#------------------------------------------------------------------------------
#$Date: 2023-10-26 01:54:59 +0300 (Thu, 26 Oct 2023) $
#$Revision: 287117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714309.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_7714309
loop_
_publ_author_name
'Tan, Hong-Ru'
'Zhou, Xiang'
'You, Hanqi'
'Zheng, Qi'
'Zhao, Sheng-yin'
'Xuan, Weimin'
_publ_section_title
;
 A Porous Anderson-Type Polyoxometalate-based Metal-Organic Framework as
 Multifunctional Platform for Selective Oxidative Coupling with Amines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02620E
_journal_year                    2023
_chemical_formula_moiety
'C5 H8 Cr0.5 Mo3 O13, C5 H9 Cr0.5 Mo3 O13, C52 H44 N4 O10 Y, 13[H2O]'
_chemical_formula_sum            'C62 H87 Cr Mo6 N4 O49 Y'
_chemical_formula_weight         2388.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-07-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-31 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.555(7)
_cell_angle_beta                 104.167(7)
_cell_angle_gamma                90.510(6)
_cell_formula_units_Z            2
_cell_length_a                   13.262(2)
_cell_length_b                   13.818(3)
_cell_length_c                   24.319(4)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.309
_cell_measurement_theta_min      2.288
_cell_volume                     4170.6(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         1.961
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1774 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.7877.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.980
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15210
_refine_ls_number_restraints     1638
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0536
_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)+(0.0640P)²+9.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10738
_reflns_number_total             15210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02620e2.cif
_cod_data_source_block           mo_shy1146_0m_a_sq
_cod_original_cell_volume        4170.5(13)
_cod_database_code               7714309
_shelx_shelxl_version_number     2018/3
_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   0.841
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H10A)=Sof(O26')=Sof(H26')=1-FVAR(1)
 Sof(H10)=Sof(O26)=Sof(H26A)=FVAR(1)
5.a Rotating group:
 O31(H31A,H31B), O32(H32A,H32B)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C44(H44A,H44B), C55(H55A,H55B), C18(H18A,H18B), C5(H5A,H5B),
 C8(H8A,H8B), C6(H6A,H6B), C3(H3A,H3B), C2(H2A,H2B), C7(H7A,H7B), C1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C31(H31), C32(H32), C19(H19), C48(H48), C53(H53), C22(H22),
 C45(H45), C51(H51), C17(H17), C16(H16), C42(H42), C54(H54), C40(H40), C52(H52),
  C35(H35), C28(H28), C43(H43), C20(H20), C26(H26), C49(H49), C58(H58),
 C46(H46), C39(H39), C57(H57), C34(H34), C23(H23), C27(H27), C61(H61), C60(H60),
  C14(H14), C13(H13), C10(H10), C10(H10A)
5.d Idealised tetrahedral OH refined as rotating group:
 O25(H25A), O26(H26A), O26'(H26')
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo2 Mo 0.93769(4) 0.93655(4) 0.85353(2) 0.01941(14) Uani 1 1 d . U . . .
Mo4 Mo 1.53995(4) 1.73833(4) 1.08057(2) 0.01955(14) Uani 1 1 d . U . . .
Mo6 Mo 1.52905(4) 1.31440(4) 1.06510(2) 0.02029(14) Uani 1 1 d . U . . .
Mo1 Mo 0.96596(5) 0.75802(4) 0.92595(2) 0.02122(15) Uani 1 1 d . U . . .
Mo5 Mo 1.57338(4) 1.55210(4) 1.14671(2) 0.02081(14) Uani 1 1 d . U . . .
Mo3 Mo 0.96138(5) 1.17776(4) 0.92816(2) 0.02095(15) Uani 1 1 d . U . . .
Y1 Y 0.56389(5) 0.27084(5) 0.50719(3) 0.02433(17) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 1.000000 1.000000 0.0140(3) Uani 1 2 d S U P . .
Cr2 Cr 1.500000 1.500000 1.000000 0.0143(3) Uani 1 2 d S U P B .
O3 O 0.9212(3) 1.1194(3) 1.00118(18) 0.0162(9) Uani 1 1 d . U . . .
O15 O 1.4187(3) 1.3786(3) 0.99647(18) 0.0162(9) Uani 1 1 d . U . . .
O14 O 1.3912(3) 1.5383(3) 0.94010(18) 0.0188(9) Uani 1 1 d . U . . .
O13 O 1.4519(3) 1.5834(3) 1.06585(19) 0.0192(9) Uani 1 1 d . U . . .
O1 O 0.8915(3) 0.9111(3) 0.93684(18) 0.0204(9) Uani 1 1 d . U . . .
O6 O 0.8755(3) 1.0609(3) 0.87783(18) 0.0218(10) Uani 1 1 d . U . . .
O2 O 0.9493(3) 0.9653(3) 1.06264(18) 0.0165(9) Uani 1 1 d . U . . .
O9 O 1.0143(3) 0.8305(3) 0.87775(18) 0.0220(10) Uani 1 1 d . U . . .
O12 O 1.0666(4) 1.2367(3) 0.9998(2) 0.0244(10) Uani 1 1 d . U . . .
O21 O 1.6304(3) 1.6615(3) 1.12565(19) 0.0239(10) Uani 1 1 d . U . . .
O24 O 1.5642(3) 1.2634(3) 0.9916(2) 0.0219(10) Uani 1 1 d . U . . .
O20 O 1.6326(4) 1.8252(3) 1.0806(2) 0.0266(11) Uani 1 1 d . U . . .
O18 O 1.4892(4) 1.4260(3) 1.11900(19) 0.0231(10) Uani 1 1 d . U . . .
O19 O 1.4299(4) 1.2298(3) 1.0607(2) 0.0273(11) Uani 1 1 d . U . . .
O31 O 0.4111(4) 0.3501(3) 0.4744(2) 0.0295(11) Uani 1 1 d . . . . .
H31A H 0.358396 0.358457 0.490619 0.044 Uiso 1 1 d R U . . .
H31B H 0.411749 0.401391 0.459300 0.044 Uiso 1 1 d R U . . .
O5 O 0.8286(4) 0.8707(3) 0.8051(2) 0.0295(11) Uani 1 1 d . U . . .
O22 O 1.6863(4) 1.5197(3) 1.1877(2) 0.0287(11) Uani 1 1 d . U . . .
O4 O 0.8532(4) 0.6955(4) 0.8792(2) 0.0325(12) Uani 1 1 d . U . . .
O7 O 0.8644(4) 1.2582(3) 0.9327(2) 0.0310(12) Uani 1 1 d . U . . .
O8 O 1.0576(4) 0.6720(3) 0.9266(2) 0.0315(12) Uani 1 1 d . U . . .
O10 O 1.0126(4) 0.9676(3) 0.81141(19) 0.0261(11) Uani 1 1 d . U . . .
O23 O 1.6374(4) 1.2823(3) 1.1099(2) 0.0336(12) Uani 1 1 d . U . . .
O35 O -0.3891(4) -0.6691(4) 0.4315(2) 0.0320(12) Uani 1 1 d . U . . .
N2 N 0.5429(4) 0.8425(3) 0.8001(2) 0.0185(11) Uani 1 1 d . U . . .
O27 O -0.3139(4) 1.1827(4) 0.5671(2) 0.0319(11) Uani 1 1 d . U . . .
O17 O 1.5083(4) 1.6123(4) 1.1961(2) 0.0313(12) Uani 1 1 d . U . . .
O32 O 0.4474(4) 0.1773(4) 0.5356(2) 0.0344(12) Uani 1 1 d . . . . .
H32A H 0.432382 0.189291 0.570154 0.052 Uiso 1 1 d R U . . .
H32B H 0.408295 0.121979 0.514244 0.052 Uiso 1 1 d R U . . .
O16 O 1.4734(4) 1.7984(3) 1.1298(2) 0.0299(11) Uani 1 1 d . U . . .
O11 O 1.0217(4) 1.2097(4) 0.8798(2) 0.0345(12) Uani 1 1 d . U . . .
O29 O 0.5809(4) 0.4606(4) 0.5538(2) 0.0308(11) Uani 1 1 d . U . . .
O30 O 0.5528(4) 0.3543(3) 0.6035(2) 0.0344(12) Uani 1 1 d . U . . .
O33 O 0.4708(4) 0.1495(4) 0.4263(2) 0.0329(12) Uani 1 1 d . U . . .
N1 N 0.1882(4) 1.2082(4) 0.7733(2) 0.0217(11) Uani 1 1 d . U . . .
N3 N 0.2508(4) -0.3249(4) 0.2134(2) 0.0220(12) Uani 1 1 d . U . . .
O36 O -0.3171(4) -0.8068(4) 0.4454(2) 0.0325(12) Uani 1 1 d . U . . .
O34 O 0.3135(4) 0.1956(3) 0.3872(2) 0.0367(13) Uani 1 1 d . U . . .
N4 N -0.1034(4) -0.7015(4) 0.2148(2) 0.0199(11) Uani 1 1 d . U . . .
O28 O -0.2569(4) 1.3289(4) 0.5601(2) 0.0333(12) Uani 1 1 d . U . . .
C30 C 0.6100(5) 0.6803(5) 0.7568(3) 0.0207(13) Uani 1 1 d . U . . .
C25 C 0.4525(5) 0.9442(5) 0.7410(3) 0.0243(14) Uani 1 1 d . U . . .
H25 H 0.438172 0.963908 0.705260 0.029 Uiso 1 1 calc R U . . .
C47 C 0.1132(5) -0.4719(5) 0.2173(3) 0.0217(13) Uani 1 1 d . U . . .
C24 C 0.4018(5) 0.9856(5) 0.7842(3) 0.0205(13) Uani 1 1 d . U . . .
C56 C -0.2148(5) -0.7736(5) 0.2650(3) 0.0210(13) Uani 1 1 d . U . . .
C21 C 0.3247(5) 1.0603(5) 0.7766(3) 0.0210(13) Uani 1 1 d . U . . .
C50 C 0.0373(5) -0.5509(5) 0.2184(3) 0.0208(13) Uani 1 1 d . U . . .
C33 C 0.5833(5) 0.5263(5) 0.6557(3) 0.0228(13) Uani 1 1 d . U . . .
C31 C 0.6612(5) 0.6882(5) 0.7143(3) 0.0225(14) Uani 1 1 d . U . . .
H31 H 0.706013 0.745896 0.720235 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6465(5) 0.6116(5) 0.6637(3) 0.0230(14) Uani 1 1 d . U . . .
H32 H 0.679834 0.617365 0.634138 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2650(5) 1.2046(5) 0.7454(3) 0.0217(13) Uani 1 1 d . U . . .
H19 H 0.270549 1.252746 0.724204 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6209(5) 0.7670(5) 0.8100(3) 0.0254(15) Uani 1 1 d . U . . .
H29A H 0.612187 0.741307 0.843190 0.030 Uiso 1 1 calc R U . . .
H29B H 0.692032 0.800251 0.821027 0.030 Uiso 1 1 calc R U . . .
C48 C 0.0965(6) -0.4314(5) 0.1691(3) 0.0277(15) Uani 1 1 d . U . . .
H48 H 0.037247 -0.454785 0.136908 0.033 Uiso 1 1 calc R U . . .
C53 C -0.1370(5) -0.6304(4) 0.1880(3) 0.0223(14) Uani 1 1 d . U . . .
H53 H -0.208372 -0.631993 0.168047 0.027 Uiso 1 1 calc R U . . .
C59 C -0.2895(5) -0.7491(5) 0.3653(3) 0.0265(14) Uani 1 1 d . U . . .
C38 C 0.3611(5) 0.0312(5) 0.3460(3) 0.0250(14) Uani 1 1 d . U . . .
C22 C 0.2395(5) 1.0619(5) 0.8012(3) 0.0239(14) Uani 1 1 d . U . . .
H22 H 0.227394 1.010491 0.818993 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2688(6) -0.3648(5) 0.2601(3) 0.0260(15) Uani 1 1 d . U . . .
H45 H 0.329237 -0.341425 0.291568 0.031 Uiso 1 1 calc R U . . .
O25 O 1.0951(6) 1.4309(5) 0.9509(3) 0.079(2) Uani 1 1 d . U . . .
H25A H 1.082608 1.376163 0.957997 0.118 Uiso 1 1 calc R U . . .
C44 C 0.3272(6) -0.2455(5) 0.2104(3) 0.0279(15) Uani 1 1 d . U . . .
H44A H 0.304667 -0.229757 0.171920 0.033 Uiso 1 1 calc R U . . .
H44B H 0.396911 -0.271968 0.213510 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5718(5) 0.4426(5) 0.6009(3) 0.0247(14) Uani 1 1 d . U . . .
C51 C 0.0677(5) -0.6254(5) 0.2474(3) 0.0241(14) Uani 1 1 d . U . . .
H51 H 0.138237 -0.624137 0.268842 0.029 Uiso 1 1 calc R U . . .
C17 C -0.1386(5) 1.1947(5) 0.6658(3) 0.0236(14) Uani 1 1 d . U . . .
H17 H -0.192583 1.143902 0.658295 0.028 Uiso 1 1 calc R U . . .
C16 C -0.0530(5) 1.2053(5) 0.7133(3) 0.0242(14) Uani 1 1 d . U . . .
H16 H -0.049550 1.163661 0.739243 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4151(5) -0.1352(5) 0.3113(3) 0.0271(15) Uani 1 1 d . U . . .
H42 H 0.460900 -0.186296 0.317107 0.032 Uiso 1 1 calc R U . . .
C54 C -0.0671(5) -0.5544(5) 0.1895(3) 0.0240(14) Uani 1 1 d . U . . .
H54 H -0.091087 -0.503761 0.170389 0.029 Uiso 1 1 calc R U . . .
C41 C 0.3350(5) -0.1497(5) 0.2593(3) 0.0244(14) Uani 1 1 d . U . . .
C40 C 0.2679(6) -0.0759(5) 0.2523(3) 0.0259(15) Uani 1 1 d . U . . .
H40 H 0.212567 -0.086832 0.217661 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1456(5) 1.2579(5) 0.6294(3) 0.0228(13) Uani 1 1 d . U . . .
C52 C -0.0019(5) -0.6993(5) 0.2456(3) 0.0241(14) Uani 1 1 d . U . . .
H52 H 0.019802 -0.749469 0.265519 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5488(5) 0.5939(5) 0.7494(3) 0.0238(14) Uani 1 1 d . U . . .
H35 H 0.516259 0.587482 0.779145 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4236(6) 0.9535(5) 0.8348(3) 0.0269(15) Uani 1 1 d . U . . .
H28 H 0.390184 0.980691 0.865048 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3819(6) 0.1329(5) 0.3899(3) 0.0253(14) Uani 1 1 d . U . . .
C43 C 0.4263(5) -0.0438(5) 0.3544(3) 0.0256(15) Uani 1 1 d . U . . .
H43 H 0.479456 -0.033596 0.389978 0.031 Uiso 1 1 calc R U . . .
C55 C -0.1754(5) -0.7865(5) 0.2101(3) 0.0232(14) Uani 1 1 d . U . . .
H55A H -0.139182 -0.849105 0.203750 0.028 Uiso 1 1 calc R U . . .
H55B H -0.235489 -0.792668 0.175700 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3345(5) 1.1329(5) 0.7472(3) 0.0239(14) Uani 1 1 d . U . . .
H20 H 0.389565 1.132445 0.728529 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5241(5) 0.8741(5) 0.7504(3) 0.0262(15) Uani 1 1 d . U . . .
H26 H 0.560606 0.847679 0.721546 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1659(6) -0.3574(5) 0.1682(3) 0.0297(16) Uani 1 1 d . U . . .
H49 H 0.153923 -0.329197 0.135533 0.036 Uiso 1 1 calc R U . . .
C58 C -0.2142(6) -0.8158(5) 0.3543(3) 0.0290(15) Uani 1 1 d . U . . .
H58 H -0.188126 -0.854333 0.381292 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2017(5) -0.4381(5) 0.2628(3) 0.0232(14) Uani 1 1 d . U . . .
H46 H 0.215736 -0.465656 0.295747 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2801(6) 0.0149(5) 0.2954(3) 0.0254(15) Uani 1 1 d . U . . .
H39 H 0.233122 0.065283 0.290057 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0283(5) 1.2772(5) 0.7229(3) 0.0230(14) Uani 1 1 d . U . . .
C57 C -0.1768(5) -0.8273(5) 0.3055(3) 0.0257(14) Uani 1 1 d . U . . .
H57 H -0.124510 -0.872341 0.299552 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5352(5) 0.5170(5) 0.6988(3) 0.0272(15) Uani 1 1 d . U . . .
H34 H 0.493007 0.457839 0.693541 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1198(5) 1.2931(5) 0.7763(3) 0.0278(16) Uani 1 1 d . U . . .
H18A H 0.161760 1.355303 0.780199 0.033 Uiso 1 1 calc R U . . .
H18B H 0.093307 1.302481 0.811791 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1742(5) 1.1367(5) 0.7997(3) 0.0237(14) Uani 1 1 d . U . . .
H23 H 0.117884 1.138561 0.817629 0.028 Uiso 1 1 calc R U . . .
C62 C -0.3345(5) -0.7430(5) 0.4167(3) 0.0283(15) Uani 1 1 d . U . . .
C27 C 0.4942(6) 0.8816(5) 0.8414(3) 0.0258(15) Uani 1 1 d . U . . .
H27 H 0.508215 0.859516 0.876289 0.031 Uiso 1 1 calc R U . . .
C61 C -0.2900(5) -0.7058(5) 0.2752(3) 0.0263(15) Uani 1 1 d . U . . .
H61 H -0.316041 -0.667910 0.247799 0.032 Uiso 1 1 calc R U . . .
C60 C -0.3270(6) -0.6935(5) 0.3250(3) 0.0270(15) Uani 1 1 d . U . . .
H60 H -0.377843 -0.647011 0.331732 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0239(6) 1.3360(5) 0.6838(3) 0.0292(15) Uani 1 1 d . U . . .
H14 H 0.080896 1.382234 0.688836 0.035 Uiso 1 1 calc R U . . .
C13 C -0.0637(6) 1.3273(5) 0.6375(3) 0.0303(16) Uani 1 1 d . U . . .
H13 H -0.067551 1.368718 0.611354 0.036 Uiso 1 1 calc R U . . .
C11 C -0.2429(6) 1.2550(5) 0.5821(3) 0.0289(15) Uani 1 1 d . U . . .
C9 C 0.7776(7) 1.0010(7) 1.0013(4) 0.0453(19) Uani 1 1 d . U . . .
C4 C 1.2782(7) 1.4968(6) 1.0023(4) 0.0432(18) Uani 1 1 d . U . . .
C5 C 1.1610(7) 1.4980(7) 1.0032(5) 0.057(2) Uani 1 1 d . U . . .
H5A H 1.152357 1.478004 1.038183 0.069 Uiso 1 1 calc R U . . .
H5B H 1.138991 1.566995 1.006236 0.069 Uiso 1 1 calc R U . . .
C8 C 0.8140(7) 1.1099(6) 1.0033(4) 0.0449(19) Uani 1 1 d . U . . .
H8A H 0.768954 1.129812 0.969572 0.054 Uiso 1 1 calc R U . . .
H8B H 0.805170 1.156419 1.039764 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7833(8) 0.9262(7) 0.9449(4) 0.052(2) Uani 1 1 d . U . . .
H6A H 0.750681 0.860653 0.943640 0.063 Uiso 1 1 calc R U . . .
H6B H 0.741511 0.948702 0.911309 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6623(7) 1.0014(7) 1.0029(4) 0.054(2) Uani 1 1 d . U . . .
H10 H 0.608290 0.959880 0.972895 0.065 Uiso 0.611(12) 1 calc R U P A 1
H10A H 0.637114 0.979566 1.031499 0.065 Uiso 0.389(12) 1 calc R U P A 2
C3 C 1.3083(6) 1.3886(6) 0.9979(4) 0.0427(19) Uani 1 1 d . U . B 1
H3A H 1.296679 1.367566 1.032018 0.051 Uiso 1 1 calc R U . B 1
H3B H 1.262949 1.343629 0.961816 0.051 Uiso 1 1 calc R U . B 1
C2 C 1.3381(7) 1.5709(7) 1.0591(4) 0.051(2) Uani 1 1 d . U . C 1
H2A H 1.309119 1.637031 1.060880 0.061 Uiso 1 1 calc R U . C 1
H2B H 1.326419 1.548281 1.092723 0.061 Uiso 1 1 calc R U . C 1
C7 C 0.8356(6) 0.9685(6) 1.0555(4) 0.0421(18) Uani 1 1 d . U . . .
H7A H 0.823112 1.015450 1.090935 0.051 Uiso 1 1 calc R U . . .
H7B H 0.806112 0.901106 1.053187 0.051 Uiso 1 1 calc R U . . .
C1 C 1.2839(7) 1.5333(7) 0.9481(4) 0.047(2) Uani 1 1 d . U . D 1
H1A H 1.237967 1.487348 0.912579 0.056 Uiso 1 1 calc R U . D 1
H1B H 1.257142 1.600681 0.952114 0.056 Uiso 1 1 calc R U . D 1
O26 O 0.6444(8) 1.0679(7) 1.0523(4) 0.048(3) Uani 0.611(12) 1 d . U P A 1
H26A H 0.659245 1.126922 1.051845 0.072 Uiso 0.611(12) 1 calc R U P A 1
O26' O 0.5972(15) 1.0374(14) 0.9579(8) 0.072(6) Uani 0.389(12) 1 d . U P A 2
H26' H 0.609977 1.099537 0.964929 0.109 Uiso 0.389(12) 1 calc R U P A 2
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'
Cr Cr 0.3209 0.6236 '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'
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'
Y Y -2.7962 3.5667 '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
_geom_angle_publ_flag
O6 Mo2 O1 80.14(17) . . ?
O6 Mo2 O2 71.70(16) . 2_777 ?
O2 Mo2 O1 70.68(15) 2_777 . ?
O9 Mo2 O1 71.17(17) . . ?
O9 Mo2 O6 146.54(18) . . ?
O9 Mo2 O2 82.61(16) . 2_777 ?
O5 Mo2 O1 94.1(2) . . ?
O5 Mo2 O6 97.6(2) . . ?
O5 Mo2 O2 162.4(2) . 2_777 ?
O5 Mo2 O9 101.2(2) . . ?
O5 Mo2 O10 105.7(2) . . ?
O10 Mo2 O1 159.54(19) . . ?
O10 Mo2 O6 101.7(2) . . ?
O10 Mo2 O2 90.38(19) . 2_777 ?
O10 Mo2 O9 99.5(2) . . ?
O15 Mo4 O13 70.17(15) 2_887 . ?
O21 Mo4 O15 81.17(16) . 2_887 ?
O21 Mo4 O13 71.84(17) . . ?
O21 Mo4 O24 146.84(17) . 2_887 ?
O24 Mo4 O15 71.63(16) 2_887 2_887 ?
O24 Mo4 O13 81.18(17) 2_887 . ?
O20 Mo4 O15 91.84(19) . 2_887 ?
O20 Mo4 O13 160.23(19) . . ?
O20 Mo4 O21 98.0(2) . . ?
O20 Mo4 O24 101.4(2) . 2_887 ?
O20 Mo4 O16 106.0(2) . . ?
O16 Mo4 O15 161.2(2) . 2_887 ?
O16 Mo4 O13 92.9(2) . . ?
O16 Mo4 O21 101.7(2) . . ?
O16 Mo4 O24 98.5(2) . 2_887 ?
O15 Mo6 O14 70.89(14) . 2_887 ?
O24 Mo6 O15 72.67(16) . . ?
O24 Mo6 O14 81.62(17) . 2_887 ?
O24 Mo6 O18 148.08(18) . . ?
O18 Mo6 O15 82.39(16) . . ?
O18 Mo6 O14 71.42(17) . 2_887 ?
O19 Mo6 O15 89.70(18) . . ?
O19 Mo6 O14 158.25(18) . 2_887 ?
O19 Mo6 O24 102.4(2) . . ?
O19 Mo6 O18 97.0(2) . . ?
O23 Mo6 O15 163.8(2) . . ?
O23 Mo6 O14 95.0(2) . 2_887 ?
O23 Mo6 O24 97.9(2) . . ?
O23 Mo6 O18 101.1(2) . . ?
O23 Mo6 O19 105.4(2) . . ?
O3 Mo1 O1 70.13(14) 2_777 . ?
O9 Mo1 O3 80.26(16) . 2_777 ?
O9 Mo1 O1 71.78(17) . . ?
O9 Mo1 O12 147.29(18) . 2_777 ?
O12 Mo1 O3 71.81(17) 2_777 2_777 ?
O12 Mo1 O1 82.77(17) 2_777 . ?
O4 Mo1 O3 160.6(2) . 2_777 ?
O4 Mo1 O1 92.1(2) . . ?
O4 Mo1 O9 102.1(2) . . ?
O4 Mo1 O12 99.0(2) . 2_777 ?
O8 Mo1 O3 92.6(2) . 2_777 ?
O8 Mo1 O1 160.8(2) . . ?
O8 Mo1 O9 97.7(2) . . ?
O8 Mo1 O12 100.2(2) . 2_777 ?
O8 Mo1 O4 106.0(2) . . ?
O14 Mo5 O13 70.34(14) 2_887 . ?
O21 Mo5 O14 81.71(17) . 2_887 ?
O21 Mo5 O13 71.60(17) . . ?
O21 Mo5 O18 146.38(18) . . ?
O18 Mo5 O14 71.44(17) . 2_887 ?
O18 Mo5 O13 80.39(17) . . ?
O22 Mo5 O14 91.27(19) . 2_887 ?
O22 Mo5 O13 160.0(2) . . ?
O22 Mo5 O21 98.8(2) . . ?
O22 Mo5 O18 101.6(2) . . ?
O17 Mo5 O14 161.7(2) . 2_887 ?
O17 Mo5 O13 93.72(19) . . ?
O17 Mo5 O21 102.1(2) . . ?
O17 Mo5 O18 97.8(2) . . ?
O17 Mo5 O22 105.6(2) . . ?
O3 Mo3 O2 70.44(14) . 2_777 ?
O6 Mo3 O3 83.14(17) . . ?
O6 Mo3 O2 71.02(16) . 2_777 ?
O6 Mo3 O12 148.09(18) . . ?
O12 Mo3 O3 72.70(17) . . ?
O12 Mo3 O2 81.27(16) . 2_777 ?
O7 Mo3 O3 88.81(19) . . ?
O7 Mo3 O6 97.7(2) . . ?
O7 Mo3 O2 157.1(2) . 2_777 ?
O7 Mo3 O12 102.2(2) . . ?
O7 Mo3 O11 104.7(2) . . ?
O11 Mo3 O3 165.2(2) . . ?
O11 Mo3 O6 100.4(2) . . ?
O11 Mo3 O2 97.01(19) . 2_777 ?
O11 Mo3 O12 98.3(2) . . ?
O31 Y1 O35 79.87(17) . 1_665 ?
O31 Y1 O27 158.89(18) . 1_645 ?
O31 Y1 O29 67.03(16) . . ?
O31 Y1 O30 85.57(17) . . ?
O31 Y1 O36 125.46(16) . 1_665 ?
O31 Y1 O28 134.85(16) . 1_645 ?
O31 Y1 C36 76.12(17) . . ?
O31 Y1 C62 102.64(18) . 1_665 ?
O31 Y1 C11 155.57(18) . 1_645 ?
O35 Y1 O27 121.14(17) 1_665 1_645 ?
O35 Y1 O29 79.54(16) 1_665 . ?
O35 Y1 O36 53.19(16) 1_665 1_665 ?
O35 Y1 O28 82.76(17) 1_665 1_645 ?
O35 Y1 C36 105.80(19) 1_665 . ?
O35 Y1 C62 27.04(18) 1_665 1_665 ?
O35 Y1 C11 103.4(2) 1_665 1_645 ?
O27 Y1 O29 112.01(15) 1_645 . ?
O27 Y1 O36 74.19(16) 1_645 1_665 ?
O27 Y1 C36 94.51(18) 1_645 . ?
O27 Y1 C62 98.20(18) 1_645 1_665 ?
O27 Y1 C11 27.25(18) 1_645 1_645 ?
O32 Y1 O31 82.23(18) . . ?
O32 Y1 O35 149.19(17) . 1_665 ?
O32 Y1 O27 79.55(18) . 1_645 ?
O32 Y1 O29 115.81(17) . . ?
O32 Y1 O30 70.69(17) . . ?
O32 Y1 O36 123.38(17) . 1_665 ?
O32 Y1 O28 127.03(17) . 1_645 ?
O32 Y1 C36 93.89(19) . . ?
O32 Y1 C62 140.48(19) . 1_665 ?
O32 Y1 C11 103.3(2) . 1_645 ?
O29 Y1 C36 26.56(17) . . ?
O29 Y1 C62 101.73(19) . 1_665 ?
O29 Y1 C11 89.53(18) . 1_645 ?
O30 Y1 O35 132.03(17) . 1_665 ?
O30 Y1 O27 78.42(17) . 1_645 ?
O30 Y1 O29 52.80(16) . . ?
O30 Y1 O36 145.29(17) . 1_665 ?
O30 Y1 O28 75.93(18) . 1_645 ?
O30 Y1 C36 26.30(18) . . ?
O30 Y1 C62 148.1(2) . 1_665 ?
O30 Y1 C11 74.25(19) . 1_645 ?
O33 Y1 O31 77.28(17) . . ?
O33 Y1 O35 81.12(18) . 1_665 ?
O33 Y1 O27 106.25(17) . 1_645 ?
O33 Y1 O32 70.55(18) . . ?
O33 Y1 O29 141.74(16) . . ?
O33 Y1 O30 139.26(19) . . ?
O33 Y1 O36 70.21(18) . 1_665 ?
O33 Y1 O28 140.04(18) . 1_645 ?
O33 Y1 C36 150.75(19) . . ?
O33 Y1 C62 72.41(19) . 1_665 ?
O33 Y1 C11 127.10(19) . 1_645 ?
O36 Y1 O29 120.38(17) 1_665 . ?
O36 Y1 C36 136.80(19) 1_665 . ?
O36 Y1 C62 26.24(17) 1_665 1_665 ?
O36 Y1 C11 71.60(18) 1_665 1_645 ?
O28 Y1 O27 53.92(16) 1_645 1_645 ?
O28 Y1 O29 68.99(16) 1_645 . ?
O28 Y1 O36 70.83(17) 1_645 1_665 ?
O28 Y1 C36 69.11(19) 1_645 . ?
O28 Y1 C62 76.69(18) 1_645 1_665 ?
O28 Y1 C11 26.73(18) 1_645 1_645 ?
C62 Y1 C36 125.5(2) 1_665 . ?
C11 Y1 C36 79.75(19) 1_645 . ?
C11 Y1 C62 88.3(2) 1_645 1_665 ?
O3 Cr1 O3 180.0 2_777 . ?
O3 Cr1 O1 94.35(17) . . ?
O3 Cr1 O1 85.65(17) 2_777 . ?
O3 Cr1 O1 94.36(17) 2_777 2_777 ?
O3 Cr1 O1 85.64(17) . 2_777 ?
O3 Cr1 O2 85.93(17) 2_777 . ?
O3 Cr1 O2 94.08(17) . . ?
O3 Cr1 O2 94.07(17) 2_777 2_777 ?
O3 Cr1 O2 85.92(17) . 2_777 ?
O1 Cr1 O1 180.0 2_777 . ?
O2 Cr1 O1 93.38(18) 2_777 2_777 ?
O2 Cr1 O1 86.62(18) 2_777 . ?
O2 Cr1 O1 93.38(18) . . ?
O2 Cr1 O1 86.62(18) . 2_777 ?
O2 Cr1 O2 180.0 2_777 . ?
O15 Cr2 O15 180.0(2) 2_887 . ?
O15 Cr2 O14 93.56(17) . . ?
O15 Cr2 O14 93.56(17) 2_887 2_887 ?
O15 Cr2 O14 86.44(17) . 2_887 ?
O15 Cr2 O14 86.44(17) 2_887 . ?
O15 Cr2 O13 94.03(18) 2_887 2_887 ?
O15 Cr2 O13 85.98(18) . 2_887 ?
O15 Cr2 O13 85.97(18) 2_887 . ?
O15 Cr2 O13 94.02(18) . . ?
O14 Cr2 O14 180.0 2_887 . ?
O14 Cr2 O13 86.47(18) . 2_887 ?
O14 Cr2 O13 86.47(18) 2_887 . ?
O14 Cr2 O13 93.53(18) 2_887 2_887 ?
O14 Cr2 O13 93.53(18) . . ?
O13 Cr2 O13 180.0 . 2_887 ?
Mo3 O3 Mo1 92.01(15) . 2_777 ?
Cr1 O3 Mo1 102.30(17) . 2_777 ?
Cr1 O3 Mo3 102.77(18) . . ?
C8 O3 Mo1 118.6(4) . 2_777 ?
C8 O3 Mo3 119.7(4) . . ?
C8 O3 Cr1 117.3(4) . . ?
Mo6 O15 Mo4 91.69(14) . 2_887 ?
Cr2 O15 Mo4 102.20(18) . 2_887 ?
Cr2 O15 Mo6 101.98(17) . . ?
C3 O15 Mo4 119.8(4) . 2_887 ?
C3 O15 Mo6 119.7(4) . . ?
C3 O15 Cr2 117.1(4) . . ?
Mo5 O14 Mo6 91.82(16) 2_887 2_887 ?
Cr2 O14 Mo6 100.68(17) . 2_887 ?
Cr2 O14 Mo5 102.17(17) . 2_887 ?
C1 O14 Mo6 122.1(4) . 2_887 ?
C1 O14 Mo5 120.3(4) . 2_887 ?
C1 O14 Cr2 115.4(4) . . ?
Mo4 O13 Mo5 90.93(15) . . ?
Cr2 O13 Mo4 101.65(18) . . ?
Cr2 O13 Mo5 101.01(17) . . ?
C2 O13 Mo4 122.9(4) . . ?
C2 O13 Mo5 121.6(5) . . ?
C2 O13 Cr2 114.2(4) . . ?
Mo1 O1 Mo2 91.22(16) . . ?
Cr1 O1 Mo2 100.37(18) . . ?
Cr1 O1 Mo1 101.92(18) . . ?
C6 O1 Mo2 121.5(4) . . ?
C6 O1 Mo1 124.1(4) . . ?
C6 O1 Cr1 113.2(4) . . ?
Mo3 O6 Mo2 120.2(2) . . ?
Mo2 O2 Mo3 91.86(15) 2_777 2_777 ?
Cr1 O2 Mo2 102.30(17) . 2_777 ?
Cr1 O2 Mo3 100.83(17) . 2_777 ?
C7 O2 Mo2 119.6(4) . 2_777 ?
C7 O2 Mo3 123.2(4) . 2_777 ?
C7 O2 Cr1 114.8(4) . . ?
Mo2 O9 Mo1 120.6(2) . . ?
Mo3 O12 Mo1 118.2(2) . 2_777 ?
Mo5 O21 Mo4 120.4(2) . . ?
Mo6 O24 Mo4 118.4(2) . 2_887 ?
Mo6 O18 Mo5 120.0(2) . . ?
Y1 O31 H31A 125.6 . . ?
Y1 O31 H31B 122.8 . . ?
H31A O31 H31B 104.1 . . ?
C62 O35 Y1 94.7(4) . 1_445 ?
C26 N2 C29 120.7(5) . . ?
C27 N2 C29 119.7(6) . . ?
C27 N2 C26 119.5(5) . . ?
C11 O27 Y1 91.9(4) . 1_465 ?
Y1 O32 H32A 127.8 . . ?
Y1 O32 H32B 127.8 . . ?
H32A O32 H32B 104.5 . . ?
C36 O29 Y1 88.4(4) . . ?
C36 O30 Y1 97.2(4) . . ?
C37 O33 Y1 140.0(5) . . ?
C19 N1 C18 120.2(6) . . ?
C23 N1 C19 120.5(6) . . ?
C23 N1 C18 119.3(6) . . ?
C45 N3 C44 120.6(6) . . ?
C49 N3 C45 120.4(6) . . ?
C49 N3 C44 119.0(6) . . ?
C62 O36 Y1 91.0(4) . 1_445 ?
C53 N4 C52 121.6(6) . . ?
C53 N4 C55 120.0(5) . . ?
C52 N4 C55 118.4(5) . . ?
C11 O28 Y1 93.4(4) . 1_465 ?
C31 C30 C29 119.2(6) . . ?
C35 C30 C31 120.0(6) . . ?
C35 C30 C29 120.8(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(6) . . ?
C48 C47 C50 119.8(6) . . ?
C46 C47 C50 121.6(6) . . ?
C46 C47 C48 118.6(6) . . ?
C25 C24 C21 121.9(6) . . ?
C28 C24 C25 118.4(6) . . ?
C28 C24 C21 119.7(6) . . ?
C57 C56 C55 121.1(6) . . ?
C57 C56 C61 119.2(6) . . ?
C61 C56 C55 119.8(6) . . ?
C22 C21 C24 119.7(6) . . ?
C20 C21 C24 122.6(6) . . ?
C20 C21 C22 117.7(6) . . ?
C51 C50 C47 122.1(6) . . ?
C54 C50 C47 120.8(6) . . ?
C54 C50 C51 117.1(6) . . ?
C32 C33 C36 119.0(6) . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 C36 120.8(6) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(7) . . ?
C32 C31 H31 120.2 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32 119.8 . . ?
N1 C19 H19 119.6 . . ?
N1 C19 C20 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
N2 C29 C30 112.7(5) . . ?
N2 C29 H29A 109.0 . . ?
N2 C29 H29B 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(7) . . ?
C49 C48 H48 120.0 . . ?
N4 C53 H53 120.3 . . ?
N4 C53 C54 119.5(6) . . ?
C54 C53 H53 120.3 . . ?
C58 C59 C62 120.6(6) . . ?
C60 C59 C58 118.3(7) . . ?
C60 C59 C62 120.9(6) . . ?
C43 C38 C37 120.0(6) . . ?
C43 C38 C39 119.8(6) . . ?
C39 C38 C37 120.1(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
N3 C45 H45 119.4 . . ?
N3 C45 C46 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C5 O25 H25A 109.5 . . ?
N3 C44 H44A 109.2 . . ?
N3 C44 H44B 109.2 . . ?
N3 C44 C41 111.9(6) . . ?
H44A C44 H44B 107.9 . . ?
C41 C44 H44A 109.2 . . ?
C41 C44 H44B 109.2 . . ?
O29 C36 Y1 65.1(3) . . ?
O29 C36 C33 120.6(6) . . ?
O30 C36 Y1 56.5(3) . . ?
O30 C36 O29 121.3(6) . . ?
O30 C36 C33 118.0(6) . . ?
C33 C36 Y1 172.8(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(6) . . ?
C52 C51 H51 119.5 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.1(7) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C43 C42 C41 118.8(6) . . ?
C50 C54 H54 119.5 . . ?
C53 C54 C50 121.1(6) . . ?
C53 C54 H54 119.5 . . ?
C42 C41 C44 119.2(6) . . ?
C40 C41 C44 121.0(6) . . ?
C40 C41 C42 119.8(6) . . ?
C41 C40 H40 119.6 . . ?
C41 C40 C39 120.9(6) . . ?
C39 C40 H40 119.6 . . ?
C17 C12 C13 120.2(6) . . ?
C17 C12 C11 120.6(7) . . ?
C13 C12 C11 119.1(6) . . ?
N4 C52 H52 120.1 . . ?
C51 C52 N4 119.7(6) . . ?
C51 C52 H52 120.1 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0(7) . . ?
C34 C35 H35 120.0 . . ?
C24 C28 H28 120.1 . . ?
C24 C28 C27 119.8(7) . . ?
C27 C28 H28 120.1 . . ?
O33 C37 C38 115.8(6) . . ?
O34 C37 O33 124.6(6) . . ?
O34 C37 C38 119.5(6) . . ?
C38 C43 C42 120.9(6) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
N4 C55 C56 111.9(5) . . ?
N4 C55 H55A 109.2 . . ?
N4 C55 H55B 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.0 . . ?
N2 C26 C25 121.2(6) . . ?
N2 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N3 C49 C48 120.2(6) . . ?
N3 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C59 C58 H58 119.2 . . ?
C57 C58 C59 121.7(6) . . ?
C57 C58 H58 119.2 . . ?
C47 C46 H46 120.2 . . ?
C45 C46 C47 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C38 C39 C40 119.7(6) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C16 C15 C18 120.5(6) . . ?
C14 C15 C16 119.6(6) . . ?
C14 C15 C18 119.9(7) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(6) . . ?
C58 C57 H57 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
N1 C18 C15 113.0(5) . . ?
N1 C18 H18A 109.0 . . ?
N1 C18 H18B 109.0 . . ?
C15 C18 H18A 109.0 . . ?
C15 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N1 C23 C22 120.8(6) . . ?
N1 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O35 C62 Y1 58.2(4) . 1_445 ?
O35 C62 C59 118.6(6) . . ?
O36 C62 Y1 62.8(4) . 1_445 ?
O36 C62 O35 120.7(7) . . ?
O36 C62 C59 120.7(6) . . ?
C59 C62 Y1 175.0(5) . 1_445 ?
N2 C27 C28 121.7(6) . . ?
N2 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C56 C61 H61 119.8 . . ?
C60 C61 C56 120.4(6) . . ?
C60 C61 H61 119.8 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(6) . . ?
C61 C60 H60 119.9 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O27 C11 Y1 60.9(4) . 1_465 ?
O27 C11 C12 121.1(6) . . ?
O28 C11 Y1 59.8(4) . 1_465 ?
O28 C11 O27 120.5(6) . . ?
O28 C11 C12 118.2(6) . . ?
C12 C11 Y1 171.0(5) . 1_465 ?
C6 C9 C8 112.0(8) . . ?
C6 C9 C10 107.3(7) . . ?
C6 C9 C7 111.7(7) . . ?
C10 C9 C8 107.1(7) . . ?
C7 C9 C8 112.3(7) . . ?
C7 C9 C10 105.9(7) . . ?
C3 C4 C5 107.1(7) . . ?
C3 C4 C1 113.2(7) . . ?
C2 C4 C5 106.3(7) . . ?
C2 C4 C3 113.2(7) . . ?
C2 C4 C1 111.3(8) . . ?
C1 C4 C5 105.1(7) . . ?
O25 C5 C4 111.8(8) . . ?
O25 C5 H5A 109.3 . . ?
O25 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
O3 C8 C9 112.7(6) . . ?
O3 C8 H8A 109.0 . . ?
O3 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O1 C6 C9 115.1(7) . . ?
O1 C6 H6A 108.5 . . ?
O1 C6 H6B 108.5 . . ?
C9 C6 H6A 108.5 . . ?
C9 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C9 C10 H10 123.0 . . ?
C9 C10 H10A 123.1 . . ?
O26 C10 C9 114.0(8) . . ?
O26 C10 H10 123.0 . . ?
O26' C10 C9 113.9(12) . . ?
O26' C10 H10A 123.1 . . ?
O15 C3 C4 111.8(7) . . ?
O15 C3 H3A 109.3 . . ?
O15 C3 H3B 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
O13 C2 C4 114.7(7) . . ?
O13 C2 H2A 108.6 . . ?
O13 C2 H2B 108.6 . . ?
C4 C2 H2A 108.6 . . ?
C4 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
O2 C7 C9 114.3(7) . . ?
O2 C7 H7A 108.7 . . ?
O2 C7 H7B 108.7 . . ?
C9 C7 H7A 108.7 . . ?
C9 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O14 C1 C4 113.2(6) . . ?
O14 C1 H1A 108.9 . . ?
O14 C1 H1B 108.9 . . ?
C4 C1 H1A 108.9 . . ?
C4 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C10 O26 H26A 109.5 . . ?
C10 O26' H26' 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo2 O1 2.359(4) . ?
Mo2 O6 1.933(4) . ?
Mo2 O2 2.306(4) 2_777 ?
Mo2 O9 1.921(4) . ?
Mo2 O5 1.706(5) . ?
Mo2 O10 1.712(5) . ?
Mo4 O15 2.328(4) 2_887 ?
Mo4 O13 2.333(4) . ?
Mo4 O21 1.932(4) . ?
Mo4 O24 1.944(4) 2_887 ?
Mo4 O20 1.710(5) . ?
Mo4 O16 1.713(5) . ?
Mo6 O15 2.299(4) . ?
Mo6 O14 2.332(4) 2_887 ?
Mo6 O24 1.921(5) . ?
Mo6 O18 1.927(4) . ?
Mo6 O19 1.717(5) . ?
Mo6 O23 1.714(5) . ?
Mo1 O3 2.323(4) 2_777 ?
Mo1 O1 2.325(4) . ?
Mo1 O9 1.933(5) . ?
Mo1 O12 1.942(5) 2_777 ?
Mo1 O4 1.711(5) . ?
Mo1 O8 1.707(5) . ?
Mo5 O14 2.326(4) 2_887 ?
Mo5 O13 2.353(4) . ?
Mo5 O21 1.918(5) . ?
Mo5 O18 1.935(4) . ?
Mo5 O22 1.715(5) . ?
Mo5 O17 1.703(5) . ?
Mo3 O3 2.294(4) . ?
Mo3 O6 1.922(4) . ?
Mo3 O2 2.344(4) 2_777 ?
Mo3 O12 1.929(5) . ?
Mo3 O7 1.713(4) . ?
Mo3 O11 1.713(5) . ?
Y1 O31 2.372(5) . ?
Y1 O35 2.405(5) 1_665 ?
Y1 O27 2.451(5) 1_645 ?
Y1 O32 2.339(5) . ?
Y1 O29 2.566(5) . ?
Y1 O30 2.376(5) . ?
Y1 O33 2.307(5) . ?
Y1 O36 2.506(5) 1_665 ?
Y1 O28 2.429(5) 1_645 ?
Y1 C36 2.828(6) . ?
Y1 C62 2.819(8) 1_665 ?
Y1 C11 2.804(7) 1_645 ?
Cr1 O3 1.959(4) . ?
Cr1 O3 1.959(4) 2_777 ?
Cr1 O1 1.969(4) . ?
Cr1 O1 1.969(4) 2_777 ?
Cr1 O2 1.966(4) 2_777 ?
Cr1 O2 1.966(4) . ?
Cr2 O15 1.958(4) . ?
Cr2 O15 1.958(4) 2_887 ?
Cr2 O14 1.964(4) . ?
Cr2 O14 1.964(4) 2_887 ?
Cr2 O13 1.971(4) . ?
Cr2 O13 1.971(4) 2_887 ?
O3 C8 1.441(10) . ?
O15 C3 1.479(9) . ?
O14 C1 1.486(10) . ?
O13 C2 1.482(10) . ?
O1 C6 1.504(10) . ?
O2 C7 1.478(9) . ?
O31 H31A 0.8783 . ?
O31 H31B 0.8775 . ?
O35 C62 1.286(8) . ?
N2 C29 1.497(8) . ?
N2 C26 1.353(8) . ?
N2 C27 1.330(9) . ?
O27 C11 1.285(9) . ?
O32 H32A 0.8863 . ?
O32 H32B 0.8858 . ?
O29 C36 1.265(8) . ?
O30 C36 1.263(8) . ?
O33 C37 1.269(8) . ?
N1 C19 1.349(9) . ?
N1 C18 1.488(8) . ?
N1 C23 1.341(9) . ?
N3 C45 1.354(9) . ?
N3 C44 1.515(8) . ?
N3 C49 1.348(9) . ?
O36 C62 1.246(8) . ?
O34 C37 1.261(8) . ?
N4 C53 1.331(8) . ?
N4 C52 1.367(8) . ?
N4 C55 1.471(8) . ?
O28 C11 1.264(8) . ?
C30 C31 1.392(10) . ?
C30 C29 1.501(9) . ?
C30 C35 1.386(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(9) . ?
C25 C26 1.383(9) . ?
C47 C50 1.488(9) . ?
C47 C48 1.391(9) . ?
C47 C46 1.385(9) . ?
C24 C21 1.472(9) . ?
C24 C28 1.377(9) . ?
C56 C55 1.520(9) . ?
C56 C57 1.380(9) . ?
C56 C61 1.399(9) . ?
C21 C22 1.401(9) . ?
C21 C20 1.391(9) . ?
C50 C51 1.398(9) . ?
C50 C54 1.385(9) . ?
C33 C32 1.384(9) . ?
C33 C36 1.502(9) . ?
C33 C34 1.383(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(9) . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.361(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C49 1.378(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(9) . ?
C59 C58 1.395(10) . ?
C59 C62 1.495(10) . ?
C59 C60 1.393(9) . ?
C38 C37 1.512(9) . ?
C38 C43 1.379(10) . ?
C38 C39 1.389(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(9) . ?
O25 H25A 0.8400 . ?
O25 C5 1.445(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C41 1.524(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.355(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(9) . ?
C17 C12 1.381(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.407(9) . ?
C42 C43 1.404(10) . ?
C54 H54 0.9500 . ?
C41 C40 1.375(9) . ?
C40 H40 0.9500 . ?
C40 C39 1.397(9) . ?
C12 C13 1.385(10) . ?
C12 C11 1.495(9) . ?
C52 H52 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.383(9) . ?
C43 H43 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C49 H49 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.367(10) . ?
C46 H46 0.9500 . ?
C39 H39 0.9500 . ?
C15 C18 1.512(9) . ?
C15 C14 1.388(10) . ?
C57 H57 0.9500 . ?
C34 H34 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.388(10) . ?
C60 H60 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(10) . ?
C13 H13 0.9500 . ?
C9 C8 1.563(12) . ?
C9 C6 1.516(12) . ?
C9 C10 1.538(12) . ?
C9 C7 1.529(12) . ?
C4 C5 1.559(12) . ?
C4 C3 1.534(11) . ?
C4 C2 1.524(12) . ?
C4 C1 1.543(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 O26 1.389(12) . ?
C10 O26' 1.417(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O26 H26A 0.8400 . ?
O26' H26' 0.8400 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo2 O1 C6 C9 -123.3(7) . . . . ?
Mo2 O2 C7 C9 120.7(6) 2_777 . . . ?
Mo4 O15 C3 C4 -124.7(6) 2_887 . . . ?
Mo4 O13 C2 C4 123.1(6) . . . . ?
Mo6 O15 C3 C4 123.8(6) . . . . ?
Mo6 O14 C1 C4 -123.5(6) 2_887 . . . ?
Mo1 O3 C8 C9 -126.3(6) 2_777 . . . ?
Mo1 O1 C6 C9 120.3(6) . . . . ?
Mo5 O14 C1 C4 122.3(6) 2_887 . . . ?
Mo5 O13 C2 C4 -122.0(7) . . . . ?
Mo3 O3 C8 C9 122.8(6) . . . . ?
Mo3 O2 C7 C9 -124.8(6) 2_777 . . . ?
Y1 O35 C62 O36 -6.4(7) 1_445 . . . ?
Y1 O35 C62 C59 175.5(5) 1_445 . . . ?
Y1 O27 C11 O28 -5.2(7) 1_465 . . . ?
Y1 O27 C11 C12 169.8(6) 1_465 . . . ?
Y1 O29 C36 O30 -5.1(7) . . . . ?
Y1 O29 C36 C33 175.1(6) . . . . ?
Y1 O30 C36 O29 5.5(7) . . . . ?
Y1 O30 C36 C33 -174.6(5) . . . . ?
Y1 O33 C37 O34 6.3(12) . . . . ?
Y1 O33 C37 C38 -175.9(5) . . . . ?
Y1 O36 C62 O35 6.1(7) 1_445 . . . ?
Y1 O36 C62 C59 -175.8(6) 1_445 . . . ?
Y1 O28 C11 O27 5.3(7) 1_465 . . . ?
Y1 O28 C11 C12 -169.9(5) 1_465 . . . ?
Cr1 O3 C8 C9 -2.6(8) . . . . ?
Cr1 O1 C6 C9 -3.8(9) . . . . ?
Cr1 O2 C7 C9 -1.5(8) . . . . ?
Cr2 O15 C3 C4 -0.3(8) . . . . ?
Cr2 O14 C1 C4 -0.9(8) . . . . ?
Cr2 O13 C2 C4 -0.5(9) . . . . ?
N1 C19 C20 C21 2.1(10) . . . . ?
N3 C45 C46 C47 -0.5(10) . . . . ?
N3 C44 C41 C42 95.5(8) . . . . ?
N3 C44 C41 C40 -87.3(8) . . . . ?
N4 C53 C54 C50 0.0(10) . . . . ?
C30 C31 C32 C33 -1.6(10) . . . . ?
C30 C35 C34 C33 0.3(10) . . . . ?
C25 C24 C21 C22 146.3(7) . . . . ?
C25 C24 C21 C20 -35.9(10) . . . . ?
C25 C24 C28 C27 -0.2(10) . . . . ?
C47 C50 C51 C52 -176.9(6) . . . . ?
C47 C50 C54 C53 176.8(6) . . . . ?
C47 C48 C49 N3 0.9(11) . . . . ?
C24 C25 C26 N2 2.3(10) . . . . ?
C24 C21 C22 C23 173.1(6) . . . . ?
C24 C21 C20 C19 -175.1(6) . . . . ?
C24 C28 C27 N2 0.5(11) . . . . ?
C56 C61 C60 C59 -0.3(11) . . . . ?
C21 C24 C28 C27 178.5(6) . . . . ?
C21 C22 C23 N1 2.0(10) . . . . ?
C50 C47 C48 C49 179.3(6) . . . . ?
C50 C47 C46 C45 -179.5(6) . . . . ?
C50 C51 C52 N4 0.0(10) . . . . ?
C31 C30 C29 N2 86.5(7) . . . . ?
C31 C30 C35 C34 -2.6(10) . . . . ?
C32 C33 C36 O29 -28.7(10) . . . . ?
C32 C33 C36 O30 151.5(6) . . . . ?
C32 C33 C34 C35 1.3(10) . . . . ?
C19 N1 C18 C15 85.5(8) . . . . ?
C19 N1 C23 C22 2.9(9) . . . . ?
C29 N2 C26 C25 -179.7(6) . . . . ?
C29 N2 C27 C28 178.3(6) . . . . ?
C29 C30 C31 C32 -176.0(6) . . . . ?
C29 C30 C35 C34 176.6(6) . . . . ?
C48 C47 C50 C51 149.4(6) . . . . ?
C48 C47 C50 C54 -29.6(9) . . . . ?
C48 C47 C46 C45 1.5(10) . . . . ?
C53 N4 C52 C51 -2.3(10) . . . . ?
C53 N4 C55 C56 -101.3(7) . . . . ?
C59 C58 C57 C56 -1.2(11) . . . . ?
C22 C21 C20 C19 2.7(9) . . . . ?
C45 N3 C44 C41 -64.0(8) . . . . ?
C45 N3 C49 C48 0.2(10) . . . . ?
C44 N3 C45 C46 -178.6(6) . . . . ?
C44 N3 C49 C48 178.4(6) . . . . ?
C44 C41 C40 C39 -175.2(6) . . . . ?
C36 C33 C32 C31 -177.8(6) . . . . ?
C36 C33 C34 C35 178.4(6) . . . . ?
C51 C50 C54 C53 -2.1(10) . . . . ?
C17 C16 C15 C18 176.9(6) . . . . ?
C17 C16 C15 C14 -1.7(10) . . . . ?
C17 C12 C13 C14 -2.7(10) . . . . ?
C17 C12 C11 O27 -12.9(10) . . . . ?
C17 C12 C11 O28 162.3(6) . . . . ?
C16 C17 C12 C13 4.8(10) . . . . ?
C16 C17 C12 C11 -173.1(6) . . . . ?
C16 C15 C18 N1 70.2(8) . . . . ?
C16 C15 C14 C13 3.8(10) . . . . ?
C42 C41 C40 C39 2.0(11) . . . . ?
C54 C50 C51 C52 2.1(10) . . . . ?
C41 C42 C43 C38 -0.9(10) . . . . ?
C41 C40 C39 C38 0.2(11) . . . . ?
C12 C17 C16 C15 -2.6(10) . . . . ?
C52 N4 C53 C54 2.3(9) . . . . ?
C52 N4 C55 C56 80.5(7) . . . . ?
C35 C30 C31 C32 3.2(9) . . . . ?
C35 C30 C29 N2 -92.7(7) . . . . ?
C28 C24 C21 C22 -32.4(9) . . . . ?
C28 C24 C21 C20 145.4(7) . . . . ?
C37 C38 C43 C42 -173.2(6) . . . . ?
C37 C38 C39 C40 173.6(6) . . . . ?
C43 C38 C37 O33 13.5(10) . . . . ?
C43 C38 C37 O34 -168.6(7) . . . . ?
C43 C38 C39 C40 -2.7(11) . . . . ?
C43 C42 C41 C44 175.6(6) . . . . ?
C43 C42 C41 C40 -1.6(10) . . . . ?
C55 N4 C53 C54 -175.8(6) . . . . ?
C55 N4 C52 C51 175.8(6) . . . . ?
C55 C56 C57 C58 -179.1(6) . . . . ?
C55 C56 C61 C60 179.8(6) . . . . ?
C20 C21 C22 C23 -4.7(9) . . . . ?
C26 N2 C29 C30 -45.4(9) . . . . ?
C26 N2 C27 C28 0.5(10) . . . . ?
C26 C25 C24 C21 -179.9(6) . . . . ?
C26 C25 C24 C28 -1.2(10) . . . . ?
C49 N3 C45 C46 -0.4(10) . . . . ?
C49 N3 C44 C41 117.9(7) . . . . ?
C58 C59 C62 O35 167.7(6) . . . . ?
C58 C59 C62 O36 -10.4(10) . . . . ?
C58 C59 C60 C61 0.6(10) . . . . ?
C46 C47 C50 C51 -29.6(9) . . . . ?
C46 C47 C50 C54 151.5(6) . . . . ?
C46 C47 C48 C49 -1.7(10) . . . . ?
C39 C38 C37 O33 -162.7(7) . . . . ?
C39 C38 C37 O34 15.2(10) . . . . ?
C39 C38 C43 C42 3.1(11) . . . . ?
C15 C14 C13 C12 -1.7(11) . . . . ?
C57 C56 C55 N4 -104.4(7) . . . . ?
C57 C56 C61 C60 -0.8(10) . . . . ?
C34 C33 C32 C31 -0.6(10) . . . . ?
C34 C33 C36 O29 154.1(7) . . . . ?
C34 C33 C36 O30 -25.7(9) . . . . ?
C18 N1 C19 C20 173.5(6) . . . . ?
C18 N1 C23 C22 -175.6(6) . . . . ?
C18 C15 C14 C13 -174.8(6) . . . . ?
C23 N1 C19 C20 -5.0(9) . . . . ?
C23 N1 C18 C15 -96.0(7) . . . . ?
C62 C59 C58 C57 175.8(7) . . . . ?
C62 C59 C60 C61 -175.0(7) . . . . ?
C27 N2 C29 C30 136.8(6) . . . . ?
C27 N2 C26 C25 -2.0(10) . . . . ?
C61 C56 C55 N4 75.0(8) . . . . ?
C61 C56 C57 C58 1.5(10) . . . . ?
C60 C59 C58 C57 0.2(11) . . . . ?
C60 C59 C62 O35 -16.8(10) . . . . ?
C60 C59 C62 O36 165.0(7) . . . . ?
C14 C15 C18 N1 -111.3(7) . . . . ?
C13 C12 C11 O27 169.2(7) . . . . ?
C13 C12 C11 O28 -15.6(10) . . . . ?
C11 C12 C13 C14 175.3(6) . . . . ?
C5 C4 C3 O15 179.7(7) . . . . ?
C5 C4 C2 O13 -178.0(7) . . . . ?
C5 C4 C1 O14 179.4(6) . . . . ?
C8 C9 C6 O1 65.8(9) . . . . ?
C8 C9 C10 O26 -58.8(11) . . . . ?
C8 C9 C10 O26' 55.3(12) . . . . ?
C8 C9 C7 O2 -62.2(9) . . . . ?
C6 C9 C8 O3 -61.8(9) . . . . ?
C6 C9 C10 O26 -179.2(9) . . . . ?
C6 C9 C10 O26' -65.1(13) . . . . ?
C6 C9 C7 O2 64.6(9) . . . . ?
C10 C9 C8 O3 -179.2(7) . . . . ?
C10 C9 C6 O1 -177.0(7) . . . . ?
C10 C9 C7 O2 -178.9(6) . . . . ?
C3 C4 C5 O25 -59.3(10) . . . . ?
C3 C4 C2 O13 64.6(10) . . . . ?
C3 C4 C1 O14 -64.0(9) . . . . ?
C2 C4 C5 O25 179.4(8) . . . . ?
C2 C4 C3 O15 -63.5(9) . . . . ?
C2 C4 C1 O14 64.8(9) . . . . ?
C7 C9 C8 O3 64.9(9) . . . . ?
C7 C9 C6 O1 -61.3(10) . . . . ?
C7 C9 C10 O26 61.3(11) . . . . ?
C7 C9 C10 O26' 175.4(10) . . . . ?
C1 C4 C5 O25 61.4(10) . . . . ?
C1 C4 C3 O15 64.3(9) . . . . ?
C1 C4 C2 O13 -64.1(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.966 0.500 849.2 260.7 '26 H2O'
2 0.344 -0.042 0.150 7.2 5.4 ?
3 0.656 0.042 0.850 7.2 5.4 ?
