#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/56/7115682.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_7115682
loop_
_publ_author_name
'C. Zhang'
'X. Lin'
'Z. Zhang'
'L.-S. Long'
'C. Wang'
'W. Lin'
_publ_section_title
;
 A hybrid polyoxometalate-organic molecular catalyst for visible light
 driven water oxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              11591
_journal_paper_doi               10.1039/C4cc03487B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C20 H16 Co2 Mo12 N4 O40 P, C15 H9 Co1.5 Mo12 N3 O40 P, 3(C30 H24 Co N6), 4.5(O), C5 N'
_chemical_formula_sum            'C130 H97 Co6.5 Mo24 N26 O88 P2'
_chemical_formula_weight         6178.88
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.607(4)
_cell_length_b                   26.660(3)
_cell_length_c                   24.133(3)
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.25
_cell_volume                     18098(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'image plate detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91307
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.72
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11906
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2497
_refine_ls_number_reflns         31824
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+94.4085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                22521
_reflns_number_total             31824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03487b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        18097(4)
_cod_original_formula_sum        'C130 H97 Co6.50 Mo24 N26 O88 P2'
_cod_database_code               7115682
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Shared sites
{C34A, N7A}
{C34, N7}
2. Others
 Fixed Sof: Co4(0.5) O1W(0.5) O2W(0.5) O3W(0.5) O5W(0.5) O6W(0.5) O7W(0.5)
 O8W(0.5) N7A(0.5) N7(0.5) C34(0.5) C34A(0.5)
 Fixed Uiso: H1(0.062) H2(0.078) H3(0.077) H4(0.062) H7(0.072) H8(0.078)
 H9(0.078) H10(0.061) H11(0.081) H12(0.089) H13(0.09) H14(0.088) H17(0.101)
 H18(0.139) H19(0.123) H20(0.082) H21(0.053) H22(0.065) H23(0.067) H24(0.062)
 H27(0.058) H28(0.075) H29(0.062) H30(0.055) H32(0.098) H36(0.05) H37(0.046)
 H38(0.045) H39(0.039) H42(0.044) H43(0.053) H44(0.045) H45(0.041) H46(0.041)
 H47(0.056) H48(0.067) H49(0.057) H52(0.053) H53(0.071) H54(0.063) H55(0.049)
 H56(0.076) H57(0.082) H58(0.082) H59(0.063) H62(0.053) H63(0.057) H64(0.064)
 H65(0.057) H66(0.044) H67(0.05) H68(0.06) H69(0.057) H72(0.06) H73(0.062)
 H74(0.048) H75(0.037) H76(0.045) H77(0.058) H78(0.059) H79(0.048) H82(0.06)
 H83(0.068) H84(0.067) H85(0.052) H86(0.046) H87(0.068) H88(0.084) H89(0.076)
 H92(0.05) H93(0.044) H94(0.045) H95(0.039) H96(0.091) H97(0.093) H98(0.1)
 H99(0.091) H102(0.213) H103(0.262) H104(0.181) H105(0.154) H106(0.245)
 H107(0.233) H108(0.249) H110(0.243) H112(0.171) H113(0.209) H114(0.201)
 H115(0.157) H116(0.091) H117(0.098) H118(0.104) H119(0.091) H122(0.087)
 H123(0.108) H124(0.104) H125(0.098)
 Fixed X: H1(-0.288) H2(-0.2465) H3(-0.2311) H4(-0.2507) H7(-0.2697) H9(-
 0.3306) H10(-0.3426) H11(-0.5445) H12(-0.6098) H13(-0.6004) H14(-0.5285) H17(-
 0.4621) H18(-0.3876) H19(-0.3286) H20(-0.3494) H21(-0.7658) H22(-0.738) H23(-
 0.7146) H24(-0.7224) H27(-0.7336) H28(-0.7447) H29(-0.7721) H30(-0.7949) H32(-
 0.8672) H36(-0.073) H37(-0.0146) H38(0.0538) H39(0.0615) H42(0.0618)
 H43(0.0603) H44(0.001) H45(-0.0592) H46(-0.0006) H47(0.0397) H48(0.015) H49(-
 0.0498) H52(-0.1151) H53(-0.1781) H54(-0.2035) H55(-0.1674) H56(-0.101) H57(-
 0.1513) H58(-0.2152) H59(-0.2264) H62(-0.2389) H63(-0.2407) H64(-0.1747) H65(-
 0.1129) H66(-0.0682) H67(-0.0781) H68(-0.1541) H69(-0.2193) H72(-0.2759) H73(-
 0.3323) H74(-0.3067) H75(-0.2277) H76(-0.1252) H77(-0.1219) H78(-0.127) H79(-
 0.1307) H82(-0.146) H83(-0.1593) H84(-0.1523) H85(-0.1378) H86(-0.187) H87(-
 0.1717) H88(-0.0947) H89(-0.0334) H92(0.0206) H93(0.0739) H94(0.0462) H95(-
 0.0324) H96(-0.5265) H97(-0.4464) H98(-0.4196) H99(-0.4722) H102(-0.5254)
 H103(-0.5864) H104(-0.6638) H105(-0.6777) H106(-0.608) H107(-0.6159) H108(-
 0.6235) H110(-0.6166) H112(-0.6116) H113(-0.614) H114(-0.6166) H115(-0.6233)
 H116(-0.5584) H117(-0.5704) H118(-0.6491) H119(-0.7107) H122(-0.7631) H123(-
 0.8181) H124(-0.7885) H125(-0.7103)
 Fixed Y: H1(0.8927) H2(0.9647) H3(1.0253) H4(1.0076) H7(0.9867) H9(0.8793)
 H10(0.8331) H11(0.5803) H12(0.5425) H13(0.462) H14(0.4185) H17(0.3852)
 H18(0.3545) H19(0.4057) H20(0.4848) H21(0.8599) H22(0.9188) H23(0.9955)
 H24(1.015) H27(1.027) H28(1.0354) H29(0.9662) H30(0.8959) H32(0.4179)
 H36(0.6997) H37(0.7593) H38(0.7426) H39(0.6661) H42(0.5938) H43(0.5153)
 H44(0.459) H45(0.4891) H46(0.6114) H47(0.5771) H48(0.5006) H49(0.4606)
 H52(0.4316) H53(0.4007) H54(0.445) H55(0.5182) H56(0.5893) H57(0.6253)
 H58(0.6717) H59(0.6803) H62(0.674) H63(0.6811) H64(0.6517) H65(0.6151)
 H66(0.6803) H67(0.7198) H68(0.7339) H69(0.7078) H72(0.6715) H73(0.6347)
 H74(0.5943) H75(0.5926) H76(0.6084) H77(0.5414) H78(0.4612) H79(0.4475)
 H82(0.4398) H83(0.4382) H84(0.5118) H85(0.5855) H86(0.7025) H87(0.7503)
 H88(0.7634) H89(0.7283) H92(0.7001) H93(0.6537) H94(0.5936) H95(0.5785)
 H96(0.8483) H97(0.8296) H98(0.7773) H99(0.7379) H102(0.7208) H103(0.6981)
 H104(0.7236) H105(0.7616) H106(0.8565) H107(0.9416) H108(1.0121) H110(1.0037)
 H112(0.9854) H113(0.9632) H114(0.8828) H115(0.8203) H116(0.7347) H117(0.6663)
 H118(0.6432) H119(0.6922) H122(0.7471) H123(0.7998) H124(0.8594) H125(0.8648)
 Fixed Z: H1(-0.0625) H2(-0.0212) H3(-0.0831) H4(-0.1811) H7(-0.2728) H9(-
 0.392) H10(-0.317) H11(-0.1185) H12(-0.0999) H13(-0.0627) H14(-0.0456) H17(-
 0.0382) H18(-0.0246) H19(-0.0409) H20(-0.075) H21(-0.225) H22(-0.1508) H23(-
 0.1742) H24(-0.2704) H27(-0.3639) H28(-0.4606) H29(-0.521) H30(-0.4826) H32(-
 0.4812) H36(0.181) H37(0.2066) H38(0.2833) H39(0.3287) H42(0.3727) H43(0.4089)
 H44(0.3591) H45(0.28) H46(0.1567) H47(0.1003) H48(0.0572) H49(0.0721)
 H52(0.0862) H53(0.1126) H54(0.1805) H55(0.2158) H56(0.3289) H57(0.3736)
 H58(0.317) H59(0.2183) H62(0.1241) H63(0.0279) H64(0.0035) H65(0.0737) H66(-
 0.3123) H67(-0.3984) H68(-0.4609) H69(-0.4321) H72(-0.4061) H73(-0.3704) H74(-
 0.2824) H75(-0.2312) H76(-0.1126) H77(-0.0498) H78(-0.0855) H79(-0.1807) H82(-
 0.2755) H83(-0.373) H84(-0.4217) H85(-0.3705) H86(-0.1932) H87(-0.11) H88(-
 0.0545) H89(-0.0791) H92(-0.1165) H93(-0.1495) H94(-0.2173) H95(-0.2553) H96(-
 0.0487) H97(-0.0114) H98(0.0663) H99(0.1038) H102(0.1431) H103(0.1876)
 H104(0.1317) H105(0.0451) H106(0.1041) H107(0.1357) H108(0.078) H110(-0.0096)
 H112(-0.0997) H113(-0.1939) H114(-0.2173) H115(-0.1568) H116(-0.0639) H117(-
 0.1256) H118(-0.1785) H119(-0.1625) H122(-0.1571) H123(-0.1365) H124(-0.0607)
 H125(-0.0172)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo -0.27292(3) 0.76663(4) -0.08108(4) 0.0280(2) Uani 1 1 d .
Mo2 Mo -0.30563(3) 0.73072(4) -0.22783(4) 0.0305(2) Uani 1 1 d .
Mo3 Mo -0.42547(3) 0.79034(4) -0.25445(4) 0.0379(3) Uani 1 1 d .
Mo4 Mo -0.39330(4) 0.82670(4) -0.10774(5) 0.0388(3) Uani 1 1 d .
Mo5 Mo -0.26650(3) 0.64466(4) -0.11991(4) 0.0289(2) Uani 1 1 d .
Mo6 Mo -0.41508(4) 0.65765(4) -0.29207(4) 0.0397(3) Uani 1 1 d .
Mo7 Mo -0.49458(4) 0.75991(5) -0.17026(5) 0.0456(3) Uani 1 1 d .
Mo8 Mo -0.34940(3) 0.73210(4) 0.00730(4) 0.0327(2) Uani 1 1 d .
Mo9 Mo -0.37536(4) 0.57037(4) -0.18640(4) 0.0358(2) Uani 1 1 d .
Mo10 Mo -0.48677(4) 0.62787(5) -0.21149(5) 0.0457(3) Uani 1 1 d .
Mo11 Mo -0.34082(3) 0.60970(4) -0.02876(4) 0.0332(2) Uani 1 1 d .
Mo12 Mo -0.45165(3) 0.66662(4) -0.05361(5) 0.0378(3) Uani 1 1 d .
Mo13 Mo -0.77706(3) 0.77185(4) -0.44478(4) 0.0320(2) Uani 1 1 d .
Mo14 Mo -0.75998(3) 0.75312(4) -0.29638(4) 0.0322(2) Uani 1 1 d .
Mo15 Mo -0.87730(3) 0.81831(3) -0.31171(4) 0.0278(2) Uani 1 1 d .
Mo16 Mo -0.89309(3) 0.83937(3) -0.45990(4) 0.0275(2) Uani 1 1 d .
Mo17 Mo -0.75699(3) 0.65494(4) -0.38472(5) 0.0346(2) Uani 1 1 d .
Mo18 Mo -0.85310(3) 0.69146(3) -0.24961(4) 0.0276(2) Uani 1 1 d .
Mo19 Mo -0.97893(3) 0.78210(3) -0.41639(4) 0.0280(2) Uani 1 1 d .
Mo20 Mo -0.88819(3) 0.73233(3) -0.55341(4) 0.0286(2) Uani 1 1 d .
Mo21 Mo -0.85028(3) 0.59319(3) -0.33735(4) 0.0275(2) Uani 1 1 d .
Mo22 Mo -0.86737(3) 0.61559(3) -0.49564(4) 0.0293(2) Uani 1 1 d .
Mo23 Mo -0.97418(3) 0.67556(3) -0.51134(4) 0.0274(2) Uani 1 1 d .
Mo24 Mo -0.95579(3) 0.65594(3) -0.35154(4) 0.0253(2) Uani 1 1 d .
Co1 Co -0.32462(6) 0.83986(6) -0.18462(7) 0.0370(4) Uani 1 1 d .
Co2 Co -0.43764(6) 0.55679(7) -0.10141(8) 0.0482(4) Uani 1 1 d .
Co3 Co -0.79469(5) 0.85550(5) -0.36072(7) 0.0346(4) Uani 1 1 d .
Co4 Co -0.94280(10) 0.57618(10) -0.44072(13) 0.0278(6) Uani 0.50 1 d P
Co5 Co -0.08535(5) 0.58672(5) 0.20549(6) 0.0291(3) Uani 1 1 d .
Co6 Co -0.12982(5) 0.62524(5) -0.24496(6) 0.0252(3) Uani 1 1 d .
Co7 Co -0.61826(7) 0.81385(11) -0.02398(9) 0.0762(7) Uani 1 1 d .
P1 P -0.38136(9) 0.69863(11) -0.14399(12) 0.0268(6) Uani 1 1 d .
P2 P -0.86901(9) 0.71580(9) -0.40094(11) 0.0207(5) Uani 1 1 d .
O1 O -0.2741(2) 0.7788(3) -0.1623(3) 0.0281(16) Uani 1 1 d .
O1W O -0.5411(16) 0.905(2) -0.2757(19) 0.25(3) Uani 0.50 1 d P
O2 O -0.3280(2) 0.8114(3) -0.1068(3) 0.0319(17) Uani 1 1 d .
O2W O -0.3982(12) 0.9259(13) 0.0560(15) 0.140(11) Uani 0.50 1 d PU
O3 O -0.4000(3) 0.8410(3) -0.1911(3) 0.042(2) Uani 1 1 d .
O3W O -0.4120(9) 0.9566(12) -0.2353(17) 0.150(13) Uani 0.50 1 d P
O4W O -0.7212(5) 0.5820(5) -0.2290(6) 0.124(6) Uani 1 1 d .
O4 O -0.3561(2) 0.7804(3) -0.2386(3) 0.0351(18) Uani 1 1 d .
O5W O -0.6347(9) 0.5515(14) -0.2540(12) 0.149(14) Uani 0.50 1 d P
O5 O -0.3807(3) 0.7861(3) -0.0422(3) 0.0366(18) Uani 1 1 d .
O6W O -0.4946(10) 0.4668(12) -0.2133(12) 0.110(9) Uani 0.50 1 d P
O6 O -0.4592(3) 0.8170(3) -0.1285(4) 0.049(2) Uani 1 1 d .
O7W O -0.2976(7) 0.4311(10) 0.1138(10) 0.093(8) Uani 0.50 1 d P
O7 O -0.4836(3) 0.7900(3) -0.2382(4) 0.048(2) Uani 1 1 d .
O8W O -0.2470(7) 0.3475(8) 0.0811(9) 0.071(6) Uani 0.50 1 d P
O8 O -0.4345(3) 0.7261(3) -0.2878(3) 0.042(2) Uani 1 1 d .
O9 O -0.3514(3) 0.6858(3) -0.2676(3) 0.0381(19) Uani 1 1 d .
O10 O -0.2643(2) 0.6804(3) -0.1889(3) 0.0319(17) Uani 1 1 d .
O11 O -0.2399(2) 0.7063(3) -0.0786(3) 0.0312(17) Uani 1 1 d .
O12 O -0.2966(2) 0.7464(3) -0.0215(3) 0.0318(17) Uani 1 1 d .
O13 O -0.4778(3) 0.7213(3) -0.0993(4) 0.047(2) Uani 1 1 d .
O14 O -0.5016(3) 0.6944(4) -0.2076(4) 0.054(2) Uani 1 1 d .
O15 O -0.4738(3) 0.6342(3) -0.2818(4) 0.049(2) Uani 1 1 d .
O16 O -0.3905(3) 0.5921(3) -0.2630(3) 0.042(2) Uani 1 1 d .
O17 O -0.3147(3) 0.5999(3) -0.1671(3) 0.0340(18) Uani 1 1 d .
O18 O -0.3694(3) 0.5752(3) -0.1034(3) 0.0391(19) Uani 1 1 d .
O19 O -0.4087(3) 0.6075(3) -0.0294(3) 0.0398(19) Uani 1 1 d .
O20 O -0.4702(3) 0.6272(3) -0.1261(3) 0.043(2) Uani 1 1 d .
O21 O -0.4437(3) 0.5666(3) -0.1921(3) 0.045(2) Uani 1 1 d .
O22 O -0.2283(3) 0.8063(3) -0.0467(3) 0.0389(19) Uani 1 1 d .
O23 O -0.3867(3) 0.8853(3) -0.0799(4) 0.054(2) Uani 1 1 d .
O24 O -0.4385(3) 0.8290(3) -0.3133(4) 0.051(2) Uani 1 1 d .
O25 O -0.2799(3) 0.7494(3) -0.2780(3) 0.0387(19) Uani 1 1 d .
O26 O -0.2170(3) 0.6102(3) -0.1054(4) 0.042(2) Uani 1 1 d .
O27 O -0.3314(3) 0.7571(3) 0.0739(3) 0.041(2) Uani 1 1 d .
O28 O -0.5511(3) 0.7784(4) -0.1792(4) 0.068(3) Uani 1 1 d .
O29 O -0.4243(3) 0.6468(3) -0.3625(4) 0.056(2) Uani 1 1 d .
O30 O -0.3633(3) 0.5089(3) -0.1919(4) 0.049(2) Uani 1 1 d .
O31 O -0.3187(3) 0.5608(3) 0.0153(3) 0.044(2) Uani 1 1 d .
O32 O -0.4942(3) 0.6511(3) -0.0238(4) 0.050(2) Uani 1 1 d .
O33 O -0.5411(3) 0.5991(4) -0.2319(4) 0.066(3) Uani 1 1 d .
O34 O -0.2916(2) 0.6267(3) -0.0581(3) 0.0318(17) Uani 1 1 d .
O35 O -0.3270(2) 0.6620(3) 0.0234(3) 0.0353(18) Uani 1 1 d .
O36 O -0.4106(2) 0.7039(3) 0.0049(3) 0.040(2) Uani 1 1 d .
O37 O -0.3810(2) 0.6833(3) -0.0824(3) 0.0303(17) Uani 1 1 d .
O38 O -0.4100(2) 0.7468(3) -0.1614(3) 0.0364(18) Uani 1 1 d .
O39 O -0.3296(2) 0.7070(3) -0.1431(3) 0.0266(16) Uani 1 1 d .
O40 O -0.4044(2) 0.6571(3) -0.1887(3) 0.0356(18) Uani 1 1 d .
O41 O -0.8104(2) 0.8035(3) -0.3066(3) 0.0313(17) Uani 1 1 d .
O42 O -0.8710(3) 0.8622(3) -0.3777(3) 0.0329(17) Uani 1 1 d .
O43 O -0.8256(2) 0.8214(3) -0.4405(3) 0.0310(17) Uani 1 1 d .
O44 O -0.7497(2) 0.7930(3) -0.3614(3) 0.0348(18) Uani 1 1 d .
O45 O -0.7163(3) 0.7778(3) -0.2393(4) 0.045(2) Uani 1 1 d .
O46 O -0.8695(3) 0.8621(3) -0.2592(4) 0.040(2) Uani 1 1 d .
O47 O -0.8949(3) 0.8950(3) -0.4936(3) 0.041(2) Uani 1 1 d .
O48 O -0.7430(3) 0.8070(3) -0.4748(4) 0.048(2) Uani 1 1 d .
O49 O -0.7429(3) 0.7121(3) -0.4274(3) 0.0370(18) Uani 1 1 d .
O50 O -0.7298(3) 0.6984(3) -0.3171(3) 0.0379(19) Uani 1 1 d .
O51 O -0.7947(2) 0.7143(2) -0.2601(3) 0.0313(17) Uani 1 1 d .
O52 O -0.8759(2) 0.7594(2) -0.2709(3) 0.0284(16) Uani 1 1 d .
O53 O -0.9425(2) 0.8196(2) -0.3457(3) 0.0280(16) Uani 1 1 d .
O54 O -0.9550(2) 0.8347(3) -0.4565(3) 0.0326(17) Uani 1 1 d .
O55 O -0.9029(2) 0.7927(3) -0.5190(3) 0.0309(17) Uani 1 1 d .
O56 O -0.8228(3) 0.7462(3) -0.5086(3) 0.0314(17) Uani 1 1 d .
O57 O -0.7113(3) 0.6161(3) -0.3819(4) 0.049(2) Uani 1 1 d .
O58 O -0.7920(2) 0.6183(3) -0.3438(3) 0.0324(17) Uani 1 1 d .
O59 O -0.8388(3) 0.6227(3) -0.2646(3) 0.0335(18) Uani 1 1 d .
O60 O -0.8394(3) 0.6894(3) -0.1767(3) 0.0396(19) Uani 1 1 d .
O61 O -0.9201(2) 0.6707(2) -0.2750(3) 0.0300(17) Uani 1 1 d .
O62 O -0.9732(3) 0.7237(2) -0.3688(3) 0.0278(16) Uani 1 1 d .
O63 O -1.0349(3) 0.8022(3) -0.4248(4) 0.0395(19) Uani 1 1 d .
O64 O -0.9865(2) 0.7382(2) -0.4795(3) 0.0289(16) Uani 1 1 d .
O65 O -0.9524(2) 0.7086(3) -0.5665(3) 0.0298(17) Uani 1 1 d .
O66 O -0.8909(3) 0.7504(3) -0.6204(3) 0.0385(19) Uani 1 1 d .
O67 O -0.8715(3) 0.6610(3) -0.5556(3) 0.0311(17) Uani 1 1 d .
O68 O -0.8044(2) 0.6340(3) -0.4546(3) 0.0324(17) Uani 1 1 d .
O69 O -0.8713(3) 0.5931(2) -0.4216(3) 0.0317(17) Uani 1 1 d .
O70 O -0.8374(3) 0.5323(3) -0.3196(3) 0.041(2) Uani 1 1 d .
O71 O -0.9198(2) 0.5933(3) -0.3483(3) 0.0325(17) Uani 1 1 d .
O72 O -1.0061(3) 0.6320(3) -0.3434(3) 0.0340(18) Uani 1 1 d .
O73 O -0.9676(3) 0.6494(2) -0.4347(3) 0.0295(17) Uani 1 1 d .
O74 O -1.0297(3) 0.6580(3) -0.5520(3) 0.0387(19) Uani 1 1 d .
O75 O -0.9371(2) 0.6163(3) -0.5173(3) 0.0306(17) Uani 1 1 d .
O76 O -0.8589(3) 0.5608(3) -0.5268(3) 0.042(2) Uani 1 1 d .
O77 O -0.8899(2) 0.6948(2) -0.4622(3) 0.0247(15) Uani 1 1 d .
O78 O -0.8931(2) 0.7664(2) -0.3986(3) 0.0246(15) Uani 1 1 d .
O79 O -0.8152(2) 0.7220(2) -0.3874(3) 0.0264(16) Uani 1 1 d .
O80 O -0.8782(2) 0.6800(2) -0.3554(3) 0.0209(14) Uani 1 1 d .
N1 N -0.2891(4) 0.9055(4) -0.1421(4) 0.044(2) Uani 1 1 d .
N2 N -0.3148(4) 0.8810(4) -0.2546(4) 0.044(3) Uani 1 1 d .
N3 N -0.4158(4) 0.4831(4) -0.0748(5) 0.054(3) Uani 1 1 d .
N4 N -0.4996(4) 0.5247(4) -0.0935(5) 0.055(3) Uani 1 1 d .
N5 N -0.7746(3) 0.9171(3) -0.4023(5) 0.038(2) Uani 1 1 d .
N6 N -0.7639(3) 0.9022(4) -0.2885(5) 0.042(2) Uani 1 1 d .
N7A N -0.9816(5) 0.4443(5) -0.5244(6) 0.068(4) Uani 0.50 1 d PU
N7 N -0.9345(5) 0.5049(4) -0.4592(5) 0.055(3) Uani 0.50 1 d P
N8 N -0.0403(3) 0.6478(3) 0.2348(4) 0.028(2) Uani 1 1 d .
N9 N -0.0340(3) 0.5568(3) 0.2786(4) 0.028(2) Uani 1 1 d .
N10 N -0.0476(3) 0.5593(3) 0.1491(4) 0.030(2) Uani 1 1 d .
N11 N -0.1201(3) 0.5175(3) 0.1753(4) 0.031(2) Uani 1 1 d .
N12 N -0.1366(3) 0.6253(3) 0.1403(4) 0.036(2) Uani 1 1 d .
N13 N -0.1323(3) 0.6119(4) 0.2500(4) 0.039(2) Uani 1 1 d .
N14 N -0.1362(3) 0.6694(3) -0.3203(4) 0.0261(19) Uani 1 1 d .
N15 N -0.2048(3) 0.6319(3) -0.2852(4) 0.031(2) Uani 1 1 d .
N16 N -0.1300(3) 0.5691(3) -0.1827(4) 0.029(2) Uani 1 1 d .
N17 N -0.1335(3) 0.5574(3) -0.2938(4) 0.030(2) Uani 1 1 d .
N18 N -0.1205(3) 0.6839(3) -0.1841(4) 0.030(2) Uani 1 1 d .
N19 N -0.0541(3) 0.6306(3) -0.2100(4) 0.032(2) Uani 1 1 d .
N20 N -0.5459(4) 0.8076(6) 0.0083(6) 0.077(4) Uani 1 1 d .
N21 N -0.6116(4) 0.7706(6) 0.0476(6) 0.083(5) Uani 1 1 d .
N22 N -0.6158(6) 0.8793(11) 0.0213(9) 0.145(10) Uani 1 1 d U
N23 N -0.6189(5) 0.8634(9) -0.0880(8) 0.109(7) Uani 1 1 d .
N24 N -0.6250(4) 0.7520(5) -0.0769(5) 0.070(4) Uani 1 1 d .
N25 N -0.6904(4) 0.8083(5) -0.0555(5) 0.066(4) Uani 1 1 d .
N26 N -0.5093(11) 1.0416(13) -0.063(2) 0.30(3) Uani 1 1 d .
C1 C -0.2791(5) 0.9155(5) -0.0862(5) 0.051(3) Uani 1 1 d .
H1 H -0.2880 0.8927 -0.0625 0.062 Uiso 1 1 calc R
C2 C -0.2554(5) 0.9595(6) -0.0612(7) 0.065(4) Uani 1 1 d .
H2 H -0.2465 0.9647 -0.0212 0.078 Uiso 1 1 calc R
C3 C -0.2455(5) 0.9950(6) -0.0978(7) 0.064(4) Uani 1 1 d .
H3 H -0.2311 1.0253 -0.0831 0.077 Uiso 1 1 calc R
C4 C -0.2573(5) 0.9845(5) -0.1559(6) 0.052(3) Uani 1 1 d .
H4 H -0.2507 1.0076 -0.1811 0.062 Uiso 1 1 calc R
C5 C -0.2790(4) 0.9399(5) -0.1773(6) 0.048(3) Uani 1 1 d .
C6 C -0.2932(4) 0.9256(4) -0.2410(5) 0.040(3) Uani 1 1 d .
C7 C -0.2847(5) 0.9559(5) -0.2827(6) 0.060(4) Uani 1 1 d .
H7 H -0.2697 0.9867 -0.2728 0.072 Uiso 1 1 calc R
C8 C -0.2993(6) 0.9392(6) -0.3403(7) 0.065(4) Uani 1 1 d .
H8 H -0.292(5) 0.962(5) -0.370(6) 0.078 Uiso 1 1 d .
C9 C -0.3212(6) 0.8916(5) -0.3540(6) 0.065(4) Uani 1 1 d .
H9 H -0.3306 0.8793 -0.3920 0.078 Uiso 1 1 calc R
C10 C -0.3281(5) 0.8644(5) -0.3090(6) 0.051(3) Uani 1 1 d .
H10 H -0.3426 0.8331 -0.3170 0.061 Uiso 1 1 calc R
C11 C -0.5414(5) 0.5479(7) -0.1035(7) 0.067(4) Uani 1 1 d .
H11 H -0.5445 0.5803 -0.1185 0.081 Uiso 1 1 calc R
C12 C -0.5810(5) 0.5256(7) -0.0926(7) 0.074(5) Uani 1 1 d .
H12 H -0.6098 0.5425 -0.0999 0.089 Uiso 1 1 calc R
C13 C -0.5750(5) 0.4776(7) -0.0708(7) 0.075(5) Uani 1 1 d .
H13 H -0.6004 0.4620 -0.0627 0.090 Uiso 1 1 calc R
C14 C -0.5322(6) 0.4510(7) -0.0601(7) 0.073(5) Uani 1 1 d .
H14 H -0.5285 0.4185 -0.0456 0.088 Uiso 1 1 calc R
C15 C -0.4953(5) 0.4770(6) -0.0729(6) 0.060(4) Uani 1 1 d .
C16 C -0.4476(5) 0.4528(6) -0.0634(6) 0.060(4) Uani 1 1 d .
C17 C -0.4386(7) 0.4051(6) -0.0451(8) 0.084(6) Uani 1 1 d .
H17 H -0.4621 0.3852 -0.0382 0.101 Uiso 1 1 calc R
C18 C -0.3947(8) 0.3874(8) -0.0371(11) 0.115(8) Uani 1 1 d .
H18 H -0.3876 0.3545 -0.0246 0.139 Uiso 1 1 calc R
C19 C -0.3594(7) 0.4175(8) -0.0473(9) 0.102(7) Uani 1 1 d .
H19 H -0.3286 0.4057 -0.0409 0.123 Uiso 1 1 calc R
C20 C -0.3720(6) 0.4644(5) -0.0667(7) 0.068(4) Uani 1 1 d .
H20 H -0.3494 0.4848 -0.0750 0.082 Uiso 1 1 calc R
C21 C -0.7580(4) 0.8919(5) -0.2344(6) 0.044(3) Uani 1 1 d .
H21 H -0.7658 0.8599 -0.2250 0.053 Uiso 1 1 calc R
C22 C -0.7403(5) 0.9267(5) -0.1891(6) 0.054(4) Uani 1 1 d .
H22 H -0.7380 0.9188 -0.1508 0.065 Uiso 1 1 calc R
C23 C -0.7269(5) 0.9718(5) -0.2032(7) 0.056(4) Uani 1 1 d .
H23 H -0.7146 0.9955 -0.1742 0.067 Uiso 1 1 calc R
C24 C -0.7312(4) 0.9835(5) -0.2609(6) 0.051(3) Uani 1 1 d .
H24 H -0.7224 1.0150 -0.2704 0.062 Uiso 1 1 calc R
C25 C -0.7487(4) 0.9478(4) -0.3036(6) 0.040(3) Uani 1 1 d .
C26 C -0.7555(4) 0.9552(4) -0.3664(5) 0.036(3) Uani 1 1 d .
C27 C -0.7452(4) 1.0001(5) -0.3889(6) 0.048(3) Uani 1 1 d .
H27 H -0.7336 1.0270 -0.3639 0.058 Uiso 1 1 calc R
C28 C -0.7516(5) 1.0053(5) -0.4455(7) 0.063(4) Uani 1 1 d .
H28 H -0.7447 1.0354 -0.4606 0.075 Uiso 1 1 calc R
C29 C -0.7689(5) 0.9647(5) -0.4815(6) 0.052(3) Uani 1 1 d .
H29 H -0.7721 0.9662 -0.5210 0.062 Uiso 1 1 calc R
C30 C -0.7812(4) 0.9223(5) -0.4579(6) 0.046(3) Uani 1 1 d .
H30 H -0.7949 0.8959 -0.4826 0.055 Uiso 1 1 calc R
C31 C -0.8951(6) 0.4818(5) -0.4538(6) 0.057(4) Uani 1 1 d .
C32 C -0.8944(7) 0.4363(6) -0.4835(7) 0.082(6) Uani 1 1 d .
H32 H -0.8672 0.4179 -0.4812 0.098 Uiso 1 1 calc R
C33 C -0.9448(6) 0.4218(6) -0.5201(7) 0.067(4) Uani 1 1 d U
C34 C -0.9345(5) 0.5049(4) -0.4592(5) 0.055(3) Uani 0.50 1 d P
C34A C -0.9816(5) 0.4443(5) -0.5244(6) 0.068(4) Uani 0.50 1 d PU
C35 C -0.9776(5) 0.4866(5) -0.4953(6) 0.071(6) Uani 1 1 d .
C36 C -0.0449(5) 0.6925(4) 0.2104(5) 0.042(3) Uani 1 1 d .
H36 H -0.0730 0.6997 0.1810 0.050 Uiso 1 1 calc R
C37 C -0.0106(5) 0.7287(4) 0.2261(5) 0.038(3) Uani 1 1 d .
H37 H -0.0146 0.7593 0.2066 0.046 Uiso 1 1 calc R
C38 C 0.0298(4) 0.7187(4) 0.2711(5) 0.037(3) Uani 1 1 d .
H38 H 0.0538 0.7426 0.2833 0.045 Uiso 1 1 calc R
C39 C 0.0343(4) 0.6732(4) 0.2978(5) 0.032(3) Uani 1 1 d .
H39 H 0.0615 0.6661 0.3287 0.039 Uiso 1 1 calc R
C40 C -0.0005(4) 0.6379(4) 0.2800(5) 0.029(2) Uani 1 1 d .
C41 C 0.0010(4) 0.5881(4) 0.3061(4) 0.030(2) Uani 1 1 d .
C42 C 0.0371(4) 0.5721(4) 0.3544(5) 0.037(3) Uani 1 1 d .
H42 H 0.0618 0.5938 0.3727 0.044 Uiso 1 1 calc R
C43 C 0.0366(4) 0.5253(4) 0.3752(6) 0.044(3) Uani 1 1 d .
H43 H 0.0603 0.5153 0.4089 0.053 Uiso 1 1 calc R
C44 C 0.0011(4) 0.4920(4) 0.3467(5) 0.038(3) Uani 1 1 d .
H44 H 0.0010 0.4590 0.3591 0.045 Uiso 1 1 calc R
C45 C -0.0342(4) 0.5102(4) 0.2989(5) 0.034(3) Uani 1 1 d .
H45 H -0.0592 0.4891 0.2800 0.041 Uiso 1 1 calc R
C46 C -0.0106(4) 0.5806(4) 0.1393(5) 0.034(3) Uani 1 1 d .
H46 H -0.0006 0.6114 0.1567 0.041 Uiso 1 1 calc R
C47 C 0.0138(4) 0.5606(5) 0.1058(6) 0.047(3) Uani 1 1 d .
H47 H 0.0397 0.5771 0.1003 0.056 Uiso 1 1 calc R
C48 C -0.0009(5) 0.5155(5) 0.0805(6) 0.056(4) Uani 1 1 d .
H48 H 0.0150 0.5006 0.0572 0.067 Uiso 1 1 calc R
C49 C -0.0396(4) 0.4915(5) 0.0892(6) 0.047(3) Uani 1 1 d .
H49 H -0.0498 0.4606 0.0721 0.057 Uiso 1 1 calc R
C50 C -0.0626(4) 0.5147(4) 0.1240(4) 0.031(2) Uani 1 1 d .
C51 C -0.1041(4) 0.4934(4) 0.1377(5) 0.031(3) Uani 1 1 d .
C52 C -0.1260(4) 0.4488(5) 0.1131(5) 0.044(3) Uani 1 1 d .
H52 H -0.1151 0.4316 0.0862 0.053 Uiso 1 1 calc R
C53 C -0.1633(5) 0.4304(6) 0.1286(6) 0.059(4) Uani 1 1 d .
H53 H -0.1781 0.4007 0.1126 0.071 Uiso 1 1 calc R
C54 C -0.1785(5) 0.4568(5) 0.1685(6) 0.052(4) Uani 1 1 d .
H54 H -0.2035 0.4450 0.1805 0.063 Uiso 1 1 calc R
C55 C -0.1565(4) 0.4999(5) 0.1898(5) 0.041(3) Uani 1 1 d .
H55 H -0.1674 0.5182 0.2158 0.049 Uiso 1 1 calc R
C56 C -0.1267(6) 0.6078(5) 0.3062(6) 0.063(4) Uani 1 1 d .
H56 H -0.1010 0.5893 0.3289 0.076 Uiso 1 1 calc R
C57 C -0.1567(6) 0.6293(6) 0.3338(7) 0.068(4) Uani 1 1 d .
H57 H -0.1513 0.6253 0.3736 0.082 Uiso 1 1 calc R
C58 C -0.1942(6) 0.6566(6) 0.3003(7) 0.068(5) Uani 1 1 d .
H58 H -0.2152 0.6717 0.3170 0.082 Uiso 1 1 calc R
C59 C -0.2009(5) 0.6617(5) 0.2415(6) 0.053(4) Uani 1 1 d .
H59 H -0.2264 0.6803 0.2183 0.063 Uiso 1 1 calc R
C60 C -0.1705(4) 0.6396(4) 0.2176(5) 0.039(3) Uani 1 1 d .
C61 C -0.1735(4) 0.6430(4) 0.1551(5) 0.036(3) Uani 1 1 d .
C62 C -0.2131(4) 0.6631(5) 0.1131(6) 0.044(3) Uani 1 1 d .
H62 H -0.2389 0.6740 0.1241 0.053 Uiso 1 1 calc R
C63 C -0.2147(4) 0.6671(5) 0.0559(6) 0.047(3) Uani 1 1 d .
H63 H -0.2407 0.6811 0.0279 0.057 Uiso 1 1 calc R
C64 C -0.1756(5) 0.6493(5) 0.0416(6) 0.053(4) Uani 1 1 d .
H64 H -0.1747 0.6517 0.0035 0.064 Uiso 1 1 calc R
C65 C -0.1382(4) 0.6281(5) 0.0842(6) 0.048(3) Uani 1 1 d .
H65 H -0.1129 0.6151 0.0737 0.057 Uiso 1 1 calc R
C66 C -0.0988(4) 0.6857(4) -0.3371(5) 0.037(3) Uani 1 1 d .
H66 H -0.0682 0.6803 -0.3123 0.044 Uiso 1 1 calc R
C67 C -0.1045(4) 0.7094(4) -0.3883(5) 0.041(3) Uani 1 1 d .
H67 H -0.0781 0.7198 -0.3984 0.050 Uiso 1 1 calc R
C68 C -0.1495(5) 0.7179(5) -0.4253(6) 0.050(3) Uani 1 1 d .
H68 H -0.1541 0.7339 -0.4609 0.060 Uiso 1 1 calc R
C69 C -0.1884(5) 0.7019(5) -0.4083(6) 0.047(3) Uani 1 1 d .
H69 H -0.2193 0.7078 -0.4321 0.057 Uiso 1 1 calc R
C70 C -0.1800(4) 0.6771(4) -0.3553(4) 0.029(2) Uani 1 1 d .
C71 C -0.2180(4) 0.6544(4) -0.3362(5) 0.030(2) Uani 1 1 d .
C72 C -0.2666(5) 0.6557(5) -0.3700(6) 0.050(3) Uani 1 1 d .
H72 H -0.2759 0.6715 -0.4061 0.060 Uiso 1 1 calc R
C73 C -0.3001(4) 0.6335(5) -0.3492(6) 0.052(4) Uani 1 1 d .
H73 H -0.3323 0.6347 -0.3704 0.062 Uiso 1 1 calc R
C74 C -0.2850(4) 0.6101(4) -0.2973(5) 0.040(3) Uani 1 1 d .
H74 H -0.3067 0.5943 -0.2824 0.048 Uiso 1 1 calc R
C75 C -0.2375(4) 0.6095(4) -0.2666(5) 0.030(2) Uani 1 1 d .
H75 H -0.2277 0.5926 -0.2312 0.037 Uiso 1 1 calc R
C76 C -0.1265(4) 0.5759(5) -0.1268(5) 0.038(3) Uani 1 1 d .
H76 H -0.1252 0.6084 -0.1126 0.045 Uiso 1 1 calc R
C77 C -0.1247(4) 0.5357(5) -0.0888(6) 0.049(3) Uani 1 1 d .
H77 H -0.1219 0.5414 -0.0498 0.058 Uiso 1 1 calc R
C78 C -0.1272(4) 0.4883(5) -0.1099(6) 0.049(3) Uani 1 1 d .
H78 H -0.1270 0.4612 -0.0855 0.059 Uiso 1 1 calc R
C79 C -0.1301(4) 0.4801(5) -0.1666(6) 0.040(3) Uani 1 1 d .
H79 H -0.1307 0.4475 -0.1807 0.048 Uiso 1 1 calc R
C80 C -0.1320(4) 0.5211(4) -0.2032(5) 0.036(3) Uani 1 1 d .
C81 C -0.1370(4) 0.5152(4) -0.2648(5) 0.036(3) Uani 1 1 d .
C82 C -0.1453(5) 0.4695(4) -0.2954(6) 0.050(3) Uani 1 1 d .
H82 H -0.1460 0.4398 -0.2755 0.060 Uiso 1 1 calc R
C83 C -0.1522(5) 0.4683(5) -0.3528(6) 0.057(4) Uani 1 1 d .
H83 H -0.1593 0.4382 -0.3730 0.068 Uiso 1 1 calc R
C84 C -0.1487(5) 0.5122(5) -0.3820(6) 0.056(4) Uani 1 1 d .
H84 H -0.1523 0.5118 -0.4217 0.067 Uiso 1 1 calc R
C85 C -0.1397(5) 0.5558(4) -0.3511(5) 0.043(3) Uani 1 1 d .
H85 H -0.1378 0.5855 -0.3705 0.052 Uiso 1 1 calc R
C86 C -0.1558(4) 0.7067(4) -0.1694(5) 0.038(3) Uani 1 1 d .
H86 H -0.1870 0.7025 -0.1932 0.046 Uiso 1 1 calc R
C87 C -0.1469(5) 0.7359(5) -0.1204(7) 0.057(4) Uani 1 1 d .
H87 H -0.1717 0.7503 -0.1100 0.068 Uiso 1 1 calc R
C88 C -0.1012(5) 0.7434(6) -0.0876(7) 0.070(5) Uani 1 1 d .
H88 H -0.0947 0.7634 -0.0545 0.084 Uiso 1 1 calc R
C89 C -0.0647(5) 0.7223(5) -0.1018(7) 0.063(4) Uani 1 1 d .
H89 H -0.0334 0.7283 -0.0791 0.076 Uiso 1 1 calc R
C90 C -0.0747(4) 0.6919(4) -0.1504(5) 0.034(3) Uani 1 1 d .
C91 C -0.0379(4) 0.6647(4) -0.1676(5) 0.031(2) Uani 1 1 d .
C92 C 0.0099(4) 0.6752(4) -0.1446(5) 0.041(3) Uani 1 1 d .
H92 H 0.0206 0.7001 -0.1165 0.050 Uiso 1 1 calc R
C93 C 0.0414(4) 0.6477(4) -0.1643(5) 0.037(3) Uani 1 1 d .
H93 H 0.0739 0.6537 -0.1495 0.044 Uiso 1 1 calc R
C94 C 0.0249(4) 0.6124(4) -0.2046(5) 0.037(3) Uani 1 1 d .
H94 H 0.0462 0.5936 -0.2173 0.045 Uiso 1 1 calc R
C95 C -0.0219(4) 0.6035(4) -0.2274(5) 0.033(3) Uani 1 1 d .
H95 H -0.0324 0.5785 -0.2553 0.039 Uiso 1 1 calc R
C96 C -0.5156(5) 0.8271(7) -0.0167(7) 0.076(5) Uani 1 1 d .
H96 H -0.5265 0.8483 -0.0487 0.091 Uiso 1 1 calc R
C97 C -0.4678(5) 0.8155(8) 0.0054(7) 0.078(6) Uani 1 1 d .
H97 H -0.4464 0.8296 -0.0114 0.093 Uiso 1 1 calc R
C98 C -0.4520(5) 0.7839(8) 0.0510(7) 0.083(6) Uani 1 1 d .
H98 H -0.4196 0.7773 0.0663 0.100 Uiso 1 1 calc R
C99 C -0.4822(5) 0.7620(7) 0.0746(7) 0.076(5) Uani 1 1 d D
H99 H -0.4722 0.7379 0.1038 0.091 Uiso 1 1 calc R
C100 C -0.5302(5) 0.7772(8) 0.0528(8) 0.086(6) Uani 1 1 d D
C101 C -0.5667(6) 0.7608(7) 0.0793(8) 0.134(11) Uani 1 1 d D
C102 C -0.5565(12) 0.7316(9) 0.1264(13) 0.178(12) Uani 1 1 d DU
H102 H -0.5254 0.7208 0.1431 0.213 Uiso 1 1 calc R
C103 C -0.5928(14) 0.7157(12) 0.1528(17) 0.218(16) Uani 1 1 d DU
H103 H -0.5864 0.6981 0.1876 0.262 Uiso 1 1 calc R
C104 C -0.6381(11) 0.7308(11) 0.1186(13) 0.151(10) Uani 1 1 d U
H104 H -0.6638 0.7236 0.1317 0.181 Uiso 1 1 calc R
C105 C -0.6464(5) 0.7553(10) 0.0673(8) 0.128(10) Uani 1 1 d .
H105 H -0.6777 0.7616 0.0451 0.154 Uiso 1 1 calc R
C106 C -0.6123(11) 0.8837(15) 0.0789(12) 0.204(18) Uani 1 1 d U
H106 H -0.6080 0.8565 0.1041 0.245 Uiso 1 1 calc R
C107 C -0.6160(13) 0.9370(15) 0.0974(18) 0.194(15) Uani 1 1 d U
H107 H -0.6159 0.9416 0.1357 0.233 Uiso 1 1 calc R
C108 C -0.6196(13) 0.9807(15) 0.0634(16) 0.207(18) Uani 1 1 d .
H108 H -0.6235 1.0121 0.0780 0.249 Uiso 1 1 calc R
C109 C -0.6161(7) 0.9235(16) -0.0104(11) 0.143(13) Uani 1 1 d .
C110 C -0.6174(9) 0.9757(17) 0.0132(16) 0.203(19) Uani 1 1 d .
H110 H -0.6166 1.0037 -0.0096 0.243 Uiso 1 1 calc R
C111 C -0.6162(6) 0.9140(13) -0.0723(10) 0.111(8) Uani 1 1 d .
C112 C -0.6138(7) 0.9519(13) -0.1111(15) 0.143(11) Uani 1 1 d .
H112 H -0.6116 0.9854 -0.0997 0.171 Uiso 1 1 calc R
C113 C -0.6149(11) 0.9388(19) -0.1667(17) 0.17(2) Uani 1 1 d .
H113 H -0.6140 0.9632 -0.1939 0.209 Uiso 1 1 calc R
C114 C -0.6171(12) 0.8914(16) -0.1801(19) 0.168(18) Uani 1 1 d .
H114 H -0.6166 0.8828 -0.2173 0.201 Uiso 1 1 calc R
C115 C -0.6202(6) 0.8532(13) -0.1436(10) 0.131(11) Uani 1 1 d .
H115 H -0.6233 0.8203 -0.1568 0.157 Uiso 1 1 calc R
C116 C -0.5893(6) 0.7254(7) -0.0844(7) 0.076(5) Uani 1 1 d .
H116 H -0.5584 0.7347 -0.0639 0.091 Uiso 1 1 calc R
C117 C -0.5962(5) 0.6842(7) -0.1217(8) 0.082(5) Uani 1 1 d .
H117 H -0.5704 0.6663 -0.1256 0.098 Uiso 1 1 calc R
C118 C -0.6425(6) 0.6703(8) -0.1529(7) 0.087(6) Uani 1 1 d .
H118 H -0.6491 0.6432 -0.1785 0.104 Uiso 1 1 calc R
C119 C -0.6791(5) 0.7002(7) -0.1432(7) 0.076(5) Uani 1 1 d .
H119 H -0.7107 0.6922 -0.1625 0.091 Uiso 1 1 calc R
C120 C -0.6691(5) 0.7399(7) -0.1068(6) 0.066(4) Uani 1 1 d .
C121 C -0.7063(4) 0.7727(6) -0.0966(6) 0.052(4) Uani 1 1 d .
C122 C -0.7529(5) 0.7705(7) -0.1273(7) 0.073(5) Uani 1 1 d .
H122 H -0.7631 0.7471 -0.1571 0.087 Uiso 1 1 calc R
C123 C -0.7859(6) 0.8020(9) -0.1159(7) 0.090(6) Uani 1 1 d .
H123 H -0.8181 0.7998 -0.1365 0.108 Uiso 1 1 calc R
C124 C -0.7680(6) 0.8377(8) -0.0713(8) 0.087(6) Uani 1 1 d .
H124 H -0.7885 0.8594 -0.0607 0.104 Uiso 1 1 calc R
C125 C -0.7218(7) 0.8398(7) -0.0449(8) 0.081(5) Uani 1 1 d D
H125 H -0.7103 0.8648 -0.0172 0.098 Uiso 1 1 calc R
C126 C -0.4979(8) 0.9957(12) -0.0279(10) 0.126(10) Uani 1 1 d .
C127 C -0.4890(7) 0.9497(8) -0.0453(14) 0.113(9) Uani 1 1 d .
C128 C -0.4881(11) 0.9383(16) -0.1047(17) 0.187(16) Uani 1 1 d .
C129 C -0.4947(12) 0.9844(15) -0.146(2) 0.198(16) Uani 1 1 d .
C130 C -0.5075(14) 1.0330(15) -0.1316(18) 0.206(18) Uani 1 1 d .
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
O1 Mo1 O39 72.8(3) . .
O2 Mo1 O1 80.3(3) . .
O2 Mo1 O39 81.9(3) . .
O11 Mo1 O1 91.2(3) . .
O11 Mo1 O2 155.3(3) . .
O11 Mo1 O39 73.4(3) . .
O12 Mo1 O1 156.6(3) . .
O12 Mo1 O2 86.7(3) . .
O12 Mo1 O11 92.6(3) . .
O12 Mo1 O39 86.2(3) . .
O22 Mo1 O1 98.8(3) . .
O22 Mo1 O2 102.7(3) . .
O22 Mo1 O11 101.5(3) . .
O22 Mo1 O12 103.0(3) . .
O22 Mo1 O39 169.8(3) . .
O1 Mo2 O39 72.2(3) . .
O4 Mo2 O1 79.7(3) . .
O4 Mo2 O39 83.0(3) . .
O9 Mo2 O1 155.0(3) . .
O9 Mo2 O4 87.9(3) . .
O9 Mo2 O10 93.2(3) . .
O9 Mo2 O39 84.8(3) . .
O10 Mo2 O1 89.5(3) . .
O10 Mo2 O4 155.8(3) . .
O10 Mo2 O39 73.0(3) . .
O25 Mo2 O1 99.9(3) . .
O25 Mo2 O4 101.7(3) . .
O25 Mo2 O9 103.9(3) . .
O25 Mo2 O10 101.6(3) . .
O25 Mo2 O39 170.1(3) . .
O3 Mo3 O38 72.6(3) . .
O4 Mo3 O3 79.8(3) . .
O4 Mo3 O38 82.8(3) . .
O7 Mo3 O3 89.7(4) . .
O7 Mo3 O4 156.6(3) . .
O7 Mo3 O38 74.1(3) . .
O8 Mo3 O3 155.9(3) . .
O8 Mo3 O4 87.7(3) . .
O8 Mo3 O7 93.9(4) . .
O8 Mo3 O38 85.5(3) . .
O24 Mo3 O3 99.3(4) . .
O24 Mo3 O4 101.1(4) . .
O24 Mo3 O7 101.2(4) . .
O24 Mo3 O8 103.3(4) . .
O24 Mo3 O38 170.4(4) . .
O2 Mo4 O3 80.8(3) . .
O2 Mo4 O38 82.1(3) . .
O3 Mo4 O38 72.3(3) . .
O5 Mo4 O2 86.2(3) . .
O5 Mo4 O3 154.3(3) . .
O5 Mo4 O6 93.6(3) . .
O5 Mo4 O38 84.1(3) . .
O6 Mo4 O2 155.7(3) . .
O6 Mo4 O3 89.4(3) . .
O6 Mo4 O38 73.7(3) . .
O23 Mo4 O2 101.3(4) . .
O23 Mo4 O3 100.8(4) . .
O23 Mo4 O5 103.4(4) . .
O23 Mo4 O6 102.4(4) . .
O23 Mo4 O38 171.8(3) . .
O10 Mo5 O11 84.7(3) . .
O10 Mo5 O39 72.2(3) . .
O11 Mo5 O39 72.6(3) . .
O17 Mo5 O10 90.8(3) . .
O17 Mo5 O11 157.5(3) . .
O17 Mo5 O39 85.0(3) . .
O26 Mo5 O10 100.9(3) . .
O26 Mo5 O11 99.7(3) . .
O26 Mo5 O17 102.8(3) . .
O26 Mo5 O34 103.0(3) . .
O26 Mo5 O39 169.8(3) . .
O34 Mo5 O10 156.1(3) . .
O34 Mo5 O11 90.4(3) . .
O34 Mo5 O17 84.8(3) . .
O34 Mo5 O39 83.9(3) . .
O8 Mo6 O9 84.0(3) . .
O8 Mo6 O15 90.3(4) . .
O8 Mo6 O16 156.9(3) . .
O8 Mo6 O40 84.0(3) . .
O9 Mo6 O40 83.5(3) . .
O15 Mo6 O9 155.8(3) . .
O15 Mo6 O16 85.0(4) . .
O15 Mo6 O40 72.4(3) . .
O16 Mo6 O9 91.1(3) . .
O16 Mo6 O40 73.0(3) . .
O29 Mo6 O8 105.3(4) . .
O29 Mo6 O9 102.2(4) . .
O29 Mo6 O15 102.0(4) . .
O29 Mo6 O16 97.8(4) . .
O29 Mo6 O40 169.4(4) . .
O6 Mo7 O14 155.0(3) . .
O6 Mo7 O38 72.4(3) . .
O7 Mo7 O6 84.8(4) . .
O7 Mo7 O14 90.1(4) . .
O7 Mo7 O38 72.5(3) . .
O13 Mo7 O6 90.6(4) . .
O13 Mo7 O7 155.1(3) . .
O13 Mo7 O14 83.9(4) . .
O13 Mo7 O38 82.8(3) . .
O14 Mo7 O38 82.6(3) . .
O28 Mo7 O6 100.9(4) . .
O28 Mo7 O7 101.1(4) . .
O28 Mo7 O13 103.8(4) . .
O28 Mo7 O14 104.1(4) . .
O28 Mo7 O38 170.9(4) . .
O5 Mo8 O12 85.1(3) . .
O5 Mo8 O35 154.0(3) . .
O5 Mo8 O36 90.4(3) . .
O5 Mo8 O37 82.6(3) . .
O12 Mo8 O35 90.0(3) . .
O12 Mo8 O36 156.0(3) . .
O12 Mo8 O37 85.2(3) . .
O27 Mo8 O5 104.3(4) . .
O27 Mo8 O12 102.5(3) . .
O27 Mo8 O35 101.6(3) . .
O27 Mo8 O36 101.5(3) . .
O27 Mo8 O37 170.0(3) . .
O35 Mo8 O37 71.6(3) . .
O36 Mo8 O35 83.8(3) . .
O36 Mo8 O37 70.8(3) . .
O16 Mo9 O17 91.8(3) . .
O16 Mo9 O18 156.2(3) . .
O16 Mo9 O21 91.2(3) . .
O16 Mo9 O40 73.1(3) . .
O17 Mo9 O18 86.8(3) . .
O17 Mo9 O21 155.6(3) . .
O17 Mo9 O40 85.0(3) . .
O18 Mo9 O21 80.8(3) . .
O18 Mo9 O40 83.1(3) . .
O21 Mo9 O40 72.8(3) . .
O30 Mo9 O16 102.5(4) . .
O30 Mo9 O17 102.6(4) . .
O30 Mo9 O18 101.0(4) . .
O30 Mo9 O21 100.4(4) . .
O30 Mo9 O40 171.6(3) . .
O14 Mo10 O15 94.6(4) . .
O14 Mo10 O20 86.6(4) . .
O14 Mo10 O21 154.9(3) . .
O14 Mo10 O40 85.3(3) . .
O15 Mo10 O20 154.6(3) . .
O15 Mo10 O21 89.4(4) . .
O15 Mo10 O40 72.7(3) . .
O20 Mo10 O21 79.6(3) . .
O20 Mo10 O40 82.1(3) . .
O21 Mo10 O40 72.3(3) . .
O33 Mo10 O14 103.3(4) . .
O33 Mo10 O15 102.8(4) . .
O33 Mo10 O20 101.7(4) . .
O33 Mo10 O21 99.9(4) . .
O33 Mo10 O40 170.8(4) . .
O18 Mo11 O19 80.5(3) . .
O18 Mo11 O37 83.7(3) . .
O19 Mo11 O37 72.5(3) . .
O31 Mo11 O18 100.9(4) . .
O31 Mo11 O19 100.0(4) . .
O31 Mo11 O34 103.5(3) . .
O31 Mo11 O35 101.2(4) . .
O31 Mo11 O37 170.5(3) . .
O34 Mo11 O18 85.9(3) . .
O34 Mo11 O19 154.8(3) . .
O34 Mo11 O37 85.0(3) . .
O35 Mo11 O18 157.5(3) . .
O35 Mo11 O19 92.0(3) . .
O35 Mo11 O34 92.5(3) . .
O35 Mo11 O37 73.8(3) . .
O13 Mo12 O19 155.4(3) . .
O13 Mo12 O20 86.6(4) . .
O13 Mo12 O37 85.6(3) . .
O19 Mo12 O37 72.7(3) . .
O20 Mo12 O19 79.3(3) . .
O20 Mo12 O37 82.5(3) . .
O32 Mo12 O13 102.6(4) . .
O32 Mo12 O19 100.0(4) . .
O32 Mo12 O20 102.2(4) . .
O32 Mo12 O36 102.0(4) . .
O32 Mo12 O37 170.7(3) . .
O36 Mo12 O13 94.9(4) . .
O36 Mo12 O19 89.6(3) . .
O36 Mo12 O20 154.8(3) . .
O36 Mo12 O37 72.6(3) . .
O43 Mo13 O44 80.3(3) . .
O43 Mo13 O79 82.0(3) . .
O44 Mo13 O79 72.3(3) . .
O48 Mo13 O43 101.1(3) . .
O48 Mo13 O44 99.5(4) . .
O48 Mo13 O49 102.4(4) . .
O48 Mo13 O56 103.3(4) . .
O48 Mo13 O79 170.8(3) . .
O49 Mo13 O43 155.7(3) . .
O49 Mo13 O44 89.7(3) . .
O49 Mo13 O79 73.8(3) . .
O56 Mo13 O43 86.2(3) . .
O56 Mo13 O44 155.4(3) . .
O56 Mo13 O49 94.5(3) . .
O56 Mo13 O79 85.5(3) . .
O41 Mo14 O44 80.4(3) . .
O41 Mo14 O79 81.4(3) . .
O44 Mo14 O79 72.3(3) . .
O45 Mo14 O41 101.1(3) . .
O45 Mo14 O44 99.6(4) . .
O45 Mo14 O50 102.3(4) . .
O45 Mo14 O51 103.1(4) . .
O45 Mo14 O79 171.2(3) . .
O50 Mo14 O41 155.9(3) . .
O50 Mo14 O44 90.1(3) . .
O50 Mo14 O79 74.6(3) . .
O51 Mo14 O41 86.0(3) . .
O51 Mo14 O44 155.4(3) . .
O51 Mo14 O50 94.2(3) . .
O51 Mo14 O79 85.5(3) . .
O41 Mo15 O42 80.2(3) . .
O41 Mo15 O78 82.0(3) . .
O42 Mo15 O78 72.0(2) . .
O46 Mo15 O41 101.0(3) . .
O46 Mo15 O42 99.6(3) . .
O46 Mo15 O52 102.3(3) . .
O46 Mo15 O53 101.6(3) . .
O46 Mo15 O78 170.6(3) . .
O52 Mo15 O41 86.6(3) . .
O52 Mo15 O42 156.3(3) . .
O52 Mo15 O78 86.7(3) . .
O53 Mo15 O41 156.2(3) . .
O53 Mo15 O42 88.8(3) . .
O53 Mo15 O52 95.7(3) . .
O53 Mo15 O78 74.6(3) . .
O42 Mo16 O78 72.5(3) . .
O43 Mo16 O42 81.0(3) . .
O43 Mo16 O78 81.6(3) . .
O47 Mo16 O42 99.4(3) . .
O47 Mo16 O43 101.9(3) . .
O47 Mo16 O54 101.4(3) . .
O47 Mo16 O55 104.3(4) . .
O47 Mo16 O78 170.8(3) . .
O54 Mo16 O42 89.9(3) . .
O54 Mo16 O43 156.1(3) . .
O54 Mo16 O78 74.6(3) . .
O55 Mo16 O42 154.7(3) . .
O55 Mo16 O43 85.6(3) . .
O55 Mo16 O54 93.9(3) . .
O55 Mo16 O78 84.4(3) . .
O49 Mo17 O50 83.0(3) . .
O49 Mo17 O79 71.6(3) . .
O50 Mo17 O79 72.3(3) . .
O57 Mo17 O49 101.5(4) . .
O57 Mo17 O50 102.3(4) . .
O57 Mo17 O58 102.9(4) . .
O57 Mo17 O68 102.5(4) . .
O57 Mo17 O79 171.4(3) . .
O58 Mo17 O49 155.6(3) . .
O58 Mo17 O50 91.2(3) . .
O58 Mo17 O68 86.5(3) . .
O58 Mo17 O79 84.1(3) . .
O68 Mo17 O49 89.0(3) . .
O68 Mo17 O50 155.0(3) . .
O68 Mo17 O79 82.8(3) . .
O51 Mo18 O52 85.5(3) . .
O51 Mo18 O59 91.0(3) . .
O51 Mo18 O61 155.6(3) . .
O51 Mo18 O80 84.0(3) . .
O52 Mo18 O61 87.0(3) . .
O52 Mo18 O80 82.8(3) . .
O59 Mo18 O52 155.3(3) . .
O59 Mo18 O61 86.2(3) . .
O59 Mo18 O80 72.5(3) . .
O60 Mo18 O51 102.4(4) . .
O60 Mo18 O52 104.9(3) . .
O60 Mo18 O59 99.7(3) . .
O60 Mo18 O61 102.0(3) . .
O60 Mo18 O80 170.2(3) . .
O61 Mo18 O80 72.0(3) . .
O53 Mo19 O78 71.4(2) . .
O54 Mo19 O53 83.1(3) . .
O54 Mo19 O78 72.3(3) . .
O62 Mo19 O53 88.4(3) . .
O62 Mo19 O54 154.5(3) . .
O62 Mo19 O78 82.2(3) . .
O63 Mo19 O53 101.2(3) . .
O63 Mo19 O54 101.9(3) . .
O63 Mo19 O62 103.3(3) . .
O63 Mo19 O64 103.7(3) . .
O63 Mo19 O78 170.8(3) . .
O64 Mo19 O53 155.2(3) . .
O64 Mo19 O54 90.9(3) . .
O64 Mo19 O62 86.8(3) . .
O64 Mo19 O78 83.8(3) . .
O55 Mo20 O56 85.4(3) . .
O55 Mo20 O65 90.0(3) . .
O55 Mo20 O67 155.8(3) . .
O55 Mo20 O77 83.2(3) . .
O56 Mo20 O67 89.1(3) . .
O56 Mo20 O77 82.7(3) . .
O65 Mo20 O56 156.1(3) . .
O65 Mo20 O67 85.5(3) . .
O65 Mo20 O77 73.5(3) . .
O66 Mo20 O55 103.1(3) . .
O66 Mo20 O56 103.0(3) . .
O66 Mo20 O65 100.9(3) . .
O66 Mo20 O67 101.0(3) . .
O66 Mo20 O77 171.7(3) . .
O67 Mo20 O77 72.7(2) . .
O58 Mo21 Co4 125.5(2) . .
O58 Mo21 O69 85.2(3) . .
O58 Mo21 O71 156.2(3) . .
O58 Mo21 O80 85.3(3) . .
O59 Mo21 Co4 132.6(2) . .
O59 Mo21 O58 91.4(3) . .
O59 Mo21 O69 154.1(3) . .
O59 Mo21 O71 90.1(3) . .
O59 Mo21 O80 73.7(3) . .
O69 Mo21 Co4 40.7(2) . .
O69 Mo21 O71 83.1(3) . .
O69 Mo21 O80 80.4(2) . .
O70 Mo21 Co4 97.9(3) . .
O70 Mo21 O58 102.7(3) . .
O70 Mo21 O59 101.9(3) . .
O70 Mo21 O69 103.8(3) . .
O70 Mo21 O71 100.3(3) . .
O70 Mo21 O80 171.2(3) . .
O71 Mo21 Co4 43.8(2) . .
O71 Mo21 O80 72.4(2) . .
O80 Mo21 Co4 80.28(16) . .
O67 Mo22 O68 93.1(3) . .
O67 Mo22 O69 156.5(3) . .
O67 Mo22 O75 88.8(3) . .
O67 Mo22 O77 74.6(3) . .
O68 Mo22 O69 85.9(3) . .
O68 Mo22 O75 157.4(3) . .
O68 Mo22 O77 85.9(3) . .
O69 Mo22 O75 83.5(3) . .
O69 Mo22 O77 81.9(3) . .
O75 Mo22 O77 72.9(2) . .
O76 Mo22 O67 101.4(3) . .
O76 Mo22 O68 101.4(3) . .
O76 Mo22 O69 101.8(3) . .
O76 Mo22 O75 100.3(3) . .
O76 Mo22 O77 172.0(3) . .
O64 Mo23 O73 84.6(3) . .
O64 Mo23 O75 156.0(3) . .
O64 Mo23 O77 85.2(3) . .
O65 Mo23 O64 91.5(3) . .
O65 Mo23 O73 154.0(3) . .
O65 Mo23 O75 90.2(3) . .
O65 Mo23 O77 73.9(3) . .
O73 Mo23 O75 83.5(3) . .
O73 Mo23 O77 80.2(3) . .
O74 Mo23 O64 101.6(3) . .
O74 Mo23 O65 101.9(3) . .
O74 Mo23 O73 104.1(3) . .
O74 Mo23 O75 101.5(3) . .
O74 Mo23 O77 172.2(3) . .
O75 Mo23 O77 72.3(2) . .
O61 Mo24 O62 92.8(3) . .
O61 Mo24 O71 90.4(3) . .
O61 Mo24 O73 155.7(3) . .
O61 Mo24 O80 74.3(3) . .
O62 Mo24 O71 157.9(3) . .
O62 Mo24 O73 84.8(3) . .
O62 Mo24 O80 86.3(3) . .
O71 Mo24 O80 73.5(2) . .
O72 Mo24 O61 102.3(3) . .
O72 Mo24 O62 101.4(3) . .
O72 Mo24 O71 99.3(3) . .
O72 Mo24 O73 101.9(3) . .
O72 Mo24 O80 171.9(3) . .
O73 Mo24 O71 83.4(3) . .
O73 Mo24 O80 81.4(3) . .
O1 Co1 O3 129.8(3) . .
O2 Co1 O1 73.9(3) . .
O2 Co1 O3 74.4(3) . .
O2 Co1 O4 98.7(3) . .
O2 Co1 N1 91.1(3) . .
O2 Co1 N2 168.9(4) . .
O4 Co1 O1 73.9(3) . .
O4 Co1 O3 73.7(3) . .
O4 Co1 N1 170.0(3) . .
O4 Co1 N2 92.4(4) . .
N1 Co1 O1 107.4(3) . .
N1 Co1 O3 111.2(3) . .
N2 Co1 O1 109.5(3) . .
N2 Co1 O3 109.1(3) . .
N2 Co1 N1 77.8(4) . .
O18 Co2 O19 74.2(3) . .
O18 Co2 O20 98.3(3) . .
O18 Co2 O21 73.9(3) . .
O18 Co2 N3 91.1(4) . .
O20 Co2 O19 72.6(3) . .
O20 Co2 O21 73.7(3) . .
O21 Co2 O19 128.9(3) . .
N3 Co2 O19 109.4(4) . .
N3 Co2 O20 170.6(4) . .
N3 Co2 O21 110.1(4) . .
N4 Co2 O18 168.6(4) . .
N4 Co2 O19 108.8(4) . .
N4 Co2 O20 93.1(4) . .
N4 Co2 O21 110.3(4) . .
N4 Co2 N3 77.5(5) . .
O41 Co3 O42 75.4(3) . .
O41 Co3 O43 100.0(3) . .
O41 Co3 O44 75.2(3) . .
O41 Co3 N5 169.4(3) . .
O41 Co3 N6 89.9(3) . .
O43 Co3 O42 74.2(3) . .
O43 Co3 O44 75.3(3) . .
O43 Co3 N5 90.4(3) . .
O43 Co3 N6 169.5(3) . .
O44 Co3 O42 132.6(3) . .
N5 Co3 O42 106.1(3) . .
N5 Co3 O44 109.5(3) . .
N6 Co3 O42 105.3(3) . .
N6 Co3 O44 111.0(3) . .
N6 Co3 N5 79.6(4) . .
O69 Co4 Mo21 37.4(2) . .
O69 Co4 O71 75.7(3) . .
O69 Co4 O73 97.9(3) . .
O69 Co4 O75 74.9(3) . .
O69 Co4 N7A 170.6(5) . 3_364
O69 Co4 C34A 170.6(5) . 3_364
O71 Co4 Mo21 39.47(19) . .
O71 Co4 O75 133.2(3) . .
O71 Co4 N7A 113.7(4) . 3_364
O71 Co4 C34A 113.7(4) . 3_364
O73 Co4 Mo21 92.8(2) . .
O73 Co4 O71 74.9(3) . .
O73 Co4 O75 74.1(3) . .
O73 Co4 N7A 85.5(5) . 3_364
O73 Co4 C34A 85.5(5) . 3_364
O75 Co4 Mo21 109.0(2) . .
O75 Co4 N7A 97.8(4) . 3_364
O75 Co4 C34A 97.8(4) . 3_364
N7A Co4 Mo21 151.6(4) 3_364 .
N7 Co4 Mo21 100.4(4) . .
N7 Co4 O69 94.0(5) . .
N7 Co4 O71 114.3(4) . .
N7 Co4 O73 166.7(4) . .
N7 Co4 O75 103.3(4) . .
N7 Co4 N7A 81.9(6) . 3_364
N7 Co4 C34A 81.9(6) . 3_364
C34A Co4 Mo21 151.6(4) 3_364 .
C34A Co4 N7A 0.0(4) 3_364 3_364
N8 Co5 N9 78.0(3) . .
N8 Co5 N10 94.4(3) . .
N8 Co5 N11 169.7(3) . .
N8 Co5 N12 96.2(4) . .
N8 Co5 N13 91.8(4) . .
N9 Co5 N10 91.1(3) . .
N9 Co5 N11 96.0(3) . .
N9 Co5 N13 96.5(3) . .
N11 Co5 N10 77.2(3) . .
N12 Co5 N9 171.8(4) . .
N12 Co5 N10 95.1(3) . .
N12 Co5 N11 90.6(4) . .
N12 Co5 N13 77.7(4) . .
N13 Co5 N10 171.0(4) . .
N13 Co5 N11 97.2(4) . .
N14 Co6 N15 76.3(3) . .
N14 Co6 N17 91.2(3) . .
N14 Co6 N19 95.9(3) . .
N15 Co6 N17 87.3(3) . .
N15 Co6 N19 170.7(4) . .
N16 Co6 N14 167.9(3) . .
N16 Co6 N15 98.6(3) . .
N16 Co6 N17 77.5(3) . .
N16 Co6 N19 90.1(3) . .
N18 Co6 N14 98.2(3) . .
N18 Co6 N15 98.5(3) . .
N18 Co6 N16 93.4(3) . .
N18 Co6 N17 169.9(4) . .
N18 Co6 N19 77.4(3) . .
N19 Co6 N17 98.1(3) . .
N20 Co7 N22 90.4(7) . .
N20 Co7 N24 93.3(5) . .
N21 Co7 N20 79.5(5) . .
N21 Co7 N22 92.9(8) . .
N21 Co7 N24 92.2(6) . .
N21 Co7 N25 95.0(5) . .
N22 Co7 N24 174.1(8) . .
N23 Co7 N20 95.9(6) . .
N23 Co7 N21 172.4(7) . .
N23 Co7 N22 80.9(9) . .
N23 Co7 N24 94.2(7) . .
N23 Co7 N25 90.2(5) . .
N25 Co7 N20 171.1(6) . .
N25 Co7 N22 96.9(7) . .
N25 Co7 N24 79.8(5) . .
O37 P1 O39 108.6(4) . .
O37 P1 O40 110.5(4) . .
O38 P1 O37 109.0(4) . .
O38 P1 O39 110.3(4) . .
O38 P1 O40 108.9(4) . .
O39 P1 O40 109.5(4) . .
O77 P2 O78 107.9(4) . .
O77 P2 O79 109.2(4) . .
O77 P2 O80 110.8(4) . .
O78 P2 O80 109.3(4) . .
O79 P2 O78 111.1(4) . .
O79 P2 O80 108.5(4) . .
Mo1 O1 Mo2 122.1(3) . .
Mo1 O1 Co1 99.6(3) . .
Mo2 O1 Co1 99.7(3) . .
Mo1 O2 Mo4 147.9(4) . .
Mo1 O2 Co1 103.9(3) . .
Mo4 O2 Co1 103.9(3) . .
Mo3 O3 Co1 100.2(3) . .
Mo4 O3 Mo3 122.3(4) . .
Mo4 O3 Co1 98.5(3) . .
Mo2 O4 Mo3 145.0(4) . .
Mo2 O4 Co1 105.0(3) . .
Mo3 O4 Co1 104.6(3) . .
Mo4 O5 Mo8 154.1(4) . .
Mo4 O6 Mo7 126.4(4) . .
Mo3 O7 Mo7 125.7(4) . .
Mo3 O8 Mo6 152.1(4) . .
Mo2 O9 Mo6 153.8(4) . .
Mo2 O10 Mo5 126.5(4) . .
Mo1 O11 Mo5 125.5(4) . .
Mo1 O12 Mo8 150.9(4) . .
Mo12 O13 Mo7 153.8(5) . .
Mo10 O14 Mo7 153.8(5) . .
Mo10 O15 Mo6 126.5(4) . .
Mo9 O16 Mo6 126.1(4) . .
Mo9 O17 Mo5 151.1(4) . .
Mo9 O18 Mo11 147.6(4) . .
Mo9 O18 Co2 103.2(3) . .
Mo11 O18 Co2 103.4(3) . .
Mo11 O19 Co2 99.8(3) . .
Mo12 O19 Mo11 121.6(4) . .
Mo12 O19 Co2 101.6(3) . .
Mo10 O20 Mo12 147.0(5) . .
Mo10 O20 Co2 104.3(4) . .
Mo12 O20 Co2 104.4(4) . .
Mo9 O21 Mo10 121.9(4) . .
Mo9 O21 Co2 100.1(3) . .
Mo10 O21 Co2 100.3(3) . .
Mo11 O34 Mo5 153.2(4) . .
Mo11 O35 Mo8 126.3(4) . .
Mo12 O36 Mo8 128.2(4) . .
Mo11 O37 Mo8 88.3(2) . .
Mo12 O37 Mo8 88.3(2) . .
Mo12 O37 Mo11 91.3(2) . .
P1 O37 Mo8 126.7(4) . .
P1 O37 Mo11 125.5(4) . .
P1 O37 Mo12 125.1(4) . .
Mo3 O38 Mo4 91.2(3) . .
Mo3 O38 Mo7 87.7(2) . .
Mo4 O38 Mo7 87.4(2) . .
P1 O38 Mo3 125.6(4) . .
P1 O38 Mo4 125.5(4) . .
P1 O38 Mo7 127.3(4) . .
Mo2 O39 Mo1 91.2(2) . .
Mo5 O39 Mo1 88.4(2) . .
Mo5 O39 Mo2 88.1(2) . .
P1 O39 Mo1 126.2(4) . .
P1 O39 Mo2 124.9(4) . .
P1 O39 Mo5 126.3(4) . .
Mo6 O40 Mo9 87.7(3) . .
Mo6 O40 Mo10 88.3(2) . .
Mo10 O40 Mo9 91.3(3) . .
P1 O40 Mo6 127.0(4) . .
P1 O40 Mo9 125.5(4) . .
P1 O40 Mo10 125.1(4) . .
Mo14 O41 Mo15 147.9(4) . .
Mo14 O41 Co3 103.2(3) . .
Mo15 O41 Co3 104.2(3) . .
Mo15 O42 Co3 98.6(3) . .
Mo16 O42 Mo15 121.8(3) . .
Mo16 O42 Co3 99.3(3) . .
Mo13 O43 Co3 103.0(3) . .
Mo16 O43 Mo13 148.4(4) . .
Mo16 O43 Co3 103.7(3) . .
Mo13 O44 Co3 99.8(3) . .
Mo14 O44 Mo13 121.8(4) . .
Mo14 O44 Co3 99.3(3) . .
Mo13 O49 Mo17 126.4(4) . .
Mo14 O50 Mo17 125.5(4) . .
Mo14 O51 Mo18 152.9(4) . .
Mo15 O52 Mo18 151.7(4) . .
Mo15 O53 Mo19 125.9(4) . .
Mo16 O54 Mo19 125.6(4) . .
Mo16 O55 Mo20 153.5(4) . .
Mo13 O56 Mo20 152.6(4) . .
Mo21 O58 Mo17 151.1(4) . .
Mo21 O59 Mo18 126.2(4) . .
Mo24 O61 Mo18 125.0(4) . .
Mo24 O62 Mo19 151.5(4) . .
Mo19 O64 Mo23 151.4(4) . .
Mo23 O65 Mo20 125.3(4) . .
Mo22 O67 Mo20 124.3(4) . .
Mo22 O68 Mo17 151.0(4) . .
Mo21 O69 Co4 101.9(3) . .
Mo22 O69 Mo21 152.3(4) . .
Mo22 O69 Co4 102.4(3) . .
Mo21 O71 Co4 96.7(3) . .
Mo24 O71 Mo21 122.1(4) . .
Mo24 O71 Co4 98.3(3) . .
Mo23 O73 Mo24 153.3(4) . .
Mo23 O73 Co4 101.7(3) . .
Mo24 O73 Co4 101.6(3) . .
Mo22 O75 Co4 97.0(3) . .
Mo23 O75 Mo22 123.7(3) . .
Mo23 O75 Co4 98.1(3) . .
Mo20 O77 Mo23 87.3(2) . .
Mo22 O77 Mo20 88.3(2) . .
Mo22 O77 Mo23 90.0(2) . .
P2 O77 Mo20 127.7(4) . .
P2 O77 Mo22 124.9(4) . .
P2 O77 Mo23 126.2(4) . .
Mo15 O78 Mo16 91.9(2) . .
Mo15 O78 Mo19 88.0(2) . .
Mo16 O78 Mo19 87.4(2) . .
P2 O78 Mo15 124.4(4) . .
P2 O78 Mo16 126.1(4) . .
P2 O78 Mo19 127.2(4) . .
Mo13 O79 Mo14 91.6(2) . .
Mo13 O79 Mo17 88.1(2) . .
Mo14 O79 Mo17 87.5(2) . .
P2 O79 Mo13 125.0(4) . .
P2 O79 Mo14 126.1(4) . .
P2 O79 Mo17 126.7(4) . .
Mo18 O80 Mo21 87.5(2) . .
Mo24 O80 Mo18 88.6(2) . .
Mo24 O80 Mo21 90.9(2) . .
P2 O80 Mo18 127.0(3) . .
P2 O80 Mo21 125.9(3) . .
P2 O80 Mo24 125.0(4) . .
C1 N1 Co1 125.5(9) . .
C1 N1 C5 119.1(12) . .
C5 N1 Co1 115.4(8) . .
C6 N2 Co1 116.1(8) . .
C10 N2 Co1 123.1(9) . .
C10 N2 C6 120.7(11) . .
C16 N3 Co2 117.4(10) . .
C16 N3 C20 117.1(13) . .
C20 N3 Co2 125.5(9) . .
C11 N4 Co2 125.7(10) . .
C11 N4 C15 118.5(12) . .
C15 N4 Co2 115.7(10) . .
C26 N5 Co3 114.0(8) . .
C30 N5 Co3 126.9(8) . .
C30 N5 C26 119.0(10) . .
C21 N6 Co3 126.6(8) . .
C21 N6 C25 120.1(11) . .
C25 N6 Co3 113.2(8) . .
C33 N7A Co4 133.2(13) . 3_364
C33 N7A C35 116.7(15) . .
C35 N7A Co4 109.1(12) . 3_364
C31 N7 Co4 127.3(10) . .
C31 N7 C35 121.3(14) . .
C35 N7 Co4 108.8(11) . .
C36 N8 Co5 126.1(8) . .
C36 N8 C40 118.6(10) . .
C40 N8 Co5 115.0(7) . .
C41 N9 Co5 115.3(7) . .
C41 N9 C45 119.4(9) . .
C45 N9 Co5 125.3(7) . .
C46 N10 Co5 126.5(7) . .
C46 N10 C50 118.2(9) . .
C50 N10 Co5 115.1(7) . .
C51 N11 Co5 114.9(7) . .
C51 N11 C55 120.5(10) . .
C55 N11 Co5 124.5(8) . .
C61 N12 Co5 115.8(8) . .
C61 N12 C65 118.4(10) . .
C65 N12 Co5 125.2(8) . .
C56 N13 Co5 127.3(9) . .
C56 N13 C60 116.5(11) . .
C60 N13 Co5 115.9(8) . .
C66 N14 Co6 124.6(7) . .
C70 N14 Co6 116.1(7) . .
C70 N14 C66 119.0(9) . .
C71 N15 Co6 115.3(7) . .
C71 N15 C75 119.1(10) . .
C75 N15 Co6 124.9(7) . .
C76 N16 Co6 127.2(8) . .
C76 N16 C80 118.4(10) . .
C80 N16 Co6 114.4(7) . .
C81 N17 Co6 114.7(7) . .
C85 N17 Co6 124.3(7) . .
C85 N17 C81 120.1(9) . .
C86 N18 Co6 125.1(7) . .
C86 N18 C90 118.8(9) . .
C90 N18 Co6 115.0(7) . .
C91 N19 Co6 115.4(7) . .
C91 N19 C95 118.4(9) . .
C95 N19 Co6 126.3(8) . .
C96 N20 Co7 124.6(12) . .
C100 N20 Co7 115.0(11) . .
C100 N20 C96 119.8(14) . .
C101 N21 Co7 114.4(12) . .
C105 N21 Co7 126.8(11) . .
C105 N21 C101 118.6(15) . .
C106 N22 Co7 127(3) . .
C106 N22 C109 118(3) . .
C109 N22 Co7 115.5(18) . .
C111 N23 Co7 115.9(16) . .
C115 N23 Co7 128(2) . .
C115 N23 C111 116(2) . .
C116 N24 Co7 125.8(10) . .
C120 N24 Co7 115.1(11) . .
C120 N24 C116 119.1(14) . .
C121 N25 Co7 114.2(10) . .
C125 N25 Co7 126.4(12) . .
C125 N25 C121 118.8(13) . .
C126 N26 C130 112(4) . .
N1 C1 C2 122.3(13) . .
C3 C2 C1 118.2(14) . .
C4 C3 C2 118.5(14) . .
C3 C4 C5 120.4(13) . .
N1 C5 C4 121.4(13) . .
N1 C5 C6 115.2(11) . .
C4 C5 C6 123.4(12) . .
N2 C6 C5 115.6(10) . .
N2 C6 C7 121.6(12) . .
C7 C6 C5 122.8(12) . .
C6 C7 C8 118.2(13) . .
C7 C8 C9 119.7(13) . .
C10 C9 C8 117.4(14) . .
N2 C10 C9 122.4(13) . .
N4 C11 C12 123.2(16) . .
C13 C12 C11 116.6(16) . .
C12 C13 C14 122.8(15) . .
C13 C14 C15 115.5(16) . .
N4 C15 C14 123.4(15) . .
N4 C15 C16 115.9(12) . .
C14 C15 C16 120.7(14) . .
N3 C16 C15 113.4(13) . .
N3 C16 C17 124.2(15) . .
C17 C16 C15 122.5(13) . .
C18 C17 C16 117.7(16) . .
C17 C18 C19 121.2(18) . .
C20 C19 C18 116.9(19) . .
C19 C20 N3 123.0(15) . .
N6 C21 C22 123.0(12) . .
C23 C22 C21 117.5(13) . .
C22 C23 C24 120.8(12) . .
C25 C24 C23 119.2(12) . .
N6 C25 C26 115.9(10) . .
C24 C25 N6 119.0(12) . .
C24 C25 C26 125.0(11) . .
N5 C26 C25 117.2(10) . .
N5 C26 C27 120.0(12) . .
C27 C26 C25 122.7(11) . .
C28 C27 C26 121.0(12) . .
C27 C28 C29 118.0(12) . .
C30 C29 C28 118.8(13) . .
N5 C30 C29 123.0(12) . .
N7 C31 C32 121.1(15) . .
C31 C32 C33 110.1(15) . .
N7A C33 C32 127.6(16) . .
N7A C35 N7 123.2(16) . .
N7A C35 C35 114.4(16) . 3_364
N7 C35 C35 122.5(18) . 3_364
N8 C36 C37 123.4(11) . .
C38 C37 C36 118.2(10) . .
C39 C38 C37 118.8(11) . .
C38 C39 C40 121.0(11) . .
N8 C40 C39 120.0(10) . .
N8 C40 C41 115.1(9) . .
C39 C40 C41 124.9(10) . .
N9 C41 C40 116.0(9) . .
N9 C41 C42 120.1(9) . .
C42 C41 C40 123.8(10) . .
C43 C42 C41 120.5(10) . .
C42 C43 C44 120.2(11) . .
C45 C44 C43 116.8(10) . .
N9 C45 C44 123.0(10) . .
N10 C46 C47 124.6(11) . .
C46 C47 C48 117.5(12) . .
C47 C48 C49 120.4(12) . .
C50 C49 C48 118.3(12) . .
N10 C50 C49 120.9(10) . .
N10 C50 C51 114.6(9) . .
C49 C50 C51 124.5(10) . .
N11 C51 C50 118.0(9) . .
N11 C51 C52 119.5(10) . .
C52 C51 C50 122.5(11) . .
C53 C52 C51 119.8(13) . .
C52 C53 C54 118.6(13) . .
C55 C54 C53 118.6(13) . .
N11 C55 C54 123.0(12) . .
N13 C56 C57 124.4(14) . .
C58 C57 C56 117.5(14) . .
C57 C58 C59 119.5(13) . .
C60 C59 C58 119.9(13) . .
N13 C60 C61 112.8(10) . .
C59 C60 N13 122.3(12) . .
C59 C60 C61 124.9(11) . .
N12 C61 C60 117.1(10) . .
N12 C61 C62 120.9(11) . .
C62 C61 C60 122.0(11) . .
C63 C62 C61 121.2(11) . .
C62 C63 C64 117.0(11) . .
C65 C64 C63 119.5(12) . .
N12 C65 C64 122.9(12) . .
C67 C66 N14 122.7(11) . .
C66 C67 C68 119.4(11) . .
C67 C68 C69 118.5(11) . .
C70 C69 C68 119.1(12) . .
N14 C70 C69 121.2(10) . .
N14 C70 C71 115.4(9) . .
C69 C70 C71 123.2(10) . .
N15 C71 C70 116.5(9) . .
N15 C71 C72 120.2(11) . .
C72 C71 C70 123.3(10) . .
C73 C72 C71 119.9(12) . .
C74 C73 C72 118.0(12) . .
C73 C74 C75 119.7(12) . .
N15 C75 C74 123.0(11) . .
N16 C76 C77 122.3(11) . .
C78 C77 C76 118.7(12) . .
C77 C78 C79 120.5(12) . .
C78 C79 C80 119.1(12) . .
N16 C80 C79 121.1(11) . .
N16 C80 C81 116.7(10) . .
C79 C80 C81 122.2(11) . .
N17 C81 C80 116.2(10) . .
N17 C81 C82 118.7(11) . .
C82 C81 C80 125.1(11) . .
C83 C82 C81 120.7(12) . .
C82 C83 C84 119.8(12) . .
C85 C84 C83 118.3(13) . .
N17 C85 C84 122.3(12) . .
N18 C86 C87 121.8(11) . .
C88 C87 C86 118.4(12) . .
C89 C88 C87 121.6(13) . .
C88 C89 C90 118.7(13) . .
N18 C90 C89 120.6(10) . .
N18 C90 C91 116.2(9) . .
C89 C90 C91 123.2(11) . .
N19 C91 C90 115.3(9) . .
N19 C91 C92 121.7(10) . .
C92 C91 C90 122.9(10) . .
C91 C92 C93 118.1(11) . .
C94 C93 C92 119.5(10) . .
C93 C94 C95 121.5(11) . .
C94 C95 N19 120.8(11) . .
N20 C96 C97 119.3(17) . .
C98 C97 C96 120.5(15) . .
C99 C98 C97 120.9(14) . .
C98 C99 C100 116.5(18) . .
N20 C100 C99 122.7(16) . .
N20 C100 C101 114.6(14) . .
C99 C100 C101 122.6(18) . .
N21 C101 C100 115.2(16) . .
C102 C101 N21 121(2) . .
C102 C101 C100 123(2) . .
C101 C102 C103 122(3) . .
C104 C103 C102 111(4) . .
C105 C104 C103 123(3) . .
N21 C105 C104 122.6(18) . .
N22 C106 C107 113(3) . .
C108 C107 C106 127(4) . .
C110 C108 C107 118(4) . .
N22 C109 C110 124(3) . .
N22 C109 C111 113(3) . .
C110 C109 C111 122(4) . .
C108 C110 C109 119(4) . .
N23 C111 C109 114(3) . .
C112 C111 N23 122(2) . .
C112 C111 C109 124(3) . .
C113 C112 C111 119(4) . .
C114 C113 C112 118(4) . .
C113 C114 C115 125(5) . .
N23 C115 C114 120(3) . .
N24 C116 C117 123.1(14) . .
C118 C117 C116 118.6(16) . .
C117 C118 C119 115.7(16) . .
C120 C119 C118 121.5(15) . .
N24 C120 C119 121.9(15) . .
N24 C120 C121 115.1(14) . .
C119 C120 C121 123.0(12) . .
N25 C121 C120 115.4(11) . .
N25 C121 C122 119.8(14) . .
C122 C121 C120 124.7(14) . .
C121 C122 C123 122.1(15) . .
C122 C123 C124 116.2(15) . .
C125 C124 C123 119.0(17) . .
C124 C125 N25 124.0(18) . .
C126 C126 N26 110(4) 3_475 .
C127 C126 N26 128(3) . .
C127 C126 C126 122(4) . 3_475
C126 C127 C128 124(3) . .
C127 C128 C129 115(3) . .
C130 C129 C128 123(4) . .
C129 C130 N26 117(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.977(7) .
Mo1 O2 1.960(7) .
Mo1 O11 1.873(7) .
Mo1 O12 1.865(7) .
Mo1 O22 1.692(8) .
Mo1 O39 2.452(7) .
Mo2 O1 2.024(7) .
Mo2 O4 1.952(7) .
Mo2 O9 1.838(8) .
Mo2 O10 1.860(7) .
Mo2 O25 1.695(8) .
Mo2 O39 2.447(7) .
Mo3 O3 2.004(8) .
Mo3 O4 1.987(7) .
Mo3 O7 1.881(8) .
Mo3 O8 1.875(8) .
Mo3 O24 1.698(8) .
Mo3 O38 2.441(7) .
Mo4 O2 1.968(7) .
Mo4 O3 1.996(8) .
Mo4 O5 1.855(8) .
Mo4 O6 1.875(8) .
Mo4 O23 1.688(9) .
Mo4 O38 2.462(8) .
Mo5 O10 1.937(7) .
Mo5 O11 1.957(7) .
Mo5 O17 1.934(7) .
Mo5 O26 1.672(7) .
Mo5 O34 1.924(7) .
Mo5 O39 2.431(6) .
Mo6 O8 1.926(9) .
Mo6 O9 1.943(7) .
Mo6 O15 1.937(8) .
Mo6 O16 1.938(8) .
Mo6 O29 1.661(9) .
Mo6 O40 2.415(7) .
Mo7 O6 1.943(9) .
Mo7 O7 1.941(8) .
Mo7 O13 1.926(9) .
Mo7 O14 1.945(10) .
Mo7 O28 1.691(8) .
Mo7 O38 2.469(7) .
Mo8 O5 1.916(8) .
Mo8 O12 1.936(7) .
Mo8 O27 1.666(8) .
Mo8 O35 1.981(8) .
Mo8 O36 1.946(7) .
Mo8 O37 2.448(7) .
Mo9 O16 1.854(8) .
Mo9 O17 1.882(7) .
Mo9 O18 1.960(7) .
Mo9 O21 1.986(8) .
Mo9 O30 1.691(9) .
Mo9 O40 2.462(8) .
Mo10 O14 1.838(10) .
Mo10 O15 1.859(8) .
Mo10 O20 1.964(8) .
Mo10 O21 2.034(9) .
Mo10 O33 1.711(9) .
Mo10 O40 2.452(7) .
Mo11 O18 1.962(7) .
Mo11 O19 2.006(7) .
Mo11 O31 1.680(8) .
Mo11 O34 1.863(7) .
Mo11 O35 1.838(8) .
Mo11 O37 2.445(7) .
Mo12 O13 1.846(9) .
Mo12 O19 1.995(8) .
Mo12 O20 1.966(8) .
Mo12 O32 1.683(8) .
Mo12 O36 1.840(8) .
Mo12 O37 2.441(7) .
Mo13 O43 1.978(7) .
Mo13 O44 2.001(7) .
Mo13 O48 1.695(8) .
Mo13 O49 1.863(7) .
Mo13 O56 1.836(7) .
Mo13 O79 2.435(7) .
Mo14 O41 1.965(7) .
Mo14 O44 1.997(8) .
Mo14 O45 1.701(7) .
Mo14 O50 1.859(8) .
Mo14 O51 1.859(7) .
Mo14 O79 2.437(7) .
Mo15 O41 1.987(7) .
Mo15 O42 2.030(7) .
Mo15 O46 1.684(7) .
Mo15 O52 1.847(7) .
Mo15 O53 1.846(7) .
Mo15 O78 2.432(7) .
Mo16 O42 1.981(7) .
Mo16 O43 1.964(7) .
Mo16 O47 1.684(7) .
Mo16 O54 1.865(7) .
Mo16 O55 1.846(7) .
Mo16 O78 2.443(6) .
Mo17 O49 1.957(8) .
Mo17 O50 1.959(8) .
Mo17 O57 1.688(8) .
Mo17 O58 1.909(7) .
Mo17 O68 1.910(7) .
Mo17 O79 2.470(7) .
Mo18 O51 1.923(7) .
Mo18 O52 1.945(6) .
Mo18 O59 1.941(7) .
Mo18 O60 1.678(8) .
Mo18 O61 1.965(7) .
Mo18 O80 2.445(6) .
Mo19 O53 1.981(7) .
Mo19 O54 1.957(7) .
Mo19 O62 1.910(6) .
Mo19 O63 1.694(7) .
Mo19 O64 1.878(7) .
Mo19 O78 2.478(6) .
Mo20 O55 1.923(7) .
Mo20 O56 1.936(7) .
Mo20 O65 1.933(7) .
Mo20 O66 1.664(8) .
Mo20 O67 1.970(7) .
Mo20 O77 2.434(7) .
Mo21 Co4 3.109(3) .
Mo21 O58 1.901(7) .
Mo21 O59 1.855(7) .
Mo21 O69 1.931(7) .
Mo21 O70 1.692(7) .
Mo21 O71 1.990(7) .
Mo21 O80 2.449(6) .
Mo22 O67 1.860(7) .
Mo22 O68 1.883(7) .
Mo22 O69 1.923(7) .
Mo22 O75 1.966(7) .
Mo22 O76 1.698(7) .
Mo22 O77 2.428(6) .
Mo23 O64 1.920(7) .
Mo23 O65 1.871(7) .
Mo23 O73 1.928(7) .
Mo23 O74 1.697(7) .
Mo23 O75 1.955(7) .
Mo23 O77 2.459(7) .
Mo24 O61 1.861(7) .
Mo24 O62 1.890(6) .
Mo24 O71 1.970(7) .
Mo24 O72 1.688(7) .
Mo24 O73 1.936(7) .
Mo24 O80 2.414(6) .
Co1 O1 2.162(7) .
Co1 O2 2.058(7) .
Co1 O3 2.188(8) .
Co1 O4 2.080(8) .
Co1 N1 2.132(11) .
Co1 N2 2.108(10) .
Co2 O18 2.094(8) .
Co2 O19 2.157(8) .
Co2 O20 2.110(8) .
Co2 O21 2.156(8) .
Co2 N3 2.104(12) .
Co2 N4 2.087(10) .
Co3 O41 2.054(7) .
Co3 O42 2.175(7) .
Co3 O43 2.066(7) .
Co3 O44 2.136(7) .
Co3 N5 2.106(9) .
Co3 N6 2.104(10) .
Co4 O69 2.072(8) .
Co4 O71 2.168(8) .
Co4 O73 2.105(7) .
Co4 O75 2.186(8) .
Co4 N7A 2.201(15) 3_364
Co4 N7 1.984(13) .
Co4 C34A 2.201(15) 3_364
Co5 N8 2.084(9) .
Co5 N9 2.094(8) .
Co5 N10 2.140(9) .
Co5 N11 2.126(9) .
Co5 N12 2.084(9) .
Co5 N13 2.113(9) .
Co6 N14 2.125(8) .
Co6 N15 2.135(9) .
Co6 N16 2.123(8) .
Co6 N17 2.142(8) .
Co6 N18 2.104(8) .
Co6 N19 2.139(9) .
Co7 N20 2.046(12) .
Co7 N21 2.034(13) .
Co7 N22 2.05(2) .
Co7 N23 2.03(2) .
Co7 N24 2.057(14) .
Co7 N25 2.038(12) .
P1 O37 1.539(7) .
P1 O38 1.525(8) .
P1 O39 1.543(7) .
P1 O40 1.548(8) .
P2 O77 1.519(7) .
P2 O78 1.536(7) .
P2 O79 1.533(7) .
P2 O80 1.544(7) .
N1 C1 1.314(15) .
N1 C5 1.345(15) .
N2 C6 1.341(15) .
N2 C10 1.324(16) .
N3 C16 1.333(16) .
N3 C20 1.347(17) .
N4 C11 1.335(18) .
N4 C15 1.354(17) .
N5 C26 1.341(14) .
N5 C30 1.300(15) .
N6 C21 1.294(15) .
N6 C25 1.383(14) .
N7A Co4 2.201(15) 3_364
N7A C33 1.22(2) .
N7A C35 1.31(2) .
N7 C31 1.288(19) .
N7 C35 1.391(17) .
N8 C36 1.316(14) .
N8 C40 1.359(13) .
N9 C41 1.334(13) .
N9 C45 1.338(13) .
N10 C46 1.320(13) .
N10 C50 1.347(13) .
N11 C51 1.315(14) .
N11 C55 1.319(14) .
N12 C61 1.337(14) .
N12 C65 1.341(15) .
N13 C56 1.319(16) .
N13 C60 1.374(14) .
N14 C66 1.361(13) .
N14 C70 1.324(13) .
N15 C71 1.314(13) .
N15 C75 1.328(13) .
N16 C76 1.332(14) .
N16 C80 1.367(14) .
N17 C81 1.347(14) .
N17 C85 1.338(14) .
N18 C86 1.348(13) .
N18 C90 1.364(14) .
N19 C91 1.341(13) .
N19 C95 1.364(13) .
N20 C96 1.333(18) .
N20 C100 1.31(2) .
N21 C101 1.336(19) .
N21 C105 1.328(18) .
N22 C106 1.37(3) .
N22 C109 1.40(4) .
N23 C111 1.40(3) .
N23 C115 1.36(2) .
N24 C116 1.332(19) .
N24 C120 1.318(16) .
N25 C121 1.348(18) .
N25 C125 1.33(2) .
N26 C126 1.47(3) .
N26 C130 1.69(6) .
C1 C2 1.402(18) .
C2 C3 1.39(2) .
C3 C4 1.362(19) .
C4 C5 1.373(18) .
C5 C6 1.511(18) .
C6 C7 1.373(17) .
C7 C8 1.39(2) .
C8 C9 1.42(2) .
C9 C10 1.374(18) .
C11 C12 1.412(19) .
C12 C13 1.37(2) .
C13 C14 1.40(2) .
C14 C15 1.408(19) .
C15 C16 1.50(2) .
C16 C17 1.34(2) .
C17 C18 1.34(2) .
C18 C19 1.40(2) .
C19 C20 1.35(2) .
C21 C22 1.403(17) .
C22 C23 1.343(19) .
C23 C24 1.392(19) .
C24 C25 1.381(16) .
C25 C26 1.477(17) .
C26 C27 1.387(16) .
C27 C28 1.327(19) .
C28 C29 1.383(19) .
C29 C30 1.364(16) .
C31 C32 1.41(2) .
C32 C33 1.53(2) .
C35 C35 1.46(3) 3_364
C36 C37 1.368(17) .
C37 C38 1.368(16) .
C38 C39 1.361(15) .
C39 C40 1.362(15) .
C40 C41 1.462(14) .
C41 C42 1.382(15) .
C42 C43 1.347(15) .
C43 C44 1.384(16) .
C44 C45 1.380(15) .
C46 C47 1.349(16) .
C47 C48 1.358(18) .
C48 C49 1.383(17) .
C49 C50 1.379(16) .
C50 C51 1.482(15) .
C51 C52 1.396(16) .
C52 C53 1.363(18) .
C53 C54 1.38(2) .
C54 C55 1.341(18) .
C56 C57 1.388(19) .
C57 C58 1.36(2) .
C58 C59 1.38(2) .
C59 C60 1.345(16) .
C60 C61 1.485(17) .
C61 C62 1.397(15) .
C62 C63 1.372(18) .
C63 C64 1.390(17) .
C64 C65 1.377(17) .
C66 C67 1.352(16) .
C67 C68 1.371(17) .
C68 C69 1.404(17) .
C69 C70 1.390(15) .
C70 C71 1.474(15) .
C71 C72 1.414(16) .
C72 C73 1.378(17) .
C73 C74 1.344(17) .
C74 C75 1.370(15) .
C76 C77 1.401(17) .
C77 C78 1.355(18) .
C78 C79 1.363(18) .
C79 C80 1.396(15) .
C80 C81 1.456(16) .
C81 C82 1.406(16) .
C82 C83 1.335(18) .
C83 C84 1.386(19) .
C84 C85 1.362(16) .
C86 C87 1.371(17) .
C87 C88 1.353(19) .
C88 C89 1.352(18) .
C89 C90 1.381(17) .
C90 C91 1.472(15) .
C91 C92 1.377(15) .
C92 C93 1.385(16) .
C93 C94 1.331(16) .
C94 C95 1.342(15) .
C96 C97 1.38(2) .
C97 C98 1.35(2) .
C98 C99 1.34(2) .
C99 C100 1.41(2) .
C100 C101 1.48(2) .
C101 C102 1.33(3) .
C102 C103 1.47(4) .
C103 C104 1.40(4) .
C104 C105 1.35(3) .
C106 C107 1.50(4) .
C107 C108 1.41(4) .
C108 C110 1.24(4) .
C109 C110 1.51(5) .
C109 C111 1.51(3) .
C111 C112 1.40(4) .
C112 C113 1.38(4) .
C113 C114 1.30(5) .
C114 C115 1.37(4) .
C116 C117 1.39(2) .
C117 C118 1.39(2) .
C118 C119 1.42(2) .
C119 C120 1.35(2) .
C120 C121 1.49(2) .
C121 C122 1.347(18) .
C122 C123 1.38(2) .
C123 C124 1.41(2) .
C124 C125 1.32(2) .
C126 C126 1.41(5) 3_475
C126 C127 1.35(3) .
C127 C128 1.47(4) .
C128 C129 1.56(5) .
C129 C130 1.42(4) .
