#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501404.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_4501404
loop_
_publ_author_name
'Qian, Su-Yan'
'Zhou, Hu'
'Yuan, Ai-Hua'
'Song, You'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Five Novel
 Octacyanometallate-Based Lanthanide Complexes with Helical Chains
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5676
_journal_paper_doi               10.1021/cg201217a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C39 H51 Mo N15 O5 Pr, C3 H7 N O, 2(H2 O) '
_chemical_formula_sum            'C42 H62 Mo N16 O8 Pr'
_chemical_formula_weight         1155.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.795(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9844(12)
_cell_length_b                   18.950(2)
_cell_length_c                   23.4842(16)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.40
_cell_volume                     6130.8(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47029
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.657
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         12037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.07P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                9475
_reflns_number_total             12037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201217a_si_005.cif
_cod_data_source_block           yah164
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6130.9(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4501404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8583(3) 1.0922(2) 0.6262(2) 0.0408(10) Uani 1 1 d . . .
C2 C 0.8411(3) 1.1930(2) 0.6943(2) 0.0470(11) Uani 1 1 d . . .
C3 C 0.8161(3) 1.2866(2) 0.60517(19) 0.0362(9) Uani 1 1 d . . .
C4 C 0.9932(3) 1.2749(2) 0.7289(2) 0.0394(9) Uani 1 1 d . . .
C5 C 0.9826(3) 1.2731(2) 0.6168(2) 0.0406(10) Uani 1 1 d . . .
C6 C 1.0052(3) 1.1403(2) 0.6302(2) 0.0382(9) Uani 1 1 d . . .
C7 C 0.8237(3) 1.1884(2) 0.5334(2) 0.0392(9) Uani 1 1 d . . .
C8 C 1.0166(3) 1.1461(2) 0.7430(2) 0.0403(10) Uani 1 1 d . . .
C9 C 0.6578(3) 0.9985(2) 0.6260(2) 0.0365(9) Uani 1 1 d . . .
H9 H 0.7116 1.0276 0.6532 0.044 Uiso 1 1 calc R . .
C10 C 0.5765(3) 1.0082(2) 0.6259(2) 0.0428(10) Uani 1 1 d . . .
C11 C 0.4960(3) 0.9647(2) 0.5853(2) 0.0352(9) Uani 1 1 d . . .
C12 C 0.4968(3) 0.9116(2) 0.5448(2) 0.0427(10) Uani 1 1 d . . .
C20 C 0.5780(3) 0.9019(2) 0.5449(2) 0.0410(10) Uani 1 1 d . . .
N9 N 0.6585(2) 0.94539(18) 0.58555(16) 0.0344(7) Uani 1 1 d . . .
C13 C 0.4135(3) 0.8668(2) 0.4999(2) 0.0403(9) Uani 1 1 d . . .
H13 H 0.3571 0.8730 0.4973 0.048 Uiso 1 1 calc R . .
C14 C 0.4186(3) 0.8145(2) 0.4609(2) 0.0403(9) Uani 1 1 d . . .
H14 H 0.3673 0.7830 0.4353 0.048 Uiso 1 1 calc R . .
C15 C 0.4989(3) 0.8082(2) 0.4592(2) 0.0388(9) Uani 1 1 d . . .
C16 C 0.5000(3) 0.7586(2) 0.4148(2) 0.0407(10) Uani 1 1 d . . .
C17 C 0.5772(3) 0.7597(3) 0.4127(2) 0.0485(11) Uani 1 1 d . . .
C18 C 0.6606(3) 0.8039(2) 0.4606(2) 0.0353(9) Uani 1 1 d . . .
H18 H 0.7149 0.8015 0.4602 0.042 Uiso 1 1 calc R . .
C19 C 0.5799(3) 0.8527(2) 0.5041(2) 0.0353(9) Uani 1 1 d . . .
C21 C 0.5862(3) 1.0675(2) 0.6734(3) 0.0451(10) Uani 1 1 d . . .
H21A H 0.5275 1.0948 0.6492 0.068 Uiso 1 1 calc R . .
H21B H 0.6398 1.0973 0.6858 0.068 Uiso 1 1 calc R . .
H21C H 0.5974 1.0477 0.7152 0.068 Uiso 1 1 calc R . .
C22 C 0.4101(3) 0.9776(3) 0.5900(2) 0.0447(10) Uani 1 1 d . . .
H22A H 0.3642 1.0089 0.5530 0.067 Uiso 1 1 calc R . .
H22B H 0.4337 0.9984 0.6346 0.067 Uiso 1 1 calc R . .
H22C H 0.3790 0.9335 0.5854 0.067 Uiso 1 1 calc R . .
C23 C 0.4192(3) 0.7063(3) 0.3702(2) 0.0483(11) Uani 1 1 d . . .
H23A H 0.3779 0.7235 0.3228 0.072 Uiso 1 1 calc R . .
H23B H 0.3820 0.7005 0.3887 0.072 Uiso 1 1 calc R . .
H23C H 0.4465 0.6617 0.3707 0.072 Uiso 1 1 calc R . .
C24 C 0.5868(3) 0.7150(2) 0.3624(2) 0.0448(10) Uani 1 1 d . . .
H24A H 0.5657 0.6676 0.3612 0.067 Uiso 1 1 calc R . .
H24B H 0.6534 0.7144 0.3785 0.067 Uiso 1 1 calc R . .
H24C H 0.5472 0.7350 0.3161 0.067 Uiso 1 1 calc R . .
C25 C 0.9498(3) 0.9483(2) 0.7916(2) 0.0484(11) Uani 1 1 d . . .
H25 H 1.0043 0.9229 0.8034 0.058 Uiso 1 1 calc R . .
C26 C 1.0420(3) 0.9933(3) 0.9114(3) 0.0543(13) Uani 1 1 d . . .
H26A H 1.0600 0.9476 0.9332 0.082 Uiso 1 1 calc R . .
H26B H 1.0316 1.0248 0.9384 0.082 Uiso 1 1 calc R . .
H26C H 1.0929 1.0113 0.9092 0.082 Uiso 1 1 calc R . .
C27 C 0.8707(4) 1.0321(3) 0.8244(3) 0.0586(14) Uani 1 1 d . . .
H27A H 0.8838 1.0804 0.8202 0.088 Uiso 1 1 calc R . .
H27B H 0.8631 1.0281 0.8617 0.088 Uiso 1 1 calc R . .
H27C H 0.8121 1.0171 0.7811 0.088 Uiso 1 1 calc R . .
C28 C 0.8509(3) 0.9811(2) 0.5010(2) 0.0320(8) Uani 1 1 d . . .
H28 H 0.8996 1.0065 0.5398 0.038 Uiso 1 1 calc R . .
C29 C 0.7537(3) 0.9600(2) 0.3723(2) 0.0396(9) Uani 1 1 d . . .
H29A H 0.7501 0.9114 0.3823 0.059 Uiso 1 1 calc R . .
H29B H 0.7690 0.9624 0.3389 0.059 Uiso 1 1 calc R . .
H29C H 0.6924 0.9825 0.3531 0.059 Uiso 1 1 calc R . .
C30 C 0.8881(3) 1.0523(2) 0.4326(2) 0.0447(10) Uani 1 1 d . . .
H30A H 0.8888 1.0941 0.4561 0.067 Uiso 1 1 calc R . .
H30B H 0.8593 1.0629 0.3842 0.067 Uiso 1 1 calc R . .
H30C H 0.9533 1.0359 0.4547 0.067 Uiso 1 1 calc R . .
C31 C 0.9462(3) 0.7604(2) 0.5989(2) 0.0332(8) Uani 1 1 d . . .
H31 H 0.9790 0.7382 0.6424 0.040 Uiso 1 1 calc R . .
C32 C 0.9371(3) 0.7937(3) 0.4945(2) 0.0501(11) Uani 1 1 d . . .
H32A H 0.8846 0.8221 0.4864 0.075 Uiso 1 1 calc R . .
H32B H 0.9126 0.7603 0.4570 0.075 Uiso 1 1 calc R . .
H32C H 0.9845 0.8234 0.4966 0.075 Uiso 1 1 calc R . .
C33 C 1.0700(3) 0.7144(3) 0.5834(2) 0.0457(11) Uani 1 1 d . . .
H33A H 1.1229 0.7287 0.6298 0.069 Uiso 1 1 calc R . .
H33B H 1.0869 0.7227 0.5515 0.069 Uiso 1 1 calc R . .
H33C H 1.0572 0.6651 0.5836 0.069 Uiso 1 1 calc R . .
C34 C 0.7658(3) 0.7635(2) 0.6932(2) 0.0408(9) Uani 1 1 d . . .
H34 H 0.8048 0.7251 0.7005 0.049 Uiso 1 1 calc R . .
C35 C 0.6782(3) 0.8314(3) 0.7297(2) 0.0490(11) Uani 1 1 d . . .
H35A H 0.7258 0.8680 0.7547 0.073 Uiso 1 1 calc R . .
H35B H 0.6473 0.8219 0.7524 0.073 Uiso 1 1 calc R . .
H35C H 0.6304 0.8465 0.6823 0.073 Uiso 1 1 calc R . .
C36 C 0.7387(3) 0.7107(3) 0.7788(2) 0.0508(12) Uani 1 1 d . . .
H36A H 0.7284 0.6652 0.7574 0.076 Uiso 1 1 calc R . .
H36B H 0.6925 0.7177 0.7894 0.076 Uiso 1 1 calc R . .
H36C H 0.8033 0.7130 0.8213 0.076 Uiso 1 1 calc R . .
C37 C 1.0586(3) 0.9620(2) 0.7048(2) 0.0441(10) Uani 1 1 d . . .
H37 H 1.0452 1.0046 0.7171 0.053 Uiso 1 1 calc R . .
C38 C 1.2292(4) 0.9793(3) 0.8023(3) 0.0679(16) Uani 1 1 d . . .
H38A H 1.2445 1.0186 0.7846 0.102 Uiso 1 1 calc R . .
H38B H 1.2859 0.9504 0.8311 0.102 Uiso 1 1 calc R . .
H38C H 1.2081 0.9963 0.8298 0.102 Uiso 1 1 calc R . .
C39 C 1.1777(3) 0.8681(2) 0.7332(2) 0.0426(10) Uani 1 1 d . . .
H39B H 1.2419 0.8699 0.7445 0.064 Uiso 1 1 calc R . .
H39C H 1.1325 0.8541 0.6851 0.064 Uiso 1 1 calc R . .
H39A H 1.1761 0.8347 0.7632 0.064 Uiso 1 1 calc R . .
C40 C 0.5138(6) 0.5994(5) 0.6721(4) 0.050(2) Uani 0.532(4) 1 d P A 1
H40 H 0.5009 0.5999 0.7055 0.060 Uiso 0.532(4) 1 calc PR A 1
C41 C 0.5040(6) 0.6588(5) 0.5739(5) 0.054(2) Uani 0.532(4) 1 d P A 1
H41A H 0.5681 0.6438 0.5906 0.082 Uiso 0.532(4) 1 calc PR A 1
H41B H 0.4936 0.7062 0.5563 0.082 Uiso 0.532(4) 1 calc PR A 1
H41C H 0.4569 0.6280 0.5370 0.082 Uiso 0.532(4) 1 calc PR A 1
C42 C 0.4442(6) 0.7229(5) 0.6242(4) 0.052(2) Uani 0.532(4) 1 d P A 1
H42A H 0.3878 0.7141 0.6233 0.078 Uiso 0.532(4) 1 calc PR A 1
H42B H 0.4248 0.7442 0.5807 0.078 Uiso 0.532(4) 1 calc PR A 1
H42C H 0.4872 0.7542 0.6623 0.078 Uiso 0.532(4) 1 calc PR A 1
C43 C 0.7699(7) 0.6483(5) 0.5339(5) 0.046(2) Uani 0.468(4) 1 d P A 2
H43 H 0.7823 0.6924 0.5549 0.055 Uiso 0.468(4) 1 calc PR A 2
C44 C 0.6474(7) 0.6249(6) 0.5498(5) 0.056(3) Uani 0.468(4) 1 d P A 2
H44A H 0.6885 0.6423 0.5970 0.084 Uiso 0.468(4) 1 calc PR A 2
H44B H 0.6105 0.5854 0.5480 0.084 Uiso 0.468(4) 1 calc PR A 2
H44C H 0.6040 0.6616 0.5194 0.084 Uiso 0.468(4) 1 calc PR A 2
C45 C 0.6599(7) 0.5393(5) 0.4862(5) 0.053(3) Uani 0.468(4) 1 d P A 2
H45A H 0.6175 0.5178 0.4958 0.079 Uiso 0.468(4) 1 calc PR A 2
H45B H 0.7109 0.5070 0.4980 0.079 Uiso 0.468(4) 1 calc PR A 2
H45C H 0.6235 0.5510 0.4373 0.079 Uiso 0.468(4) 1 calc PR A 2
Mo1 Mo 0.91539(3) 1.20011(2) 0.64635(2) 0.04367(11) Uani 1 1 d . . .
N1 N 0.8334(2) 1.03556(19) 0.61688(16) 0.0368(8) Uani 1 1 d . . .
N2 N 0.8017(3) 1.1889(2) 0.7227(2) 0.0464(9) Uani 1 1 d . . .
N3 N 0.7627(3) 1.33563(19) 0.5846(2) 0.0414(8) Uani 1 1 d . . .
N4 N 1.0358(2) 1.31754(18) 0.77417(17) 0.0373(8) Uani 1 1 d . . .
N5 N 1.0217(3) 1.3129(2) 0.6035(2) 0.0474(9) Uani 1 1 d . . .
N6 N 1.0521(2) 1.10463(18) 0.61824(18) 0.0387(8) Uani 1 1 d . . .
N7 N 0.7766(3) 1.17815(19) 0.47367(19) 0.0438(8) Uani 1 1 d . . .
N8 N 1.0749(3) 1.1175(2) 0.7966(2) 0.0497(10) Uani 1 1 d . . .
N10 N 0.6612(2) 0.84733(18) 0.50481(17) 0.0381(8) Uani 1 1 d . . .
N11 N 0.9523(3) 0.9873(2) 0.84009(19) 0.0462(9) Uani 1 1 d . . .
N12 N 0.8297(2) 0.99598(18) 0.43723(17) 0.0335(7) Uani 1 1 d . . .
N13 N 0.9822(2) 0.75586(19) 0.56094(17) 0.0384(8) Uani 1 1 d . . .
N14 N 0.7258(3) 0.7671(2) 0.7290(2) 0.0448(9) Uani 1 1 d . . .
N15 N 1.1514(3) 0.93719(19) 0.74327(19) 0.0459(9) Uani 1 1 d . . .
N16 N 0.4937(5) 0.6567(4) 0.6337(4) 0.052(2) Uani 0.532(4) 1 d P A 1
N17 N 0.7024(6) 0.6042(4) 0.5287(4) 0.047(2) Uani 0.468(4) 1 d P A 2
O1 O 0.8724(2) 0.94594(15) 0.72910(14) 0.0380(6) Uani 1 1 d . . .
O2 O 0.80695(18) 0.93405(15) 0.50910(13) 0.0347(6) Uani 1 1 d . . .
O3 O 0.86886(19) 0.79403(14) 0.57700(14) 0.0345(6) Uani 1 1 d . . .
O4 O 0.75184(19) 0.80998(15) 0.65092(15) 0.0391(6) Uani 1 1 d . . .
O5 O 0.99090(19) 0.92817(15) 0.65307(14) 0.0383(6) Uani 1 1 d . . .
O6 O 0.5506(4) 0.5426(3) 0.6658(3) 0.0514(16) Uani 0.532(4) 1 d P A 1
O7 O 0.8145(5) 0.6279(4) 0.5097(4) 0.057(2) Uani 0.468(4) 1 d P A 2
O1W O 0.6726(5) 0.9674(4) 0.8259(4) 0.0455(18) Uani 0.40 1 d P . .
H8A H 0.6527 0.9252 0.8141 0.055 Uiso 0.40 1 d PR . .
H8B H 0.7179 0.9690 0.8696 0.055 Uiso 0.40 1 d PR . .
O2W O 0.8341(6) 0.8886(4) 0.9149(4) 0.059(2) Uani 0.40 1 d P . .
H9A H 0.8366 0.9182 0.9431 0.070 Uiso 0.40 1 d PR . .
H9C H 0.8818 0.8603 0.9376 0.070 Uiso 0.40 1 d PR . .
O3W O 0.6549(5) 0.1592(4) 0.3206(3) 0.0367(15) Uani 0.40 1 d P . .
H10A H 0.6480 0.1205 0.3355 0.044 Uiso 0.40 1 d PR . .
H10B H 0.6044 0.1672 0.2794 0.044 Uiso 0.40 1 d PR . .
O4W O 0.7134(5) 0.1081(4) 0.8646(4) 0.0436(18) Uani 0.40 1 d P . .
H11A H 0.7080 0.0650 0.8719 0.052 Uiso 0.40 1 d PR . .
H11B H 0.7681 0.1238 0.8987 0.052 Uiso 0.40 1 d PR . .
O5W O 0.6862(5) 0.2145(4) 0.7804(4) 0.0406(16) Uani 0.40 1 d P . .
H12D H 0.6951 0.1806 0.8073 0.049 Uiso 0.40 1 d PR . .
H12A H 0.6803 0.2528 0.7964 0.049 Uiso 0.40 1 d PR . .
Pr1 Pr 0.827151(16) 0.895615(12) 0.617408(11) 0.03715(9) 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'
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'
Pr Pr -0.2180 2.8214 '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_3
N1 C1 Mo1 176.5(4) .
N2 C2 Mo1 178.4(4) .
N3 C3 Mo1 177.7(3) .
N4 C4 Mo1 178.9(4) .
N5 C5 Mo1 177.4(4) .
N6 C6 Mo1 176.8(3) .
N7 C7 Mo1 176.0(4) .
N8 C8 Mo1 177.7(4) .
C10 C9 N9 120.0(4) .
C10 C9 H9 120.0 .
N9 C9 H9 120.0 .
C11 C10 C9 120.0(4) .
C11 C10 C21 125.5(4) .
C9 C10 C21 114.4(4) .
C12 C11 C10 120.0(4) .
C12 C11 C22 123.4(4) .
C10 C11 C22 116.6(4) .
C20 C12 C11 120.0(4) .
C20 C12 C13 118.1(4) .
C11 C12 C13 121.9(4) .
C19 C20 N9 118.3(4) .
C19 C20 C12 121.6(4) .
N9 C20 C12 120.0(4) .
C20 N9 C9 120.0(3) .
C20 N9 Pr1 116.5(2) .
C9 N9 Pr1 120.1(2) .
C14 C13 C12 119.3(4) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C13 C14 C15 121.4(4) .
C13 C14 H14 119.3 .
C15 C14 H14 119.3 .
C14 C15 C16 121.0(4) .
C14 C15 C19 117.8(4) .
C16 C15 C19 121.2(4) .
C17 C16 C15 116.9(4) .
C17 C16 C23 119.8(4) .
C15 C16 C23 123.3(4) .
C16 C17 C18 120.9(4) .
C16 C17 C24 124.4(4) .
C18 C17 C24 114.7(4) .
N10 C18 C17 121.6(4) .
N10 C18 H18 119.2 .
C17 C18 H18 119.2 .
C20 C19 N10 118.9(4) .
C20 C19 C15 121.5(4) .
N10 C19 C15 119.6(4) .
C10 C21 H21A 109.5 .
C10 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C10 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C11 C22 H22A 109.5 .
C11 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C11 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C16 C23 H23A 109.5 .
C16 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C16 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C17 C24 H24A 109.5 .
C17 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C17 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
O1 C25 N11 119.8(4) .
O1 C25 H25 120.1 .
N11 C25 H25 120.1 .
N11 C26 H26A 109.5 .
N11 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
N11 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N11 C27 H27A 109.5 .
N11 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
N11 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O2 C28 N12 121.6(4) .
O2 C28 H28 119.2 .
N12 C28 H28 119.2 .
N12 C29 H29A 109.5 .
N12 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
N12 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N12 C30 H30A 109.5 .
N12 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
N12 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O3 C31 N13 121.9(4) .
O3 C31 H31 119.1 .
N13 C31 H31 119.1 .
N13 C32 H32A 109.5 .
N13 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
N13 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
N13 C33 H33A 109.5 .
N13 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
N13 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
O4 C34 N14 121.9(4) .
O4 C34 H34 119.0 .
N14 C34 H34 119.0 .
N14 C35 H35A 109.5 .
N14 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
N14 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
N14 C36 H36A 109.5 .
N14 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
N14 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
O5 C37 N15 121.1(4) .
O5 C37 H37 119.5 .
N15 C37 H37 119.5 .
N15 C38 H38A 109.5 .
N15 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
N15 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
N15 C39 H39B 109.5 .
N15 C39 H39C 109.5 .
H39B C39 H39C 109.5 .
N15 C39 H39A 109.5 .
H39B C39 H39A 109.5 .
H39C C39 H39A 109.5 .
O6 C40 N16 123.5(8) .
O6 C40 H40 118.2 .
N16 C40 H40 118.2 .
O7 C43 N17 118.2(9) .
O7 C43 H43 120.9 .
N17 C43 H43 120.9 .
N17 C44 H44A 109.5 .
N17 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
N17 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
N17 C45 H45A 109.5 .
N17 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
N17 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C6 Mo1 C4 113.20(15) .
C6 Mo1 C2 140.95(17) .
C4 Mo1 C2 78.76(17) .
C6 Mo1 C3 142.67(16) .
C4 Mo1 C3 78.81(14) .
C2 Mo1 C3 74.52(17) .
C6 Mo1 C8 73.55(16) .
C4 Mo1 C8 70.58(15) .
C2 Mo1 C8 76.47(17) .
C3 Mo1 C8 141.14(15) .
C6 Mo1 C5 73.22(17) .
C4 Mo1 C5 72.56(17) .
C2 Mo1 C5 143.23(17) .
C3 Mo1 C5 77.71(16) .
C8 Mo1 C5 113.65(16) .
C6 Mo1 C7 78.55(15) .
C4 Mo1 C7 143.52(16) .
C2 Mo1 C7 114.69(16) .
C3 Mo1 C7 73.24(15) .
C8 Mo1 C7 143.73(16) .
C5 Mo1 C7 78.90(15) .
C6 Mo1 C1 74.60(16) .
C4 Mo1 C1 141.24(16) .
C2 Mo1 C1 74.43(17) .
C3 Mo1 C1 119.07(15) .
C8 Mo1 C1 76.25(15) .
C5 Mo1 C1 141.39(17) .
C7 Mo1 C1 74.31(16) .
C1 N1 Pr1 164.2(3) .
C4 N4 Pr1 164.7(3) 2_756
C18 N10 C19 119.4(4) .
C18 N10 Pr1 120.9(3) .
C19 N10 Pr1 117.4(3) .
C25 N11 C26 120.7(4) .
C25 N11 C27 123.2(4) .
C26 N11 C27 115.9(4) .
C28 N12 C29 123.9(3) .
C28 N12 C30 117.9(3) .
C29 N12 C30 118.1(3) .
C31 N13 C32 121.2(3) .
C31 N13 C33 123.3(3) .
C32 N13 C33 115.5(4) .
C34 N14 C35 121.8(4) .
C34 N14 C36 123.2(4) .
C35 N14 C36 114.4(4) .
C37 N15 C39 123.5(4) .
C37 N15 C38 119.5(4) .
C39 N15 C38 116.9(4) .
C40 N16 C42 135.1(9) .
C40 N16 C41 122.1(8) .
C42 N16 C41 101.8(7) .
C44 N17 C43 121.1(9) .
C44 N17 C45 108.6(9) .
C43 N17 C45 128.5(9) .
C25 O1 Pr1 135.3(3) .
C28 O2 Pr1 129.3(2) .
C31 O3 Pr1 135.3(2) .
C34 O4 Pr1 146.2(3) .
C37 O5 Pr1 132.0(3) .
H8A O1W H8B 109.5 .
H9A O2W H9C 109.5 .
H10A O3W H10B 109.5 .
H11A O4W H11B 109.5 .
H12D O5W H12A 109.5 .
O3 Pr1 O1 138.19(9) .
O3 Pr1 O4 85.82(9) .
O1 Pr1 O4 79.10(10) .
O3 Pr1 O5 78.60(9) .
O1 Pr1 O5 87.37(9) .
O4 Pr1 O5 138.50(9) .
O3 Pr1 O2 74.21(9) .
O1 Pr1 O2 138.98(9) .
O4 Pr1 O2 137.58(9) .
O5 Pr1 O2 74.09(9) .
O3 Pr1 N1 140.24(10) .
O1 Pr1 N1 68.19(9) .
O4 Pr1 N1 133.59(10) .
O5 Pr1 N1 73.24(10) .
O2 Pr1 N1 71.47(9) .
O3 Pr1 N10 73.73(10) .
O1 Pr1 N10 133.20(10) .
O4 Pr1 N10 69.16(10) .
O5 Pr1 N10 138.83(10) .
O2 Pr1 N10 69.44(10) .
N1 Pr1 N10 111.20(10) .
O3 Pr1 N9 132.86(9) .
O1 Pr1 N9 77.07(9) .
O4 Pr1 N9 69.53(10) .
O5 Pr1 N9 144.78(10) .
O2 Pr1 N9 97.30(9) .
N1 Pr1 N9 71.67(10) .
N10 Pr1 N9 60.25(10) .
O3 Pr1 N4 69.09(10) 2_746
O1 Pr1 N4 69.11(10) 2_746
O4 Pr1 N4 69.93(10) 2_746
O5 Pr1 N4 68.59(10) 2_746
O2 Pr1 N4 131.52(10) 2_746
N1 Pr1 N4 122.82(10) 2_746
N10 Pr1 N4 125.65(11) 2_746
N9 Pr1 N4 130.90(10) 2_746
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.127(5) .
C1 Mo1 2.193(4) .
C2 N2 1.192(6) .
C2 Mo1 2.130(6) .
C3 N3 1.186(5) .
C3 Mo1 2.135(4) .
C4 N4 1.186(5) .
C4 Mo1 2.125(4) .
C5 N5 1.163(6) .
C5 Mo1 2.150(5) .
C6 N6 1.197(6) .
C6 Mo1 2.106(5) .
C7 N7 1.155(5) .
C7 Mo1 2.163(4) .
C8 N8 1.183(6) .
C8 Mo1 2.142(4) .
C9 C10 1.390(6) .
C9 N9 1.390(5) .
C9 H9 0.9300 .
C10 C11 1.390(6) .
C10 C21 1.523(6) .
C11 C12 1.390(6) .
C11 C22 1.547(6) .
C12 C20 1.390(6) .
C12 C13 1.444(6) .
C20 C19 1.350(6) .
C20 N9 1.390(5) .
N9 Pr1 2.674(3) .
C13 C14 1.387(6) .
C13 H13 0.9300 .
C14 C15 1.391(6) .
C14 H14 0.9300 .
C15 C16 1.413(6) .
C15 C19 1.421(6) .
C16 C17 1.339(7) .
C16 C23 1.510(6) .
C17 C18 1.453(6) .
C17 C24 1.539(6) .
C18 N10 1.319(5) .
C18 H18 0.9300 .
C19 N10 1.377(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O1 1.276(5) .
C25 N11 1.337(6) .
C25 H25 0.9300 .
C26 N11 1.467(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N11 1.478(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O2 1.247(5) .
C28 N12 1.349(5) .
C28 H28 0.9300 .
C29 N12 1.468(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 N12 1.503(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O3 1.267(5) .
C31 N13 1.346(5) .
C31 H31 0.9300 .
C32 N13 1.461(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N13 1.483(5) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O4 1.241(5) .
C34 N14 1.357(6) .
C34 H34 0.9300 .
C35 N14 1.467(6) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N14 1.503(5) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 O5 1.254(5) .
C37 N15 1.362(5) .
C37 H37 0.9300 .
C38 N15 1.471(6) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N15 1.446(6) .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C39 H39A 0.9600 .
C40 O6 1.297(11) .
C40 N16 1.322(10) .
C40 H40 0.9300 .
C41 N16 1.513(13) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N16 1.454(12) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O7 1.245(12) .
C43 N17 1.367(13) .
C43 H43 0.9300 .
C44 N17 1.346(13) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 N17 1.479(12) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N1 Pr1 2.655(4) .
N4 Pr1 2.675(3) 2_756
N10 Pr1 2.656(3) .
O1 Pr1 2.454(3) .
O2 Pr1 2.469(3) .
O3 Pr1 2.428(3) .
O4 Pr1 2.463(3) .
O5 Pr1 2.468(3) .
O1W H8A 0.8500 .
O1W H8B 0.8500 .
O2W H9A 0.8499 .
O2W H9C 0.8500 .
O3W H10A 0.8500 .
O3W H10B 0.8501 .
O4W H11A 0.8500 .
O4W H11B 0.8501 .
O5W H12D 0.8500 .
O5W H12A 0.8499 .
Pr1 N4 2.675(3) 2_746
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N9 C9 C10 C11 0.0(6) .
N9 C9 C10 C21 179.1(3) .
C9 C10 C11 C12 0.0(6) .
C21 C10 C11 C12 -179.0(4) .
C9 C10 C11 C22 178.2(4) .
C21 C10 C11 C22 -0.9(6) .
C10 C11 C12 C20 0.0(6) .
C22 C11 C12 C20 -178.0(4) .
C10 C11 C12 C13 -177.8(4) .
C22 C11 C12 C13 4.2(6) .
C11 C12 C20 C19 -177.3(4) .
C13 C12 C20 C19 0.5(7) .
C11 C12 C20 N9 0.0(6) .
C13 C12 C20 N9 177.9(4) .
C19 C20 N9 C9 177.4(4) .
C12 C20 N9 C9 0.0(6) .
C19 C20 N9 Pr1 -23.6(5) .
C12 C20 N9 Pr1 159.0(3) .
C10 C9 N9 C20 0.0(6) .
C10 C9 N9 Pr1 -158.3(3) .
C20 C12 C13 C14 2.4(6) .
C11 C12 C13 C14 -179.8(4) .
C12 C13 C14 C15 -5.7(6) .
C13 C14 C15 C16 -174.6(4) .
C13 C14 C15 C19 5.9(6) .
C14 C15 C16 C17 175.2(4) .
C19 C15 C16 C17 -5.3(6) .
C14 C15 C16 C23 -4.2(7) .
C19 C15 C16 C23 175.2(4) .
C15 C16 C17 C18 7.4(7) .
C23 C16 C17 C18 -173.1(4) .
C15 C16 C17 C24 -173.8(4) .
C23 C16 C17 C24 5.7(7) .
C16 C17 C18 N10 -4.0(7) .
C24 C17 C18 N10 177.1(4) .
N9 C20 C19 N10 0.5(6) .
C12 C20 C19 N10 177.8(4) .
N9 C20 C19 C15 -177.6(4) .
C12 C20 C19 C15 -0.3(7) .
C14 C15 C19 C20 -2.9(6) .
C16 C15 C19 C20 177.6(4) .
C14 C15 C19 N10 179.0(4) .
C16 C15 C19 N10 -0.4(6) .
C17 C18 N10 C19 -2.1(6) .
C17 C18 N10 Pr1 160.0(3) .
C20 C19 N10 C18 -174.0(4) .
C15 C19 N10 C18 4.1(6) .
C20 C19 N10 Pr1 23.2(5) .
C15 C19 N10 Pr1 -158.7(3) .
O1 C25 N11 C26 -177.2(4) .
O1 C25 N11 C27 -3.6(8) .
O2 C28 N12 C29 0.8(6) .
O2 C28 N12 C30 -178.5(3) .
O3 C31 N13 C32 4.2(6) .
O3 C31 N13 C33 -177.2(4) .
O4 C34 N14 C35 -11.0(6) .
O4 C34 N14 C36 178.0(4) .
O5 C37 N15 C39 -7.0(7) .
O5 C37 N15 C38 178.3(5) .
O6 C40 N16 C42 172.0(9) .
O6 C40 N16 C41 5.4(14) .
O7 C43 N17 C44 -175.7(8) .
O7 C43 N17 C45 -12.7(14) .
N11 C25 O1 Pr1 173.0(3) .
N12 C28 O2 Pr1 -179.1(2) .
N13 C31 O3 Pr1 -118.3(4) .
N14 C34 O4 Pr1 124.4(4) .
N15 C37 O5 Pr1 132.6(4) .
C31 O3 Pr1 O1 -38.0(4) .
C31 O3 Pr1 O4 -106.5(4) .
C31 O3 Pr1 O5 34.8(3) .
C31 O3 Pr1 O2 111.3(4) .
C31 O3 Pr1 N1 80.2(4) .
C31 O3 Pr1 N10 -176.0(4) .
C31 O3 Pr1 N9 -163.4(3) .
C31 O3 Pr1 N4 -36.4(3) 2_746
C25 O1 Pr1 O3 33.2(5) .
C25 O1 Pr1 O4 104.1(4) .
C25 O1 Pr1 O5 -36.5(4) .
C25 O1 Pr1 O2 -98.4(4) .
C25 O1 Pr1 N1 -109.5(4) .
C25 O1 Pr1 N10 151.4(4) .
C25 O1 Pr1 N9 175.4(4) .
C25 O1 Pr1 N4 31.6(4) 2_746
C34 O4 Pr1 O3 74.1(5) .
C34 O4 Pr1 O1 -66.7(5) .
C34 O4 Pr1 O5 6.5(6) .
C34 O4 Pr1 O2 135.1(5) .
C34 O4 Pr1 N1 -111.9(5) .
C34 O4 Pr1 N10 148.2(5) .
C34 O4 Pr1 N9 -146.9(5) .
C34 O4 Pr1 N4 4.8(5) 2_746
C37 O5 Pr1 O3 -145.9(4) .
C37 O5 Pr1 O1 -5.5(3) .
C37 O5 Pr1 O4 -75.8(4) .
C37 O5 Pr1 O2 137.4(4) .
C37 O5 Pr1 N1 62.5(3) .
C37 O5 Pr1 N10 165.7(3) .
C37 O5 Pr1 N9 57.5(4) .
C37 O5 Pr1 N4 -74.1(3) 2_746
C28 O2 Pr1 O3 -117.3(3) .
C28 O2 Pr1 O1 31.5(4) .
C28 O2 Pr1 O4 177.6(3) .
C28 O2 Pr1 O5 -34.9(3) .
C28 O2 Pr1 N1 42.3(3) .
C28 O2 Pr1 N10 164.5(3) .
C28 O2 Pr1 N9 110.1(3) .
C28 O2 Pr1 N4 -75.5(3) 2_746
C1 N1 Pr1 O3 -66.2(13) .
C1 N1 Pr1 O1 74.6(12) .
C1 N1 Pr1 O4 123.1(12) .
C1 N1 Pr1 O5 -19.4(12) .
C1 N1 Pr1 O2 -97.8(12) .
C1 N1 Pr1 N10 -156.0(12) .
C1 N1 Pr1 N9 157.6(13) .
C1 N1 Pr1 N4 30.2(13) 2_746
C18 N10 Pr1 O3 -16.9(3) .
C19 N10 Pr1 O3 145.6(3) .
C18 N10 Pr1 O1 -159.2(3) .
C19 N10 Pr1 O1 3.3(3) .
C18 N10 Pr1 O4 -108.6(3) .
C19 N10 Pr1 O4 53.9(3) .
C18 N10 Pr1 O5 32.8(4) .
C19 N10 Pr1 O5 -164.7(2) .
C18 N10 Pr1 O2 61.9(3) .
C19 N10 Pr1 O2 -135.6(3) .
C18 N10 Pr1 N1 121.3(3) .
C19 N10 Pr1 N1 -76.2(3) .
C18 N10 Pr1 N9 173.7(4) .
C19 N10 Pr1 N9 -23.8(3) .
C18 N10 Pr1 N4 -65.1(3) 2_746
C19 N10 Pr1 N4 97.4(3) 2_746
C20 N9 Pr1 O3 9.8(3) .
C9 N9 Pr1 O3 168.8(2) .
C20 N9 Pr1 O1 -136.3(3) .
C9 N9 Pr1 O1 22.7(3) .
C20 N9 Pr1 O4 -53.3(3) .
C9 N9 Pr1 O4 105.7(3) .
C20 N9 Pr1 O5 157.7(3) .
C9 N9 Pr1 O5 -43.3(3) .
C20 N9 Pr1 O2 85.0(3) .
C9 N9 Pr1 O2 -116.0(3) .
C20 N9 Pr1 N1 152.7(3) .
C9 N9 Pr1 N1 -48.3(3) .
C20 N9 Pr1 N10 23.8(3) .
C9 N9 Pr1 N10 -177.2(3) .
C20 N9 Pr1 N4 -89.4(3) 2_746
C9 N9 Pr1 N4 69.6(3) 2_746
