4 H4 0.9500 .
C4 C5 1.370(8) .
C5 H5 0.9500 .
C5 C6 1.337(8) .
C6 H6 0.9500 .
C6 C7 1.377(7) .
C7 H7 0.9500 .
C8 C9 1.541(6) .
C8 C13 1.536(6) .
C8 C17 1.545(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.533(6) .
C10 H10 1.0000 .
C10 C11 1.528(6) .
C10 C16 1.535(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.512(6) .
C12 H12 1.0000 .
C12 C13 1.540(6) .
C12 C14 1.533(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.518(6) .
C15 H15 1.0000 .
C15 C16 1.526(6) .
C15 C17 1.532(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.536(6) .
C18 C23 1.543(6) .
C18 C26 1.546(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.543(6) .
C20 H20 1.0000 .
C20 C21 1.523(6) .
C20 C27 1.522(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.550(7) .
C22 H22 1.0000 .
C22 C23 1.538(6) .
C22 C24 1.530(7) .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.535(7) .
C25 H25 1.0000 .
C25 C26 1.544(6) .
C25 C27 1.540(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.542(6) .
C28 C36 1.543(6) .
C28 C37 1.542(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.530(6) .
C30 H30 1.0000 .
C30 C31 1.522(8) .
C30 C35 1.535(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.533(7) .
C32 H32 1.0000 .
C32 C33 1.520(6) .
C32 C36 1.539(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.527(6) .
C34 H34 1.0000 .
C34 C35 1.527(6) .
C34 C37 1.537(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C54 C55 1.475(6) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
N1B C2B 1.151(15) .
C1B H1BA 0.9800 .
C1B H1BB 0.9799 .
C1B H1BC 0.9798 .
C1B C2B 1.467(16) .
N1C C2C 1.195(9) .
C1C H1CA 0.9801 .
C1C H1CB 0.9799 .
C1C H1CC 0.9801 .
C1C C2C 1.443(9) .
N3 C38 1.512(6) .
N3 C42 1.508(5) .
N3 C46 1.516(5) .
N3 C50 1.524(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.514(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.525(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.427(11) .
C41 H41A 0.9801 .
C41 H41B 0.9799 .
C41 H41C 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.518(6) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.526(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.524(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.513(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.520(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.517(6) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.509(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C52 1.527(6) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.528(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C1A H1AA 0.9797 .
C1A H1AB 0.9797 .
C1A H1AC 0.9803 .
C1A C2A 1.434(16) .
C2A N1_2 1.257(15) .
N1_1 C2_1 1.172(6) .
C1_1 H1A_1 0.9799 .
C1_1 H1B_1 0.9801 .
C1_1 H1C_1 0.9800 .
C1_1 C2_1 1.440(6) .
N1_2 C2_2 1.221(7) .
C1_2 H1A_2 0.9798 .
C1_2 H1B_2 0.9802 .
C1_2 H1C_2 0.9801 .
C1_2 C2_2 1.389(7) .
N1_3 C2_3 1.159(6) .
C1_3 H1A_3 0.9800 .
C1_3 H1B_3 0.9800 .
C1_3 H1C_3 0.9800 .
C1_3 C2_3 1.434(6) .
N1_4 C2_4 1.158(7) .
C1_4 H1A_4 0.9801 .
C1_4 H1B_4 0.9801 .
C1_4 H1C_4 0.9801 .
C1_4 C2_4 1.455(8) .
N1_5 C2_5 1.206(8) .
C1_5 H1A_5 0.9801 .
C1_5 H1B_5 0.9804 .
C1_5 H1C_5 0.9798 .
C1_5 C2_5 1.419(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Co1 O25 C54 O24 -16.0(6) . .
Co1 O25 C54 C55 166.7(3) . .
Co2 O24 C54 O25 -0.5(6) . .
Co2 O24 C54 C55 176.8(3) . .
Co3 N2 C3 C4 163.7(4) . .
Co3 N2 C7 C6 -164.5(4) . .
P1 C8 C9 C10 -179.4(3) . .
P1 C8 C13 C12 -178.9(3) . .
P1 C8 C17 C15 178.7(3) . .
P2 C18 C19 C20 -178.7(3) . .
P2 C18 C23 C22 178.1(3) . .
P2 C18 C26 C25 179.7(3) . .
P3 C28 C29 C30 -179.5(3) . .
P3 C28 C36 C32 -179.8(3) . .
P3 C28 C37 C34 179.0(3) . .
O29 P2 O19 Mo5 162.1(2) . .
O29 P2 O22 Co1 36.6(3) . .
O29 P2 O22 Co2 -134.8(2) . .
O29 P2 C18 C19 -166.6(3) . .
O29 P2 C18 C23 -46.3(3) . .
O29 P2 C18 C26 73.1(3) . .
O2 P1 O3 Mo2 33.7(3) . 3_666
O2 P1 O4 Co3 99.3(2) . .
O2 P1 C8 C9 -178.0(3) . .
O2 P1 C8 C13 -57.6(3) . .
O2 P1 C8 C17 63.3(3) . .
O3 Mo2 O10 Co1 42.0(2) 3_666 3_666
O3 Mo2 O12 Mo4 -34.2(4) 3_666 .
O3 P1 O2 Co1 -10.2(3) . .
O3 P1 O2 Co2 162.10(19) . .
O3 P1 O4 Co3 -23.6(3) . .
O3 P1 C8 C9 -57.3(3) . .
O3 P1 C8 C13 63.1(3) . .
O3 P1 C8 C17 -175.9(3) . .
O4 P1 O2 Co1 -132.3(2) . .
O4 P1 O2 Co2 40.0(3) . .
O4 P1 O3 Mo2 156.1(2) . 3_666
O4 P1 C8 C9 61.7(3) . .
O4 P1 C8 C13 -177.8(3) . .
O4 P1 C8 C17 -56.9(3) . .
O6 Mo1 O7 Co3 179.9(6) . 3_666
O6 Mo1 O8 Mo2 -146.8(2) . .
O6 Mo1 O8 Mo4 76.80(16) . .
O6 Mo1 O28 Mo3 -75.94(16) . .
O6 Mo1 O28 Mo5 145.5(2) . .
O7 Mo1 O6 Co3 -0.7(3) . .
O7 Mo1 O8 Mo2 -27.6(3) . .
O7 Mo1 O8 Mo4 -164.03(14) . .
O7 Mo1 O28 Mo3 164.59(13) . .
O7 Mo1 O28 Mo5 26.0(3) . .
O8 Mo1 O6 Co3 117.4(3) . .
O8 Mo1 O7 Co3 60.4(7) . 3_666
O8 Mo1 O28 Mo3 46.25(17) . .
O8 Mo1 O28 Mo5 -92.4(2) . .
O8 Mo2 O10 Co1 -41.4(2) . 3_666
O8 Mo2 O12 Mo4 -3.89(15) . .
O10 Mo2 O12 Mo4 76.58(18) . .
O11 Mo2 O10 Co1 142.0(2) . 3_666
O11 Mo2 O12 Mo4 -177.64(17) . .
O12 Mo2 O10 Co1 -115.3(2) . 3_666
O14 Mo2 O10 Co1 -14.8(5) . 3_666
O14 Mo2 O12 Mo4 -81.77(16) . .
O14 P3 O16 Mo3 131.29(19) . .
O14 P3 O16 Mo4 -8.2(3) . .
O14 P3 O26 Mo5 -135.2(2) . .
O14 P3 C28 C29 -60.8(4) . .
O14 P3 C28 C36 60.2(4) . .
O14 P3 C28 C37 -179.4(3) . .
O16 P3 O14 Mo2 10.3(3) . .
O16 P3 O26 Mo5 -12.0(3) . .
O16 P3 C28 C29 178.2(3) . .
O16 P3 C28 C36 -60.8(3) . .
O16 P3 C28 C37 59.5(3) . .
O18 Mo5 O21 Co2 116.5(2) . .
O19 Mo5 O18 Mo3 33.9(4) . .
O19 Mo5 O21 Co2 -40.3(2) . .
O19 P2 O29 Co3 -21.2(3) . 3_666
O19 P2 O22 Co1 158.03(19) . .
O19 P2 O22 Co2 -13.4(3) . .
O19 P2 C18 C19 74.3(3) . .
O19 P2 C18 C23 -165.3(3) . .
O19 P2 C18 C26 -45.9(3) . .
O20 Mo5 O18 Mo3 176.26(16) . .
O20 Mo5 O21 Co2 -139.1(2) . .
O21 Mo5 O18 Mo3 -77.23(17) . .
O22 P2 O29 Co3 100.9(2) . 3_666
O22 P2 O19 Mo5 40.3(3) . .
O22 P2 C18 C19 -45.8(3) . .
O22 P2 C18 C23 74.6(3) . .
O22 P2 C18 C26 -166.0(3) . .
O26 Mo5 O18 Mo3 82.34(16) . .
O26 Mo5 O21 Co2 13.5(5) . .
O26 P3 O14 Mo2 133.7(2) . .
O26 P3 O16 Mo3 9.6(3) . .
O26 P3 O16 Mo4 -129.9(2) . .
O26 P3 C28 C29 57.3(3) . .
O26 P3 C28 C36 178.3(3) . .
O26 P3 C28 C37 -61.3(3) . .
O28 Mo1 O6 Co3 -119.5(3) . .
O28 Mo1 O7 Co3 -60.2(7) . 3_666
O28 Mo1 O8 Mo2 91.0(2) . .
O28 Mo1 O8 Mo4 -45.41(18) . .
O28 Mo5 O18 Mo3 4.69(14) . .
O28 Mo5 O21 Co2 41.6(2) . .
N2 C3 C4 C5 0.0(9) . .
C3 N2 C7 C6 0.6(7) . .
C3 C4 C5 C6 0.5(10) . .
C4 C5 C6 C7 -0.4(9) . .
C5 C6 C7 N2 -0.1(9) . .
C7 N2 C3 C4 -0.5(8) . .
C8 P1 O2 Co1 108.4(2) . .
C8 P1 O2 Co2 -79.3(2) . .
C8 P1 O3 Mo2 -85.6(3) . 3_666
C8 P1 O4 Co3 -141.3(2) . .
C8 C9 C10 C11 -59.4(5) . .
C8 C9 C10 C16 60.5(5) . .
C9 C8 C13 C12 -58.7(5) . .
C9 C8 C17 C15 59.8(5) . .
C9 C10 C11 C12 60.3(5) . .
C9 C10 C16 C15 -61.1(5) . .
C10 C11 C12 C13 -60.4(5) . .
C10 C11 C12 C14 59.7(5) . .
C11 C10 C16 C15 58.8(5) . .
C11 C12 C13 C8 60.0(5) . .
C11 C12 C14 C15 -59.8(5) . .
C12 C14 C15 C16 59.3(5) . .
C12 C14 C15 C17 -60.0(5) . .
C13 C8 C9 C10 58.7(4) . .
C13 C8 C17 C15 -58.7(5) . .
C13 C12 C14 C15 60.6(5) . .
C14 C12 C13 C8 -60.5(5) . .
C14 C15 C16 C10 -59.1(5) . .
C14 C15 C17 C8 59.4(5) . .
C16 C10 C11 C12 -59.2(5) . .
C16 C15 C17 C8 -60.7(5) . .
C17 C8 C9 C10 -59.5(4) . .
C17 C8 C13 C12 59.2(5) . .
C17 C15 C16 C10 60.9(5) . .
C18 P2 O29 Co3 -138.9(2) . 3_666
C18 P2 O19 Mo5 -78.8(3) . .
C18 P2 O22 Co1 -83.9(3) . .
C18 P2 O22 Co2 104.7(3) . .
C18 C19 C20 C21 -61.0(5) . .
C18 C19 C20 C27 60.1(5) . .
C19 C18 C23 C22 -60.0(5) . .
C19 C18 C26 C25 58.5(5) . .
C19 C20 C21 C22 61.1(5) . .
C19 C20 C27 C25 -60.4(5) . .
C20 C21 C22 C23 -61.0(5) . .
C20 C21 C22 C24 59.0(5) . .
C21 C20 C27 C25 59.9(5) . .
C21 C22 C23 C18 60.7(5) . .
C21 C22 C24 C25 -59.6(6) . .
C22 C24 C25 C26 -60.0(6) . .
C22 C24 C25 C27 59.5(5) . .
C23 C18 C19 C20 59.6(5) . .
C23 C18 C26 C25 -59.7(5) . .
C23 C22 C24 C25 59.6(5) . .
C24 C22 C23 C18 -59.1(5) . .
C24 C25 C26 C18 60.4(5) . .
C24 C25 C27 C20 -59.2(5) . .
C26 C18 C19 C20 -58.8(5) . .
C26 C18 C23 C22 58.8(5) . .
C26 C25 C27 C20 60.0(5) . .
C27 C20 C21 C22 -59.4(5) . .
C27 C25 C26 C18 -59.0(5) . .
C28 P3 O14 Mo2 -108.6(3) . .
C28 P3 O16 Mo3 -109.2(2) . .
C28 P3 O16 Mo4 111.3(2) . .
C28 P3 O26 Mo5 106.6(3) . .
C28 C29 C30 C31 -59.4(5) . .
C28 C29 C30 C35 60.8(6) . .
C29 C28 C36 C32 -58.8(5) . .
C29 C28 C37 C34 59.7(5) . .
C29 C30 C31 C32 60.2(5) . .
C29 C30 C35 C34 -60.4(6) . .
C30 C31 C32 C33 60.2(5) . .
C30 C31 C32 C36 -61.0(5) . .
C31 C30 C35 C34 59.9(5) . .
C31 C32 C33 C34 -60.5(5) . .
C31 C32 C36 C28 60.2(5) . .
C32 C33 C34 C35 60.9(5) . .
C32 C33 C34 C37 -60.1(5) . .
C33 C32 C36 C28 -60.6(6) . .
C33 C34 C35 C30 -60.3(5) . .
C33 C34 C37 C28 59.9(5) . .
C35 C30 C31 C32 -59.7(5) . .
C35 C34 C37 C28 -60.9(5) . .
C36 C28 C29 C30 58.7(5) . .
C36 C28 C37 C34 -59.6(5) . .
C36 C32 C33 C34 60.4(6) . .
C37 C28 C29 C30 -60.3(5) . .
C37 C28 C36 C32 59.7(5) . .
C37 C34 C35 C30 60.8(5) . .
N3 C38 C39 C40 177.1(6) . .
N3 C42 C43 C44 -179.4(4) . .
N3 C46 C47 C48 -177.7(4) . .
N3 C50 C51 C52 -175.9(4) . .
C38 N3 C42 C43 60.8(5) . .
C38 N3 C46 C47 -55.7(6) . .
C38 N3 C50 C51 -178.9(4) . .
C38 C39 C40 C41 73.2(10) . .
C42 N3 C38 C39 60.7(6) . .
C42 N3 C46 C47 -177.9(4) . .
C42 N3 C50 C51 -57.3(5) . .
C42 C43 C44 C45 -175.5(4) . .
C46 N3 C38 C39 -58.3(6) . .
C46 N3 C42 C43 -177.4(4) . .
C46 N3 C50 C51 60.2(5) . .
C46 C47 C48 C49 -174.5(4) . .
C50 N3 C38 C39 -178.6(5) . .
C50 N3 C42 C43 -57.4(5) . .
C50 N3 C46 C47 62.1(5) . .
C50 C51 C52 C53 -176.5(4) . .
