#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:00:16 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711477.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_7711477
loop_
_publ_author_name
'Korona, Krzesimir'
'Kornowicz, Arkadiusz'
'Justyniak, Iwona'
'Terlecki, Michał'
'Blachowski, Artur'
'Lewinski, Janusz'
_publ_section_title
;
 Non-redox reactivity of V(II) and Fe(II) formamidinates towards CO2
 resulting in the formation of novel M(II) carbamates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02274E
_journal_year                    2022
_chemical_formula_moiety         'C54 H78 N4 O V'
_chemical_formula_sum            'C54 H78 N4 O V'
_chemical_formula_weight         850.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2867(3)
_cell_length_b                   14.7719(2)
_cell_length_c                   25.4469(4)
_cell_measurement_reflns_used    17273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8950
_cell_measurement_theta_min      2.2860
_cell_volume                     5480.24(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, 
Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49808
_diffrn_reflns_theta_full        26.4973
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.0304
_exptl_crystal_description       plate
_exptl_crystal_F_000             1845.8810
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.5517
_refine_diff_density_min         -0.3107
_refine_diff_density_rms         0.0542
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             9.3765
_refine_ls_goodness_of_fit_ref   0.8625
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8625
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+3.4987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -13
_reflns_number_gt                9702
_reflns_number_total             11308
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt02274e2.cif
_cod_data_source_block           comp2
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7711477
_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 C(H,H,H) groups
2. Others
 Fixed Sof: C60(0.5) H60a(0.5) H60b(0.5) H60c(0.5) C61(0.5) H61a(0.5)
 H61b(0.5) C62(0.5) H62a(0.5) H62b(0.5) C63(0.5) H63a(0.5) H63b(0.5) C64(0.5)
 H64a(0.5) H64b(0.5) H64c(0.5)
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C24(H24), C27(H27), C36(H36), C39(H39), C49(H49), C52(H52)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C17(H17), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C42(H42), C45(H45), C46(H46), C47(H47)
3.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C16(H16a,H16b,
 H16c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C40(H40a,H40b,H40c),
 C41(H41a,H41b,H41c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C53(H53a,H53b,
 H53c), C54(H54a,H54b,H54c)
FREE comand was used to removed the connectivity bonds V1 C17 and V1 C42 from the list.
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 130 electrons were 
found in a volume of 1051 A in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[C5H12] per Unit Cell which account for 130 electrons 
per unit cell.
;
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.14775(10) 0.66592(11) 0.24152(6) 0.0233(3) Uani 1.000000 .
H1a H 0.15511(10) 0.60241(11) 0.23117(6) 0.0280(4) Uiso 1.000000 R
H1b H 0.12313(10) 0.66606(11) 0.27333(6) 0.0280(4) Uiso 1.000000 R
C2 C 0.23943(11) 0.71588(12) 0.25581(7) 0.0272(3) Uani 1.000000 .
H2a H 0.26560(11) 0.72380(12) 0.29614(7) 0.0327(4) Uiso 1.000000 R
H2b H 0.28411(11) 0.68291(12) 0.24170(7) 0.0327(4) Uiso 1.000000 R
C3 C 0.21440(12) 0.80710(12) 0.22691(8) 0.0336(4) Uani 1.000000 .
H3a H 0.19329(12) 0.85051(12) 0.25015(8) 0.0403(5) Uiso 1.000000 R
H3b H 0.26704(12) 0.83353(12) 0.21722(8) 0.0403(5) Uiso 1.000000 R
C4 C 0.13753(10) 0.78199(11) 0.17589(7) 0.0250(3) Uani 1.000000 .
H4a H 0.09841(10) 0.83503(11) 0.16088(7) 0.0300(4) Uiso 1.000000 R
H4b H 0.16188(10) 0.75702(11) 0.14699(7) 0.0300(4) Uiso 1.000000 R
C5 C 0.02465(9) 0.66474(10) 0.05064(6) 0.0168(3) Uani 1.000000 .
C6 C 0.10084(10) 0.60670(10) 0.05683(6) 0.0187(3) Uani 1.000000 .
C7 C 0.15498(10) 0.61841(11) 0.02180(6) 0.0236(3) Uani 1.000000 .
H7 H 0.20471(10) 0.57819(11) 0.02468(6) 0.0283(4) Uiso 1.000000 R
C8 C 0.13809(11) 0.68697(11) -0.01696(7) 0.0253(3) Uani 1.000000 .
H8 H 0.17486(11) 0.69293(11) -0.04094(7) 0.0304(4) Uiso 1.000000 R
C9 C 0.06697(11) 0.74677(11) -0.02037(7) 0.0259(3) Uani 1.000000 .
H9 H 0.05673(11) 0.79531(11) -0.04600(7) 0.0310(4) Uiso 1.000000 R
C10 C 0.00984(10) 0.73729(10) 0.01308(6) 0.0217(3) Uani 1.000000 .
C11 C 0.12820(10) 0.53413(10) 0.10146(6) 0.0206(3) Uani 1.000000 .
H11 H 0.09104(10) 0.54395(10) 0.12728(6) 0.0247(4) Uiso 1.000000 R
C12 C 0.22994(11) 0.54143(12) 0.13502(7) 0.0289(4) Uani 1.000000 .
H12a H 0.26811(11) 0.5266(8) 0.11141(15) 0.0433(5) Uiso 1.000000 GR
H12b H 0.2433(2) 0.6033(2) 0.1490(4) 0.0433(5) Uiso 1.000000 GR
H12c H 0.2433(2) 0.4990(6) 0.1660(3) 0.0433(5) Uiso 1.000000 GR
C13 C 0.10784(11) 0.43869(11) 0.07776(7) 0.0252(3) Uani 1.000000 .
H13a H 0.04193(15) 0.4326(3) 0.0592(4) 0.0378(5) Uiso 1.000000 GR
H13b H 0.1418(6) 0.4280(3) 0.0512(4) 0.0378(5) Uiso 1.000000 GR
H13c H 0.1268(7) 0.39430(11) 0.10766(9) 0.0378(5) Uiso 1.000000 GR
C14 C -0.06574(12) 0.80598(11) 0.00903(8) 0.0305(4) Uani 1.000000 .
H14 H -0.10646(12) 0.78241(11) 0.03018(8) 0.0366(5) Uiso 1.000000 R
C15 C -0.12416(17) 0.82202(19) -0.05054(11) 0.0630(7) Uani 1.000000 .
H15a H -0.1738(8) 0.8644(11) -0.05116(12) 0.0945(11) Uiso 1.000000 GR
H15b H -0.0858(3) 0.8475(13) -0.0716(2) 0.0945(11) Uiso 1.000000 GR
H15c H -0.1504(11) 0.7644(3) -0.0671(3) 0.0945(11) Uiso 1.000000 GR
C16 C -0.02551(16) 0.89465(16) 0.03416(10) 0.0550(6) Uani 1.000000 .
H16a H 0.0118(10) 0.8847(2) 0.0724(2) 0.0824(9) Uiso 1.000000 GR
H16b H 0.0130(10) 0.9198(6) 0.0131(4) 0.0824(9) Uiso 1.000000 GR
H16c H -0.07514(16) 0.9372(4) 0.0333(7) 0.0824(9) Uiso 1.000000 GR
C17 C -0.07709(9) 0.57716(9) 0.08453(6) 0.0162(3) Uani 1.000000 .
H17 H -0.07748(9) 0.53006(9) 0.05903(6) 0.0194(3) Uiso 1.000000 R
C18 C -0.16726(9) 0.48636(9) 0.12569(5) 0.0160(3) Uani 1.000000 .
C19 C -0.12018(10) 0.41115(10) 0.15523(6) 0.0188(3) Uani 1.000000 .
C20 C -0.16976(11) 0.33276(10) 0.15763(6) 0.0225(3) Uani 1.000000 .
H20 H -0.13876(11) 0.28211(10) 0.17786(6) 0.0270(4) Uiso 1.000000 R
C21 C -0.26287(11) 0.32707(10) 0.13129(6) 0.0235(3) Uani 1.000000 .
H21 H -0.29524(11) 0.27279(10) 0.13299(6) 0.0282(4) Uiso 1.000000 R
C22 C -0.30868(10) 0.40119(10) 0.10238(6) 0.0219(3) Uani 1.000000 .
H22 H -0.37258(10) 0.39690(10) 0.08395(6) 0.0263(4) Uiso 1.000000 R
C23 C -0.26287(10) 0.48201(10) 0.09977(6) 0.0181(3) Uani 1.000000 .
C24 C -0.01756(10) 0.41587(10) 0.18496(6) 0.0232(3) Uani 1.000000 .
H24 H 0.00987(10) 0.45865(10) 0.16383(6) 0.0279(4) Uiso 1.000000 R
C25 C 0.03067(12) 0.32500(12) 0.18693(8) 0.0341(4) Uani 1.000000 .
H25a H 0.0125(7) 0.2842(3) 0.2122(4) 0.0512(6) Uiso 1.000000 GR
H25b H 0.0132(7) 0.2983(4) 0.14997(13) 0.0512(6) Uiso 1.000000 GR
H25c H 0.09724(12) 0.33408(17) 0.1999(5) 0.0512(6) Uiso 1.000000 GR
C26 C 0.00033(12) 0.45482(14) 0.24273(7) 0.0371(4) Uani 1.000000 .
H26a H -0.0287(8) 0.5144(4) 0.24037(8) 0.0556(6) Uiso 1.000000 GR
H26b H -0.0254(9) 0.4142(5) 0.26474(19) 0.0556(6) Uiso 1.000000 GR
H26c H 0.06658(13) 0.4609(9) 0.2602(2) 0.0556(6) Uiso 1.000000 GR
C27 C -0.31428(10) 0.56369(10) 0.06914(6) 0.0198(3) Uani 1.000000 .
H27 H -0.28032(10) 0.61913(10) 0.08669(6) 0.0238(4) Uiso 1.000000 R
C28 C -0.31539(12) 0.56287(12) 0.00898(7) 0.0287(3) Uani 1.000000 .
H28a H -0.25228(12) 0.5644(9) 0.00715(7) 0.0430(5) Uiso 1.000000 GR
H28b H -0.3458(8) 0.5077(4) -0.00892(15) 0.0430(5) Uiso 1.000000 GR
H28c H -0.3488(8) 0.6160(5) -0.00993(15) 0.0430(5) Uiso 1.000000 GR
C29 C -0.41257(10) 0.57117(12) 0.07246(7) 0.0270(3) Uani 1.000000 .
H29a H -0.4495(2) 0.5210(5) 0.0520(4) 0.0405(5) Uiso 1.000000 GR
H29b H -0.41164(13) 0.5685(8) 0.11110(8) 0.0405(5) Uiso 1.000000 GR
H29c H -0.4394(3) 0.6288(4) 0.0563(5) 0.0405(5) Uiso 1.000000 GR
C30 C -0.11955(10) 0.91383(9) 0.14569(6) 0.0175(3) Uani 1.000000 .
C31 C -0.20297(10) 0.91549(10) 0.10242(6) 0.0192(3) Uani 1.000000 .
C32 C -0.23132(11) 0.99607(11) 0.07402(6) 0.0231(3) Uani 1.000000 .
H32 H -0.28689(11) 0.99727(11) 0.04450(6) 0.0277(4) Uiso 1.000000 R
C33 C -0.17982(11) 1.07469(11) 0.08808(7) 0.0263(3) Uani 1.000000 .
H33 H -0.20046(11) 1.12947(11) 0.06877(7) 0.0315(4) Uiso 1.000000 R
C34 C -0.09858(11) 1.07250(10) 0.13027(7) 0.0248(3) Uani 1.000000 .
H34 H -0.06353(11) 1.12643(10) 0.13979(7) 0.0297(4) Uiso 1.000000 R
C35 C -0.06619(10) 0.99286(10) 0.15956(6) 0.0207(3) Uani 1.000000 .
C36 C -0.26322(11) 0.83181(10) 0.08906(6) 0.0228(3) Uani 1.000000 .
H36 H -0.22196(11) 0.77778(10) 0.09787(6) 0.0274(4) Uiso 1.000000 R
C37 C -0.32576(14) 0.82765(14) 0.12561(8) 0.0388(4) Uani 1.000000 .
H37a H -0.28872(16) 0.8315(10) 0.16436(8) 0.0582(7) Uiso 1.000000 GR
H37b H -0.3691(7) 0.8783(6) 0.1167(4) 0.0582(7) Uiso 1.000000 GR
H37c H -0.3597(8) 0.7704(5) 0.1193(4) 0.0582(7) Uiso 1.000000 GR
C38 C -0.32014(13) 0.82460(13) 0.02868(7) 0.0353(4) Uani 1.000000 .
H38a H -0.3656(6) 0.8734(6) 0.01971(16) 0.0530(6) Uiso 1.000000 GR
H38b H -0.27979(18) 0.8298(9) 0.00532(7) 0.0530(6) Uiso 1.000000 GR
H38c H -0.3516(7) 0.7660(4) 0.02221(14) 0.0530(6) Uiso 1.000000 GR
C39 C 0.02578(10) 0.99527(10) 0.20464(7) 0.0236(3) Uani 1.000000 .
H39 H 0.04003(10) 0.93254(10) 0.21953(7) 0.0283(4) Uiso 1.000000 R
C40 C 0.10341(11) 1.02583(12) 0.18194(8) 0.0314(4) Uani 1.000000 .
H40a H 0.1040(6) 0.9875(6) 0.1506(3) 0.0471(6) Uiso 1.000000 GR
H40b H 0.0935(5) 1.0890(3) 0.1699(5) 0.0471(6) Uiso 1.000000 GR
H40c H 0.16233(14) 1.0204(8) 0.21085(18) 0.0471(6) Uiso 1.000000 GR
C41 C 0.02162(12) 1.05722(12) 0.25219(7) 0.0303(4) Uani 1.000000 .
H41a H 0.0084(9) 1.11933(19) 0.23859(13) 0.0454(5) Uiso 1.000000 GR
H41b H -0.0269(6) 1.0362(5) 0.2672(3) 0.0454(5) Uiso 1.000000 GR
H41c H 0.0807(3) 1.0557(7) 0.2812(2) 0.0454(5) Uiso 1.000000 GR
C42 C -0.09720(9) 0.81079(9) 0.22174(6) 0.0161(3) Uani 1.000000 .
H42 H -0.11437(9) 0.85529(9) 0.24373(6) 0.0193(3) Uiso 1.000000 R
C43 C -0.07716(10) 0.69682(9) 0.29182(6) 0.0168(3) Uani 1.000000 .
C44 C -0.01221(10) 0.73119(10) 0.33943(6) 0.0196(3) Uani 1.000000 .
C45 C -0.01008(11) 0.69552(11) 0.39069(6) 0.0254(3) Uani 1.000000 .
H45 H 0.03285(11) 0.71890(11) 0.42303(6) 0.0304(4) Uiso 1.000000 R
C46 C -0.06890(12) 0.62706(11) 0.39547(6) 0.0278(3) Uani 1.000000 .
H46 H -0.06596(12) 0.60334(11) 0.43066(6) 0.0334(4) Uiso 1.000000 R
C47 C -0.13221(11) 0.59340(10) 0.34840(6) 0.0246(3) Uani 1.000000 .
H47 H -0.17233(11) 0.54607(10) 0.35166(6) 0.0295(4) Uiso 1.000000 R
C48 C -0.13820(10) 0.62750(10) 0.29649(6) 0.0194(3) Uani 1.000000 .
C49 C 0.05534(10) 0.80592(10) 0.33762(6) 0.0214(3) Uani 1.000000 .
H49 H 0.05387(10) 0.81447(10) 0.29838(6) 0.0257(4) Uiso 1.000000 R
C50 C 0.15398(10) 0.78244(12) 0.37133(7) 0.0280(3) Uani 1.000000 .
H50a H 0.1587(2) 0.7811(9) 0.41059(8) 0.0420(5) Uiso 1.000000 GR
H50b H 0.1703(3) 0.7229(4) 0.3600(4) 0.0420(5) Uiso 1.000000 GR
H50c H 0.19595(14) 0.8283(5) 0.3649(4) 0.0420(5) Uiso 1.000000 GR
C51 C 0.02688(11) 0.89534(11) 0.35827(7) 0.0268(3) Uani 1.000000 .
H51a H -0.0348(3) 0.9120(4) 0.3353(3) 0.0402(5) Uiso 1.000000 GR
H51b H 0.0269(8) 0.8882(3) 0.39656(17) 0.0402(5) Uiso 1.000000 GR
H51c H 0.0703(5) 0.9430(2) 0.3562(5) 0.0402(5) Uiso 1.000000 GR
C52 C -0.21442(11) 0.59700(11) 0.24615(6) 0.0239(3) Uani 1.000000 .
H52 H -0.19166(11) 0.60216(11) 0.21331(6) 0.0287(4) Uiso 1.000000 R
C53 C -0.29583(12) 0.66145(12) 0.23790(8) 0.0336(4) Uani 1.000000 .
H53a H -0.3217(6) 0.6546(7) 0.2685(3) 0.0505(6) Uiso 1.000000 GR
H53b H -0.2751(2) 0.72398(14) 0.2367(5) 0.0505(6) Uiso 1.000000 GR
H53c H -0.3428(4) 0.6470(6) 0.2032(3) 0.0505(6) Uiso 1.000000 GR
C54 C -0.24601(13) 0.49941(11) 0.24934(7) 0.0305(4) Uani 1.000000 .
H54a H -0.19272(16) 0.45899(16) 0.2584(5) 0.0457(6) Uiso 1.000000 GR
H54b H -0.2768(8) 0.4949(2) 0.2779(4) 0.0457(6) Uiso 1.000000 GR
H54c H -0.2888(7) 0.4819(3) 0.21370(18) 0.0457(6) Uiso 1.000000 GR
N1 N -0.03496(8) 0.65470(8) 0.08365(5) 0.0163(2) Uani 1.000000 .
N2 N -0.11928(8) 0.56843(8) 0.12328(5) 0.0159(2) Uani 1.000000 .
N3 N -0.08890(8) 0.82970(8) 0.17253(5) 0.0169(2) Uani 1.000000 .
N4 N -0.08005(8) 0.72605(8) 0.23820(5) 0.0158(2) Uani 1.000000 .
O1 O 0.08730(7) 0.71431(8) 0.19571(5) 0.0284(3) Uani 1.000000 .
V1 V -0.055547(15) 0.690042(15) 0.161454(9) 0.01416(8) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
V 0.31844 0.54361 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
H1b C1 H1a 108.7 . . ?
C2 C1 H1a 110.58(9) . . ?
C2 C1 H1b 110.58(9) . . ?
O1 C1 H1a 110.58(8) . . ?
O1 C1 H1b 110.58(8) . . ?
O1 C1 C2 105.79(12) . . ?
H2a C2 C1 111.07(9) . . ?
H2b C2 C1 111.07(9) . . ?
H2b C2 H2a 109.0 . . ?
C3 C2 C1 103.44(13) . . ?
C3 C2 H2a 111.07(9) . . ?
C3 C2 H2b 111.07(10) . . ?
H3a C3 C2 111.29(10) . . ?
H3b C3 C2 111.29(9) . . ?
H3b C3 H3a 109.2 . . ?
C4 C3 C2 102.38(13) . . ?
C4 C3 H3a 111.29(10) . . ?
C4 C3 H3b 111.29(9) . . ?
H4a C4 C3 111.13(9) . . ?
H4b C4 C3 111.13(10) . . ?
H4b C4 H4a 109.1 . . ?
O1 C4 C3 103.18(13) . . ?
O1 C4 H4a 111.13(8) . . ?
O1 C4 H4b 111.13(9) . . ?
C10 C5 C6 119.68(13) . . ?
N1 C5 C6 121.55(13) . . ?
N1 C5 C10 118.68(13) . . ?
C7 C6 C5 118.62(14) . . ?
C11 C6 C5 122.70(13) . . ?
C11 C6 C7 118.64(13) . . ?
H7 C7 C6 119.13(9) . . ?
C8 C7 C6 121.74(14) . . ?
C8 C7 H7 119.13(9) . . ?
H8 C8 C7 120.42(9) . . ?
C9 C8 C7 119.17(14) . . ?
C9 C8 H8 120.42(9) . . ?
H9 C9 C8 119.30(9) . . ?
C10 C9 C8 121.40(15) . . ?
C10 C9 H9 119.30(9) . . ?
C9 C10 C5 119.15(14) . . ?
C14 C10 C5 121.23(13) . . ?
C14 C10 C9 119.61(14) . . ?
H11 C11 C6 107.73(8) . . ?
C12 C11 C6 111.68(13) . . ?
C12 C11 H11 107.73(8) . . ?
C13 C11 C6 112.13(12) . . ?
C13 C11 H11 107.73(8) . . ?
C13 C11 C12 109.64(12) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C11 109.5 . . ?
H13b C13 C11 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C11 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14 C14 C10 108.37(8) . . ?
C15 C14 C10 112.12(16) . . ?
C15 C14 H14 108.37(13) . . ?
C16 C14 C10 110.33(15) . . ?
C16 C14 H14 108.37(12) . . ?
C16 C14 C15 109.18(17) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C14 109.5 . . ?
H16b C16 C14 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C14 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
N1 C17 H17 121.86(8) . . ?
N2 C17 H17 121.86(8) . . ?
N2 C17 N1 116.29(12) . . ?
C23 C18 C19 120.21(13) . . ?
N2 C18 C19 120.33(12) . . ?
N2 C18 C23 119.43(12) . . ?
C20 C19 C18 118.68(13) . . ?
C24 C19 C18 120.80(13) . . ?
C24 C19 C20 120.51(13) . . ?
H20 C20 C19 119.23(9) . . ?
C21 C20 C19 121.55(14) . . ?
C21 C20 H20 119.23(9) . . ?
H21 C21 C20 120.27(9) . . ?
C22 C21 C20 119.47(14) . . ?
C22 C21 H21 120.27(9) . . ?
H22 C22 C21 119.32(9) . . ?
C23 C22 C21 121.36(14) . . ?
C23 C22 H22 119.32(9) . . ?
C22 C23 C18 118.70(13) . . ?
C27 C23 C18 120.39(12) . . ?
C27 C23 C22 120.91(13) . . ?
H24 C24 C19 107.30(8) . . ?
C25 C24 C19 113.03(13) . . ?
C25 C24 H24 107.30(9) . . ?
C26 C24 C19 110.80(13) . . ?
C26 C24 H24 107.30(10) . . ?
C26 C24 C25 110.83(14) . . ?
H25a C25 C24 109.5 . . ?
H25b C25 C24 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C24 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26a C26 C24 109.5 . . ?
H26b C26 C24 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C24 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27 C27 C23 107.58(8) . . ?
C28 C27 C23 110.85(12) . . ?
C28 C27 H27 107.58(9) . . ?
C29 C27 C23 113.13(12) . . ?
C29 C27 H27 107.58(9) . . ?
C29 C27 C28 109.89(13) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29a C29 C27 109.5 . . ?
H29b C29 C27 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C27 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C35 C30 C31 120.04(13) . . ?
N3 C30 C31 118.53(12) . . ?
N3 C30 C35 121.34(13) . . ?
C32 C31 C30 119.12(13) . . ?
C36 C31 C30 120.35(13) . . ?
C36 C31 C32 120.45(13) . . ?
H32 C32 C31 119.42(9) . . ?
C33 C32 C31 121.17(14) . . ?
C33 C32 H32 119.42(9) . . ?
H33 C33 C32 120.33(9) . . ?
C34 C33 C32 119.35(14) . . ?
C34 C33 H33 120.33(9) . . ?
H34 C34 C33 119.12(9) . . ?
C35 C34 C33 121.76(14) . . ?
C35 C34 H34 119.12(9) . . ?
C34 C35 C30 118.54(14) . . ?
C39 C35 C30 122.82(13) . . ?
C39 C35 C34 118.63(13) . . ?
H36 C36 C31 107.49(8) . . ?
C37 C36 C31 110.26(13) . . ?
C37 C36 H36 107.49(10) . . ?
C38 C36 C31 113.99(13) . . ?
C38 C36 H36 107.49(10) . . ?
C38 C36 C37 109.87(14) . . ?
H37a C37 C36 109.5 . . ?
H37b C37 C36 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C36 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C36 109.5 . . ?
H38b C38 C36 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C36 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39 C39 C35 108.06(8) . . ?
C40 C39 C35 111.46(13) . . ?
C40 C39 H39 108.06(9) . . ?
C41 C39 C35 111.10(13) . . ?
C41 C39 H39 108.06(9) . . ?
C41 C39 C40 109.96(13) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
N3 C42 H42 122.17(8) . . ?
N4 C42 H42 122.17(8) . . ?
N4 C42 N3 115.66(12) . . ?
C48 C43 C44 120.03(13) . . ?
N4 C43 C44 121.79(13) . . ?
N4 C43 C48 118.07(12) . . ?
C45 C44 C43 118.61(14) . . ?
C49 C44 C43 122.97(13) . . ?
C49 C44 C45 118.42(13) . . ?
H45 C45 C44 119.19(9) . . ?
C46 C45 C44 121.63(14) . . ?
C46 C45 H45 119.19(9) . . ?
H46 C46 C45 120.33(9) . . ?
C47 C46 C45 119.33(14) . . ?
C47 C46 H46 120.33(9) . . ?
H47 C47 C46 119.33(9) . . ?
C48 C47 C46 121.35(14) . . ?
C48 C47 H47 119.33(9) . . ?
C47 C48 C43 119.04(14) . . ?
C52 C48 C43 120.15(12) . . ?
C52 C48 C47 120.58(13) . . ?
H49 C49 C44 108.06(8) . . ?
C50 C49 C44 112.40(13) . . ?
C50 C49 H49 108.06(8) . . ?
C51 C49 C44 110.48(12) . . ?
C51 C49 H49 108.06(8) . . ?
C51 C49 C50 109.64(12) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C49 109.5 . . ?
H51b C51 C49 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C49 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H52 C52 C48 108.11(8) . . ?
C53 C52 C48 108.50(13) . . ?
C53 C52 H52 108.11(9) . . ?
C54 C52 C48 114.16(13) . . ?
C54 C52 H52 108.11(8) . . ?
C54 C52 C53 109.68(14) . . ?
H53a C53 C52 109.5 . . ?
H53b C53 C52 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C52 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H54a C54 C52 109.5 . . ?
H54b C54 C52 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C52 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
C17 N1 C5 120.29(12) . . ?
V1 N1 C5 144.38(9) . . ?
V1 N1 C17 89.31(8) . . ?
C18 N2 C17 118.78(11) . . ?
V1 N2 C17 89.95(8) . . ?
V1 N2 C18 149.96(9) . . ?
C42 N3 C30 121.64(12) . . ?
V1 N3 C30 145.48(9) . . ?
V1 N3 C42 90.88(8) . . ?
C43 N4 C42 122.62(12) . . ?
V1 N4 C42 91.05(8) . . ?
V1 N4 C43 146.06(9) . . ?
C4 O1 C1 110.35(11) . . ?
V1 O1 C1 125.34(9) . . ?
V1 O1 C4 124.31(9) . . ?
N2 V1 N1 63.36(4) . . ?
N3 V1 N1 117.06(5) . . ?
N3 V1 N2 140.26(5) . . ?
N4 V1 N1 178.45(4) . . ?
N4 V1 N2 116.03(4) . . ?
N4 V1 N3 62.37(4) . . ?
O1 V1 N1 90.10(5) . . ?
O1 V1 N2 126.97(5) . . ?
O1 V1 N3 92.24(5) . . ?
O1 V1 N4 91.36(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
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.528(2) . ?
C1 O1 1.4407(18) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.528(2) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.512(2) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 O1 1.4410(18) . ?
C5 C6 1.416(2) . ?
C5 C10 1.408(2) . ?
C5 N1 1.4209(17) . ?
C6 C7 1.398(2) . ?
C6 C11 1.526(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(2) . ?
C10 C14 1.518(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.537(2) . ?
C11 C13 1.528(2) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(3) . ?
C14 C16 1.506(3) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17 0.9500 . ?
C17 N1 1.3176(18) . ?
C17 N2 1.3371(18) . ?
C18 C19 1.411(2) . ?
C18 C23 1.413(2) . ?
C18 N2 1.4277(17) . ?
C19 C20 1.395(2) . ?
C19 C24 1.525(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(2) . ?
C23 C27 1.521(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.525(2) . ?
C24 C26 1.525(2) . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(2) . ?
C27 C29 1.534(2) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 C31 1.412(2) . ?
C30 C35 1.407(2) . ?
C30 N3 1.4276(18) . ?
C31 C32 1.392(2) . ?
C31 C36 1.518(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(2) . ?
C35 C39 1.524(2) . ?
C36 H36 1.0000 . ?
C36 C37 1.522(2) . ?
C36 C38 1.525(2) . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.536(2) . ?
C39 C41 1.534(2) . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 H42 0.9500 . ?
C42 N3 1.3257(18) . ?
C42 N4 1.3210(18) . ?
C43 C44 1.410(2) . ?
C43 C48 1.414(2) . ?
C43 N4 1.4190(17) . ?
C44 C45 1.398(2) . ?
C44 C49 1.522(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(2) . ?
C48 C52 1.518(2) . ?
C49 H49 1.0000 . ?
C49 C50 1.534(2) . ?
C49 C51 1.532(2) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.530(2) . ?
C52 C54 1.530(2) . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
N1 V1 2.1601(12) . ?
N2 V1 2.1332(12) . ?
N3 V1 2.1638(12) . ?
N4 V1 2.1628(11) . ?
O1 V1 2.1242(11) . ?
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 0.500 0.500 525.8 65.0 '1.5 C5H12'
2 0.500 0.000 0.000 525.8 65.0 '1.5 C5H12'
