# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9605_complex2
_database_code_depnum_ccdc_archive 'CCDC 2379015'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C41 H54 N3 V, C5 H12'
_chemical_formula_sum            'C46 H66 N3 V'
_chemical_formula_weight         711.95

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.2051(15)
_cell_length_b                   12.7630(2)
_cell_length_c                   27.536(2)
_cell_angle_alpha                90
_cell_angle_beta                 145.799(17)
_cell_angle_gamma                90
_cell_volume                     4188.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34697
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.9700
_cell_measurement_theta_min      2.2190
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -17 -10 0.1247
-30 1 29 0.0299
30 -1 -30 0.0338
-14 16 14 0.1276
1 2 -22 0.2564
-28 -7 27 0.0541
14 -1 -34 0.2441
-14 1 34 0.2081
27 7 -27 0.0504
29 0 -26 0.0373
14 -16 -14 0.1141

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.9981 -16.6548 -9.8085 0.2308 0.9605 0.1556
-29.6070 0.6378 28.8180 -0.9819 -0.1818 -0.0536
29.7549 -0.8020 -30.0041 0.9782 0.1811 0.1017
-13.9106 15.8952 13.6319 -0.3276 -0.9243 -0.1958
0.6232 1.9344 -22.3460 -0.1130 -0.3160 0.9420
-27.5128 -6.7975 27.2391 -0.9723 0.2335 0.0088
14.2946 -1.0128 -34.4580 0.3260 -0.0774 0.9422
-14.2103 1.0391 34.3988 -0.3228 0.0766 -0.9434
27.4003 6.8619 -26.7173 0.9720 -0.2335 -0.0279
28.9961 -0.2503 -25.7997 0.9816 0.1819 -0.0588
13.9247 -15.9012 -13.8500 0.3266 0.9227 0.2049

_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.121
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   0.50   45.00    --  -14.00  37.00 -30.00   52
  2  ω    -30.00  20.00   0.50   45.00    --  -14.00  37.00 -30.00  100
  3  ω    -48.00  -3.00   0.50   45.00    --   14.62 -37.00 -30.00   90
  4  ω    -25.00  13.00   0.50   45.00    --  -14.00 -77.00   0.00   76
  5  ω     -7.00  22.00   0.50   45.00    --  -14.00 -99.00   0.00   58
  6  ω     23.00  49.00   0.50   45.00    --   14.62 -99.00 -30.00   52
  7  ω    -24.00   6.00   0.50   45.00    --  -14.00 -77.00  60.00   60
  8  ω    -44.00   5.00   0.50   45.00    --   14.62 -19.00  90.00   98
  9  ω     -1.00  58.00   0.50   45.00    --   14.62  57.00  60.00  118
 10  ω     10.00  57.00   0.50   45.00    --   14.62  57.00 120.00   94
 11  ω     25.00  59.00   0.50   45.00    --   14.62  57.00 150.00   68
 12  ω    -53.00 -13.00   0.50   45.00    --   14.62 -19.00 150.00   80
 13  ω    -46.00 -12.00   0.50   45.00    --   14.62 -19.00 120.00   68
 14  ω    -82.00 -21.00   0.50   45.00    --  -14.00 -37.00   0.00  122
 15  ω    -56.00 -22.00   0.50   45.00    --   14.62 -19.00 -90.00   68
 16  ω     -7.00  21.00   0.50   45.00    --  -14.00 -99.00-120.00   56
 17  ω     21.00  50.00   0.50   45.00    --   14.62-112.00-127.00   58
 18  ω     -5.00  20.00   0.50   45.00    --  -14.00 -99.00-150.00   50
 19  ω     -4.00  21.00   0.50   45.00    --  -14.00 -99.00-180.00   50
 20  ω    -53.00 -28.00   0.50   45.00    --   14.62 -19.00-120.00   50
 21  ω    -27.00   1.00   0.50   45.00    --  -14.00  37.00-150.00   56
 22  ω      5.00  49.00   0.50   45.00    --  -14.00  37.00-150.00   88
 23  ω     -6.00  55.00   0.50   45.00    --   14.62  57.00-150.00  122
 24  ω     -7.00  18.00   0.50   45.00    --   14.62  77.00-150.00   50
 25  ω    -51.00 -24.00   0.50   45.00    --  -14.00 125.00-180.00   54
 26  ω    -57.00 -32.00   0.50   45.00    --   14.62 -19.00-180.00   50
 27  ω    -57.00 -31.00   0.50   45.00    --  -14.00 112.00 -34.00   52
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400780000
_diffrn_orient_matrix_UB_12      0.0085335000
_diffrn_orient_matrix_UB_13      0.0069149000
_diffrn_orient_matrix_UB_21      0.0146044000
_diffrn_orient_matrix_UB_22      -0.0538481000
_diffrn_orient_matrix_UB_23      0.0098869000
_diffrn_orient_matrix_UB_31      -0.0414789000
_diffrn_orient_matrix_UB_32      -0.0106805000
_diffrn_orient_matrix_UB_33      -0.0442368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7759
_reflns_number_total             9922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.112
_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)+(0.0419P)²+1.5186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1076
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 C44'-C43 = C44*-C43 = C44-C43 = C45'-C44' = C44*-C45* = C45-C44 = C45-C46 =
 C46-C45* = C45'-C46
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C44' \\sim C42 \\sim C43 \\sim C44 \\sim C44* \\sim C45 \\sim C45' \\sim C45*
\\sim C46: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
within 2A
4. Others
 Fixed Sof: H43A(0.4) H43B(0.4) H43C(0.38) H43D(0.38) H43E(0.22) H43F(0.22)
 C44(0.4) H44A(0.4) H44B(0.4) C44'(0.22) H44C(0.22) H44D(0.22) C44*(0.38)
 H44E(0.38) H44F(0.38) C45(0.4) H45A(0.4) H45B(0.4) C45'(0.22) H45C(0.22)
 H45D(0.22) C45*(0.38) H45E(0.38) H45F(0.38) H46D(0.38) H46E(0.38) H46F(0.38)
 H46A(0.4) H46B(0.4) H46C(0.4) H46G(0.22) H46H(0.22) H46I(0.22)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C43(H43C,H43D), C43(H43E,H43F), C44(H44A,H44B), C44'(H44C,
 H44D), C44*(H44E,H44F), C45(H45A,H45B), C45'(H45C,H45D), C45*(H45E,H45F)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
5.d X=CH2 refined with riding coordinates:
 C4(H4A,H4B)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C46(H46D,H46E,H46F), C46(H46A,H46B,
 H46C), C46(H46G,H46H,H46I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
V1 V 0.28155(2) 0.21746(2) 0.56445(2) 0.01438(7) Uani 1 1 d . . . . .
N1 N 0.33623(10) 0.23981(10) 0.53642(8) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.21819(10) 0.34762(10) 0.53871(8) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.37031(10) 0.15609(10) 0.65996(8) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.26623(13) 0.30053(12) 0.46168(10) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.16156(13) 0.33875(12) 0.41768(10) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.100498 0.347671 0.357004 0.022 Uiso 1 1 calc R U . . .
C3 C 0.13868(12) 0.36314(12) 0.45003(10) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.28946(15) 0.32043(14) 0.42966(11) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.355824 0.293089 0.457634 0.033 Uiso 1 1 calc R U . . .
H4B H 0.239519 0.361849 0.379026 0.033 Uiso 1 1 calc R U . . .
C5 C 0.02369(13) 0.39894(14) 0.39204(10) 0.0230(3) Uani 1 1 d . . . . .
H5A H -0.012272 0.344011 0.388535 0.035 Uiso 1 1 calc R U . . .
H5B H -0.021791 0.413172 0.334169 0.035 Uiso 1 1 calc R U . . .
H5C H 0.030224 0.462954 0.415656 0.035 Uiso 1 1 calc R U . . .
C6 C 0.44372(13) 0.20421(12) 0.58746(10) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.53883(13) 0.26757(13) 0.65502(10) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.64333(14) 0.22752(15) 0.70900(11) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.708523 0.268754 0.755875 0.033 Uiso 1 1 calc R U . . .
C9 C 0.65415(15) 0.12883(15) 0.69575(12) 0.0316(4) Uani 1 1 d . . . . .
H9 H 0.726286 0.102516 0.733532 0.038 Uiso 1 1 calc R U . . .
C10 C 0.55989(14) 0.06868(14) 0.62749(11) 0.0279(4) Uani 1 1 d . . . . .
H10 H 0.567897 0.001481 0.618166 0.033 Uiso 1 1 calc R U . . .
C11 C 0.45284(13) 0.10447(13) 0.57175(10) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.52916(13) 0.37530(13) 0.67163(10) 0.0214(3) Uani 1 1 d . . . . .
H12 H 0.449179 0.398125 0.617794 0.026 Uiso 1 1 calc R U . . .
C13 C 0.55798(15) 0.37016(14) 0.74417(11) 0.0277(4) Uani 1 1 d . . . . .
H13A H 0.506034 0.322272 0.727473 0.042 Uiso 1 1 calc R U . . .
H13B H 0.551340 0.440219 0.754222 0.042 Uiso 1 1 calc R U . . .
H13C H 0.634995 0.344687 0.797218 0.042 Uiso 1 1 calc R U . . .
C14 C 0.60172(15) 0.45678(14) 0.69189(12) 0.0284(4) Uani 1 1 d . . . . .
H14A H 0.680999 0.437673 0.745633 0.043 Uiso 1 1 calc R U . . .
H14B H 0.589180 0.525820 0.698499 0.043 Uiso 1 1 calc R U . . .
H14C H 0.581465 0.459036 0.644510 0.043 Uiso 1 1 calc R U . . .
C15 C 0.35205(14) 0.03591(14) 0.49727(11) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.283122 0.075659 0.462811 0.031 Uiso 1 1 calc R U . . .
C16 C 0.34349(15) 0.00944(16) 0.43771(12) 0.0333(4) Uani 1 1 d . . . . .
H16A H 0.341444 0.074397 0.417448 0.050 Uiso 1 1 calc R U . . .
H16B H 0.274798 -0.030764 0.388025 0.050 Uiso 1 1 calc R U . . .
H16C H 0.408763 -0.032255 0.469539 0.050 Uiso 1 1 calc R U . . .
C17 C 0.35578(17) -0.06496(15) 0.52965(14) 0.0375(5) Uani 1 1 d . . . . .
H17A H 0.423966 -0.104247 0.565100 0.056 Uiso 1 1 calc R U . . .
H17B H 0.289763 -0.107822 0.480164 0.056 Uiso 1 1 calc R U . . .
H17C H 0.355986 -0.047398 0.564434 0.056 Uiso 1 1 calc R U . . .
C18 C 0.22328(12) 0.42119(12) 0.58144(9) 0.0173(3) Uani 1 1 d . . . . .
C19 C 0.19037(12) 0.38957(13) 0.60742(10) 0.0190(3) Uani 1 1 d . . . . .
C20 C 0.19687(13) 0.46217(14) 0.64941(10) 0.0238(4) Uani 1 1 d . . . . .
H20 H 0.175777 0.441464 0.667830 0.029 Uiso 1 1 calc R U . . .
C21 C 0.23332(14) 0.56336(14) 0.66468(11) 0.0272(4) Uani 1 1 d . . . . .
H21 H 0.236968 0.611767 0.693169 0.033 Uiso 1 1 calc R U . . .
C22 C 0.26451(14) 0.59390(13) 0.63826(11) 0.0252(4) Uani 1 1 d . . . . .
H22 H 0.288548 0.663923 0.648226 0.030 Uiso 1 1 calc R U . . .
C23 C 0.26145(12) 0.52423(13) 0.59735(10) 0.0196(3) Uani 1 1 d . . . . .
C24 C 0.14533(14) 0.28100(13) 0.58988(11) 0.0225(3) Uani 1 1 d . . . . .
H24 H 0.141590 0.241176 0.556272 0.027 Uiso 1 1 calc R U . . .
C25 C 0.22425(17) 0.22167(14) 0.67443(12) 0.0323(4) Uani 1 1 d . . . . .
H25A H 0.298053 0.214313 0.706122 0.048 Uiso 1 1 calc R U . . .
H25B H 0.193247 0.152070 0.661443 0.048 Uiso 1 1 calc R U . . .
H25C H 0.231927 0.260702 0.709788 0.048 Uiso 1 1 calc R U . . .
C26 C 0.02604(16) 0.28649(17) 0.53492(13) 0.0367(5) Uani 1 1 d . . . . .
H26A H 0.027948 0.322006 0.567680 0.055 Uiso 1 1 calc R U . . .
H26B H -0.003424 0.215366 0.520309 0.055 Uiso 1 1 calc R U . . .
H26C H -0.022478 0.325591 0.481724 0.055 Uiso 1 1 calc R U . . .
C27 C 0.29769(13) 0.56269(13) 0.57045(10) 0.0226(3) Uani 1 1 d . . . . .
H27 H 0.315232 0.500059 0.561166 0.027 Uiso 1 1 calc R U . . .
C28 C 0.40289(15) 0.63182(15) 0.63959(12) 0.0322(4) Uani 1 1 d . . . . .
H28A H 0.383661 0.699798 0.641649 0.048 Uiso 1 1 calc R U . . .
H28B H 0.432065 0.642352 0.625258 0.048 Uiso 1 1 calc R U . . .
H28C H 0.460144 0.597471 0.696032 0.048 Uiso 1 1 calc R U . . .
C29 C 0.20349(16) 0.62405(15) 0.48559(12) 0.0345(4) Uani 1 1 d . . . . .
H29A H 0.137682 0.578757 0.439862 0.052 Uiso 1 1 calc R U . . .
H29B H 0.228919 0.647761 0.469777 0.052 Uiso 1 1 calc R U . . .
H29C H 0.183544 0.684910 0.492794 0.052 Uiso 1 1 calc R U . . .
C30 C 0.18897(12) 0.09554(12) 0.51630(10) 0.0174(3) Uani 1 1 d . . . . .
C31 C 0.28155(12) 0.07483(12) 0.60308(10) 0.0173(3) Uani 1 1 d . . . . .
C32 C 0.08145(13) 0.03835(13) 0.43546(10) 0.0208(3) Uani 1 1 d . . . . .
C33 C -0.00935(14) 0.07044(15) 0.41462(11) 0.0294(4) Uani 1 1 d . . . . .
H33A H 0.014292 0.049679 0.462382 0.044 Uiso 1 1 calc R U . . .
H33B H -0.080138 0.035495 0.361448 0.044 Uiso 1 1 calc R U . . .
H33C H -0.019931 0.146550 0.406787 0.044 Uiso 1 1 calc R U . . .
C34 C 0.04246(15) 0.07306(16) 0.36007(11) 0.0309(4) Uani 1 1 d . . . . .
H34A H 0.031699 0.149183 0.352931 0.046 Uiso 1 1 calc R U . . .
H34B H -0.028560 0.038352 0.306910 0.046 Uiso 1 1 calc R U . . .
H34C H 0.099317 0.053839 0.372164 0.046 Uiso 1 1 calc R U . . .
C35 C 0.09456(15) -0.08116(14) 0.44399(12) 0.0301(4) Uani 1 1 d . . . . .
H35A H 0.153574 -0.101404 0.458641 0.045 Uiso 1 1 calc R U . . .
H35B H 0.023537 -0.113756 0.389104 0.045 Uiso 1 1 calc R U . . .
H35C H 0.114964 -0.104713 0.489692 0.045 Uiso 1 1 calc R U . . .
C36 C 0.31359(13) -0.01643(12) 0.65390(10) 0.0177(3) Uani 1 1 d . . . . .
C37 C 0.24189(14) -0.05334(13) 0.64448(10) 0.0217(3) Uani 1 1 d . . . . .
H37 H 0.169571 -0.023195 0.602302 0.026 Uiso 1 1 calc R U . . .
C38 C 0.27605(15) -0.13386(13) 0.69656(11) 0.0260(4) Uani 1 1 d . . . . .
H38 H 0.227618 -0.157672 0.690790 0.031 Uiso 1 1 calc R U . . .
C39 C 0.38025(15) -0.17981(14) 0.75691(11) 0.0281(4) Uani 1 1 d . . . . .
H39 H 0.403525 -0.234780 0.792705 0.034 Uiso 1 1 calc R U . . .
C40 C 0.45065(14) -0.14518(13) 0.76491(11) 0.0262(4) Uani 1 1 d . . . . .
H40 H 0.521096 -0.178302 0.804803 0.031 Uiso 1 1 calc R U . . .
C41 C 0.41859(13) -0.06251(13) 0.71493(10) 0.0218(3) Uani 1 1 d . . . . .
H41 H 0.468346 -0.037264 0.722350 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8462(3) 0.3007(3) 0.7148(2) 0.0854(9) Uani 1 1 d . U . . .
H42A H 0.823040 0.244677 0.722194 0.128 Uiso 1 1 calc R U . . .
H42B H 0.917809 0.330121 0.771311 0.128 Uiso 1 1 calc R U . . .
H42C H 0.854906 0.272163 0.687489 0.128 Uiso 1 1 calc R U . . .
C43 C 0.7608(2) 0.3831(2) 0.65991(16) 0.0714(8) Uani 1 1 d D U . . .
H43A H 0.778581 0.440391 0.648300 0.086 Uiso 0.4 1 calc R U P A 1
H43B H 0.745664 0.411971 0.683026 0.086 Uiso 0.4 1 calc R U P A 1
H43C H 0.776516 0.426972 0.641104 0.086 Uiso 0.38 1 calc R U P B 2
H43D H 0.775647 0.427585 0.698135 0.086 Uiso 0.38 1 calc R U P B 2
H43E H 0.801793 0.447141 0.676279 0.086 Uiso 0.22 1 calc R U P C 3
H43F H 0.741060 0.393287 0.681978 0.086 Uiso 0.22 1 calc R U P C 3
C44 C 0.6637(4) 0.3099(5) 0.5794(3) 0.0434(9) Uani 0.4 1 d D U P D 1
H44A H 0.685407 0.279033 0.561527 0.052 Uiso 0.4 1 calc R U P D 1
H44B H 0.652154 0.251871 0.595310 0.052 Uiso 0.4 1 calc R U P D 1
C44' C 0.6503(8) 0.3900(9) 0.5630(5) 0.066(2) Uani 0.22 1 d D U P D 3
H44C H 0.663680 0.388454 0.536075 0.079 Uiso 0.22 1 calc R U P D 3
H44D H 0.612745 0.456936 0.547183 0.079 Uiso 0.22 1 calc R U P D 3
C44* C 0.6347(5) 0.3623(6) 0.5793(3) 0.0546(12) Uani 0.38 1 d D U P D 2
H44E H 0.617771 0.305735 0.592017 0.065 Uiso 0.38 1 calc R U P D 2
H44F H 0.595139 0.426253 0.565080 0.065 Uiso 0.38 1 calc R U P D 2
C45 C 0.5560(4) 0.3705(5) 0.5050(3) 0.0548(12) Uani 0.4 1 d D U P D 1
H45A H 0.567994 0.430504 0.490403 0.066 Uiso 0.4 1 calc R U P D 1
H45B H 0.531696 0.398230 0.521365 0.066 Uiso 0.4 1 calc R U P D 1
C45' C 0.5741(7) 0.2977(8) 0.5290(5) 0.0444(14) Uani 0.22 1 d D U P D 3
H45C H 0.552284 0.304210 0.549638 0.053 Uiso 0.22 1 calc R U P D 3
H45D H 0.614976 0.230776 0.550831 0.053 Uiso 0.22 1 calc R U P D 3
C45* C 0.5906(4) 0.3313(5) 0.5021(3) 0.0416(9) Uani 0.38 1 d D U P D 2
H45E H 0.635363 0.272267 0.517578 0.050 Uiso 0.38 1 calc R U P D 2
H45F H 0.597579 0.391030 0.483775 0.050 Uiso 0.38 1 calc R U P D 2
C46 C 0.46554(18) 0.2982(2) 0.42670(14) 0.0500(5) Uani 1 1 d D U . . .
H46D H 0.438850 0.273037 0.378122 0.075 Uiso 0.38 1 calc R U P D 2
H46E H 0.420518 0.358620 0.408174 0.075 Uiso 0.38 1 calc R U P D 2
H46F H 0.458377 0.242152 0.446250 0.075 Uiso 0.38 1 calc R U P D 2
H46A H 0.393391 0.335031 0.380386 0.075 Uiso 0.4 1 calc R U P D 1
H46B H 0.459501 0.235415 0.443155 0.075 Uiso 0.4 1 calc R U P D 1
H46C H 0.485745 0.277878 0.406378 0.075 Uiso 0.4 1 calc R U P D 1
H46G H 0.427643 0.230285 0.404997 0.075 Uiso 0.22 1 calc R U P D 3
H46H H 0.487184 0.310967 0.406657 0.075 Uiso 0.22 1 calc R U P D 3
H46I H 0.414610 0.353749 0.405128 0.075 Uiso 0.22 1 calc R U P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
V1 N1 1.8711(12) . ?
V1 N2 1.8687(13) . ?
V1 N3 1.6985(14) . ?
V1 C30 1.9308(16) . ?
V1 C31 2.1084(16) . ?
N1 C1 1.409(2) . ?
N1 C6 1.4416(19) . ?
N2 C3 1.4263(19) . ?
N2 C18 1.4381(19) . ?
N3 C31 1.482(2) . ?
C1 C2 1.478(2) . ?
C1 C4 1.343(2) . ?
C2 C3 1.357(2) . ?
C3 C5 1.505(2) . ?
C6 C7 1.406(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.390(2) . ?
C7 C12 1.515(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.379(3) . ?
C10 C11 1.398(2) . ?
C11 C15 1.513(2) . ?
C12 C13 1.533(2) . ?
C12 C14 1.530(2) . ?
C15 C16 1.531(2) . ?
C15 C17 1.530(3) . ?
C18 C19 1.410(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.518(2) . ?
C20 C21 1.380(2) . ?
C21 C22 1.384(2) . ?
C22 C23 1.394(2) . ?
C23 C27 1.524(2) . ?
C24 C25 1.533(2) . ?
C24 C26 1.537(2) . ?
C27 C28 1.534(2) . ?
C27 C29 1.531(2) . ?
C30 C31 1.369(2) . ?
C30 C32 1.514(2) . ?
C31 C36 1.485(2) . ?
C32 C33 1.542(2) . ?
C32 C34 1.533(2) . ?
C32 C35 1.533(2) . ?
C36 C37 1.396(2) . ?
C36 C41 1.392(2) . ?
C37 C38 1.385(2) . ?
C38 C39 1.383(2) . ?
C39 C40 1.389(2) . ?
C40 C41 1.386(2) . ?
C42 C43 1.464(4) . ?
C43 C44 1.574(5) . ?
C43 C44' 1.509(8) . ?
C43 C44* 1.525(6) . ?
C44 C45 1.508(6) . ?
C44' C45' 1.540(9) . ?
C44* C45* 1.505(6) . ?
C45 C46 1.529(6) . ?
C45' C46 1.583(7) . ?
C45* C46 1.554(5) . ?

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
N1 V1 C30 117.69(6) . . ?
N1 V1 C31 126.75(6) . . ?
N2 V1 N1 101.79(6) . . ?
N2 V1 C30 116.89(6) . . ?
N2 V1 C31 131.21(6) . . ?
N3 V1 N1 115.97(6) . . ?
N3 V1 N2 121.70(6) . . ?
N3 V1 C30 83.50(7) . . ?
N3 V1 C31 44.20(6) . . ?
C30 V1 C31 39.31(6) . . ?
C1 N1 V1 115.00(10) . . ?
C1 N1 C6 120.21(12) . . ?
C6 N1 V1 124.71(10) . . ?
C3 N2 V1 103.52(9) . . ?
C3 N2 C18 119.52(12) . . ?
C18 N2 V1 136.58(10) . . ?
C31 N3 V1 82.75(9) . . ?
N1 C1 C2 115.62(13) . . ?
C4 C1 N1 123.21(15) . . ?
C4 C1 C2 121.14(15) . . ?
C3 C2 C1 130.37(14) . . ?
N2 C3 C5 116.26(13) . . ?
C2 C3 N2 122.27(13) . . ?
C2 C3 C5 121.25(14) . . ?
C7 C6 N1 119.33(14) . . ?
C7 C6 C11 121.02(14) . . ?
C11 C6 N1 119.57(14) . . ?
C6 C7 C12 121.15(14) . . ?
C8 C7 C6 118.48(15) . . ?
C8 C7 C12 120.32(15) . . ?
C9 C8 C7 121.24(16) . . ?
C10 C9 C8 119.79(16) . . ?
C9 C10 C11 121.43(16) . . ?
C6 C11 C15 122.70(14) . . ?
C10 C11 C6 117.97(15) . . ?
C10 C11 C15 119.34(15) . . ?
C7 C12 C13 110.29(14) . . ?
C7 C12 C14 112.37(13) . . ?
C14 C12 C13 110.94(14) . . ?
C11 C15 C16 111.26(14) . . ?
C11 C15 C17 111.25(15) . . ?
C17 C15 C16 109.99(15) . . ?
C19 C18 N2 119.65(14) . . ?
C19 C18 C23 120.47(14) . . ?
C23 C18 N2 119.88(13) . . ?
C18 C19 C24 123.06(14) . . ?
C20 C19 C18 118.61(15) . . ?
C20 C19 C24 118.31(14) . . ?
C21 C20 C19 121.33(15) . . ?
C20 C21 C22 119.61(16) . . ?
C21 C22 C23 121.48(16) . . ?
C18 C23 C27 122.69(14) . . ?
C22 C23 C18 118.48(15) . . ?
C22 C23 C27 118.83(15) . . ?
C19 C24 C25 111.02(14) . . ?
C19 C24 C26 111.22(14) . . ?
C25 C24 C26 111.01(15) . . ?
C23 C27 C28 112.48(14) . . ?
C23 C27 C29 111.15(13) . . ?
C29 C27 C28 108.81(15) . . ?
C31 C30 V1 77.36(10) . . ?
C31 C30 C32 135.66(15) . . ?
C32 C30 V1 146.92(12) . . ?
N3 C31 V1 53.05(7) . . ?
N3 C31 C36 111.21(13) . . ?
C30 C31 V1 63.33(9) . . ?
C30 C31 N3 116.37(14) . . ?
C30 C31 C36 132.41(14) . . ?
C36 C31 V1 164.16(12) . . ?
C30 C32 C33 108.53(13) . . ?
C30 C32 C34 108.75(13) . . ?
C30 C32 C35 113.12(14) . . ?
C34 C32 C33 108.08(14) . . ?
C34 C32 C35 108.74(14) . . ?
C35 C32 C33 109.50(14) . . ?
C37 C36 C31 120.71(14) . . ?
C41 C36 C31 119.84(14) . . ?
C41 C36 C37 119.37(15) . . ?
C38 C37 C36 120.09(15) . . ?
C39 C38 C37 120.41(16) . . ?
C38 C39 C40 119.67(16) . . ?
C41 C40 C39 120.30(16) . . ?
C40 C41 C36 120.11(15) . . ?
C42 C43 C44 95.0(3) . . ?
C42 C43 C44' 130.8(6) . . ?
C42 C43 C44* 124.1(4) . . ?
C45 C44 C43 110.8(4) . . ?
C43 C44' C45' 110.2(7) . . ?
C45* C44* C43 113.2(5) . . ?
C44 C45 C46 109.3(4) . . ?
C44' C45' C46 109.2(6) . . ?
C44* C45* C46 109.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9404_complex3
_database_code_depnum_ccdc_archive 'CCDC 2379016'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;

#Crystallographer: Patrick J. Carroll

_audit_creation_date             2020-04-24
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r6015)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C45 H64 N2 P V'
_chemical_formula_sum            'C45 H64 N2 P V'
_chemical_formula_weight         714.89

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.668(3)
_cell_length_b                   10.2592(10)
_cell_length_c                   20.923(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.771(6)
_cell_angle_gamma                90
_cell_volume                     8081.7(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plank
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                7093
_reflns_number_total             9295
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+11.9316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1308
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
V1 V 0.12386(2) 0.20018(3) 0.34502(2) 0.01688(9) Uani 1 1 d . . . . .
P1 P 0.11889(2) 0.42834(5) 0.32496(3) 0.02179(12) Uani 1 1 d . . . . .
N1 N 0.09516(4) 0.09222(16) 0.39546(8) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.15620(4) 0.07877(15) 0.31044(8) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.12006(6) 0.0353(2) 0.43848(10) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.15437(5) 0.0072(2) 0.42198(10) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.169246 -0.018655 0.457216 0.027 Uiso 1 1 calc R . . . .
C3 C 0.17248(5) 0.00908(19) 0.36115(10) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.05765(5) 0.0751(2) 0.40454(10) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.03737(5) 0.1738(2) 0.43205(10) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.00079(6) 0.1521(2) 0.43877(11) 0.0326(5) Uani 1 1 d . . . . .
H6 H -0.013222 0.217936 0.457624 0.039 Uiso 1 1 calc R . . . .
C7 C -0.01507(6) 0.0389(3) 0.41888(11) 0.0368(6) Uani 1 1 d . . . . .
H7 H -0.039847 0.026570 0.423624 0.044 Uiso 1 1 calc R . . . .
C8 C 0.00503(6) -0.0571(3) 0.39196(13) 0.0414(6) Uani 1 1 d . . . . .
H8 H -0.006098 -0.135739 0.378095 0.050 Uiso 1 1 calc R . . . .
C9 C 0.04152(6) -0.0414(2) 0.38456(12) 0.0362(6) Uani 1 1 d . . . . .
C10 C 0.05304(6) 0.3012(2) 0.45555(13) 0.0387(6) Uani 1 1 d . . . . .
H10 H 0.079057 0.299492 0.447457 0.046 Uiso 1 1 calc R . . . .
C11 C 0.04861(8) 0.3193(3) 0.52792(15) 0.0524(8) Uani 1 1 d . . . . .
H11A H 0.023289 0.324807 0.537010 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.060527 0.399794 0.541918 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.059204 0.244976 0.550895 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.03698(9) 0.4162(3) 0.4191(2) 0.0718(11) Uani 1 1 d . . . . .
H12a H 0.040524 0.404674 0.373239 0.108 Uiso 1 1 calc GR . . . .
H12b H 0.048570 0.496902 0.433649 0.108 Uiso 1 1 calc GR . . . .
H12c H 0.011497 0.421198 0.426908 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.06283(8) -0.1533(3) 0.35790(19) 0.0660(11) Uani 1 1 d . . . . .
H13 H 0.085789 -0.116746 0.343162 0.079 Uiso 1 1 calc R . . . .
C14 C 0.04420(12) -0.2167(4) 0.3007(2) 0.110(2) Uani 1 1 d . . . . .
H14a H 0.023268 -0.264202 0.314844 0.164 Uiso 1 1 calc GR . . . .
H14b H 0.060476 -0.277528 0.280520 0.164 Uiso 1 1 calc GR . . . .
H14c H 0.036790 -0.149404 0.269883 0.164 Uiso 1 1 calc GR . . . .
C15 C 0.07165(11) -0.2528(3) 0.4106(3) 0.0993(17) Uani 1 1 d . . . . .
H15a H 0.086206 -0.211069 0.444442 0.149 Uiso 1 1 calc GR . . . .
H15b H 0.084798 -0.325816 0.392613 0.149 Uiso 1 1 calc GR . . . .
H15c H 0.049587 -0.285059 0.428551 0.149 Uiso 1 1 calc GR . . . .
C16 C 0.10943(7) 0.0144(3) 0.50560(12) 0.0411(6) Uani 1 1 d . . . . .
H16a H 0.105266 0.098929 0.525901 0.062 Uiso 1 1 calc GR . . . .
H16b H 0.128408 -0.031845 0.529280 0.062 Uiso 1 1 calc GR . . . .
H16c H 0.087594 -0.037492 0.505827 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.20448(6) -0.0534(2) 0.35652(11) 0.0333(5) Uani 1 1 d . . . . .
H17a H 0.216756 -0.050803 0.317562 0.040 Uiso 1 1 calc R . . . .
H17b H 0.214364 -0.099250 0.392274 0.040 Uiso 1 1 calc R . . . .
C18 C 0.17056(5) 0.06801(18) 0.24790(9) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.19698(5) 0.15637(19) 0.22864(10) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.21025(5) 0.1436(2) 0.16732(10) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.227931 0.202604 0.153704 0.031 Uiso 1 1 calc R . . . .
C21 C 0.19823(5) 0.0475(2) 0.12627(10) 0.0289(5) Uani 1 1 d . . . . .
H21 H 0.207553 0.040623 0.084733 0.035 Uiso 1 1 calc R . . . .
C22 C 0.17251(6) -0.0391(2) 0.14558(10) 0.0281(5) Uani 1 1 d . . . . .
H22 H 0.164507 -0.105707 0.117074 0.034 Uiso 1 1 calc R . . . .
C23 C 0.15815(5) -0.0306(2) 0.20597(10) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.12978(6) -0.1279(2) 0.22533(11) 0.0329(5) Uani 1 1 d . . . . .
H24 H 0.116064 -0.087922 0.260474 0.040 Uiso 1 1 calc R . . . .
C25 C 0.10361(7) -0.1607(3) 0.17024(13) 0.0413(6) Uani 1 1 d . . . . .
H25a H 0.094598 -0.079821 0.150805 0.062 Uiso 1 1 calc GR . . . .
H25b H 0.083743 -0.211074 0.186627 0.062 Uiso 1 1 calc GR . . . .
H25c H 0.115722 -0.212157 0.138023 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.14676(9) -0.2516(3) 0.25079(17) 0.0622(9) Uani 1 1 d . . . . .
H26a H 0.160522 -0.292400 0.217200 0.093 Uiso 1 1 calc GR . . . .
H26b H 0.128226 -0.311863 0.264205 0.093 Uiso 1 1 calc GR . . . .
H26c H 0.162542 -0.230792 0.287487 0.093 Uiso 1 1 calc GR . . . .
C27 C 0.21138(5) 0.2640(2) 0.27170(10) 0.0240(4) Uani 1 1 d . . . . .
H27 H 0.198742 0.259147 0.312975 0.029 Uiso 1 1 calc R . . . .
C28 C 0.25123(6) 0.2464(2) 0.28667(12) 0.0333(5) Uani 1 1 d . . . . .
H28a H 0.255297 0.162160 0.307716 0.050 Uiso 1 1 calc GR . . . .
H28b H 0.259641 0.316658 0.315050 0.050 Uiso 1 1 calc GR . . . .
H28c H 0.264208 0.249255 0.246817 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.20423(6) 0.3987(2) 0.24249(12) 0.0326(5) Uani 1 1 d . . . . .
H29a H 0.217008 0.406977 0.202598 0.049 Uiso 1 1 calc GR . . . .
H29b H 0.212409 0.466213 0.272613 0.049 Uiso 1 1 calc GR . . . .
H29c H 0.178690 0.409032 0.233554 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.09959(5) 0.2907(2) 0.28316(10) 0.0219(4) Uani 1 1 d . . . . .
C31 C 0.07572(6) 0.2997(2) 0.22372(11) 0.0300(5) Uani 1 1 d . . . . .
C32 C 0.04863(8) 0.1884(4) 0.22911(15) 0.0621(9) Uani 1 1 d . . . . .
H32a H 0.061144 0.104611 0.230217 0.093 Uiso 1 1 calc GR . . . .
H32b H 0.032037 0.190565 0.192120 0.093 Uiso 1 1 calc GR . . . .
H32c H 0.035456 0.198985 0.268438 0.093 Uiso 1 1 calc GR . . . .
C33 C 0.05564(10) 0.4278(3) 0.21854(17) 0.0725(11) Uani 1 1 d . . . . .
H33a H 0.043061 0.443364 0.258131 0.109 Uiso 1 1 calc GR . . . .
H33b H 0.038463 0.423710 0.182451 0.109 Uiso 1 1 calc GR . . . .
H33c H 0.072438 0.499036 0.211698 0.109 Uiso 1 1 calc GR . . . .
C34 C 0.09769(8) 0.2756(4) 0.16550(13) 0.0672(10) Uani 1 1 d . . . . .
H34a H 0.115747 0.343858 0.162439 0.101 Uiso 1 1 calc GR . . . .
H34b H 0.082212 0.276821 0.126984 0.101 Uiso 1 1 calc GR . . . .
H34c H 0.109328 0.190380 0.169393 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.14319(5) 0.35267(19) 0.38566(9) 0.0201(4) Uani 1 1 d . . . . .
C36 C 0.16423(7) 0.4206(3) 0.43843(13) 0.0217(4) Uani 0.85 1 d . U P A 1
C37 C 0.14827(10) 0.3856(4) 0.50288(14) 0.0566(11) Uani 0.85 1 d . U P A 1
H37a H 0.148394 0.289723 0.508450 0.068 Uiso 0.85 1 calc R . P A 1
H37b H 0.123324 0.415812 0.503478 0.068 Uiso 0.85 1 calc R . P A 1
C38 C 0.16995(12) 0.4500(4) 0.55848(15) 0.0687(13) Uani 0.85 1 d . U P A 1
H38 H 0.159246 0.426723 0.600113 0.082 Uiso 0.85 1 calc R . P A 1
C39 C 0.20801(12) 0.4009(4) 0.55778(18) 0.0649(12) Uani 0.85 1 d . U P A 1
H39a H 0.221938 0.439702 0.593900 0.078 Uiso 0.85 1 calc R . P A 1
H39b H 0.208336 0.304972 0.562955 0.078 Uiso 0.85 1 calc R . P A 1
C40 C 0.22453(9) 0.4373(3) 0.49551(18) 0.0410(8) Uani 0.85 1 d . U P A 1
H40 H 0.249656 0.405849 0.495617 0.049 Uiso 0.85 1 calc R . P A 1
C41 C 0.22388(8) 0.5843(3) 0.48790(15) 0.0317(6) Uani 0.85 1 d . U P A 1
H41a H 0.237700 0.625155 0.523596 0.038 Uiso 0.85 1 calc R . P A 1
H41b H 0.235069 0.608709 0.447406 0.038 Uiso 0.85 1 calc R . P A 1
C42 C 0.18610(8) 0.6340(3) 0.48745(16) 0.0340(7) Uani 0.85 1 d . U P A 1
H42 H 0.185989 0.730823 0.481990 0.041 Uiso 0.85 1 calc R . P A 1
C43 C 0.16490(7) 0.5700(2) 0.43159(14) 0.0325(6) Uani 0.85 1 d . U P A 1
H43a H 0.140262 0.603695 0.430514 0.039 Uiso 0.85 1 calc R . P A 1
H43b H 0.175810 0.593555 0.390722 0.039 Uiso 0.85 1 calc R . P A 1
C44 C 0.20324(7) 0.3734(3) 0.43950(14) 0.0344(6) Uani 0.85 1 d . U P A 1
H44a H 0.203928 0.277403 0.444233 0.041 Uiso 0.85 1 calc R . P A 1
H44b H 0.214198 0.396175 0.398581 0.041 Uiso 0.85 1 calc R . P A 1
C45 C 0.16870(10) 0.5985(4) 0.54927(19) 0.0580(11) Uani 0.85 1 d . U P A 1
H45a H 0.143725 0.628684 0.547996 0.070 Uiso 0.85 1 calc R . P A 1
H45b H 0.181309 0.642015 0.585612 0.070 Uiso 0.85 1 calc R . P A 1
C36' C 0.1664(2) 0.4072(9) 0.4383(4) 0.0217(4) Uani 0.15 1 d . U P A 2
C37' C 0.14294(19) 0.4820(11) 0.4847(5) 0.037(3) Uani 0.15 1 d G U P A 2
H37a' H 0.130141 0.552781 0.461487 0.044 Uiso 0.15 1 calc R . P A 2
H37b' H 0.125116 0.422270 0.502432 0.044 Uiso 0.15 1 calc R . P A 2
C38' C 0.1662(3) 0.5401(11) 0.5394(4) 0.046(4) Uani 0.15 1 d G U P A 2
H38' H 0.150855 0.588719 0.569438 0.055 Uiso 0.15 1 calc R . P A 2
C39' C 0.1857(3) 0.4294(12) 0.5755(3) 0.0649(12) Uani 0.15 1 d G U P A 2
H39a' H 0.168213 0.369221 0.593939 0.078 Uiso 0.15 1 calc R . P A 2
H39b' H 0.200562 0.466109 0.610952 0.078 Uiso 0.15 1 calc R . P A 2
C40' C 0.2093(3) 0.3544(10) 0.5292(5) 0.056(4) Uani 0.15 1 d G U P A 2
H40' H 0.221971 0.282441 0.552776 0.067 Uiso 0.15 1 calc R . P A 2
C41' C 0.23661(19) 0.4484(12) 0.5013(6) 0.055(5) Uani 0.15 1 d G U P A 2
H41a' H 0.252006 0.400537 0.471790 0.066 Uiso 0.15 1 calc R . P A 2
H41b' H 0.251834 0.485233 0.536212 0.066 Uiso 0.15 1 calc R . P A 2
C42' C 0.2172(2) 0.5592(9) 0.4650(5) 0.042(4) Uani 0.15 1 d G U P A 2
H42' H 0.234989 0.620196 0.446863 0.050 Uiso 0.15 1 calc R . P A 2
C43' C 0.1938(3) 0.5011(10) 0.4105(3) 0.031(3) Uani 0.15 1 d G U P A 2
H43a' H 0.181424 0.571981 0.386715 0.037 Uiso 0.15 1 calc R . P A 2
H43b' H 0.208903 0.453620 0.380280 0.037 Uiso 0.15 1 calc R . P A 2
C44' C 0.1860(3) 0.2967(7) 0.4746(5) 0.034(3) Uani 0.15 1 d G U P A 2
H44a' H 0.168461 0.235524 0.492266 0.041 Uiso 0.15 1 calc R . P A 2
H44b' H 0.200965 0.247677 0.444879 0.041 Uiso 0.15 1 calc R . P A 2
C45' C 0.1936(3) 0.6338(8) 0.5114(5) 0.045(5) Uani 0.15 1 d G U P A 2
H45a' H 0.208493 0.671977 0.546380 0.054 Uiso 0.15 1 calc R . P A 2
H45b' H 0.181180 0.705691 0.488401 0.054 Uiso 0.15 1 calc R . P A 2


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
V1 P1 2.3844(6) . ?
V1 N1 1.8919(16) . ?
V1 N2 1.9009(16) . ?
V1 C30 1.817(2) . ?
V1 C35 1.914(2) . ?
P1 C30 1.802(2) . ?
P1 C35 1.727(2) . ?
N1 C1 1.407(3) . ?
N1 C4 1.442(2) . ?
N2 C3 1.405(2) . ?
N2 C18 1.435(2) . ?
C1 C2 1.378(3) . ?
C1 C16 1.488(3) . ?
C2 C3 1.463(3) . ?
C3 C17 1.371(3) . ?
C4 C5 1.403(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.407(3) . ?
C5 C10 1.510(3) . ?
C6 C7 1.366(4) . ?
C7 C8 1.374(4) . ?
C8 C9 1.397(3) . ?
C9 C13 1.517(4) . ?
C10 C11 1.540(4) . ?
C10 C12 1.521(4) . ?
C13 C14 1.515(5) . ?
C13 C15 1.531(6) . ?
C18 C19 1.414(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.397(3) . ?
C19 C27 1.514(3) . ?
C20 C21 1.375(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.526(3) . ?
C24 C25 1.531(3) . ?
C24 C26 1.510(4) . ?
C27 C28 1.535(3) . ?
C27 C29 1.532(3) . ?
C30 C31 1.515(3) . ?
C31 C32 1.538(4) . ?
C31 C33 1.518(4) . ?
C31 C34 1.514(4) . ?
C35 C36 1.510(3) . ?
C35 C36' 1.494(7) . ?
C36 C37 1.536(4) . ?
C36 C43 1.540(4) . ?
C36 C44 1.546(4) . ?
C37 C38 1.549(4) . ?
C38 C39 1.520(6) . ?
C38 C45 1.536(6) . ?
C39 C40 1.508(6) . ?
C40 C41 1.517(4) . ?
C40 C44 1.546(4) . ?
C41 C42 1.511(4) . ?
C42 C43 1.542(4) . ?
C42 C45 1.512(5) . ?
C36' C37' 1.5389 . ?
C36' C43' 1.5395 . ?
C36' C44' 1.5391 . ?
C37' C38' 1.5388 . ?
C38' C39' 1.5395 . ?
C38' C45' 1.5393 . ?
C39' C40' 1.5398 . ?
C40' C41' 1.5389 . ?
C40' C44' 1.5391 . ?
C41' C42' 1.5394 . ?
C42' C43' 1.5395 . ?
C42' C45' 1.5395 . ?

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
N1 V1 P1 129.04(5) . . ?
N1 V1 N2 102.27(7) . . ?
N1 V1 C35 116.55(8) . . ?
N2 V1 P1 128.61(5) . . ?
N2 V1 C35 117.73(7) . . ?
C30 V1 P1 48.51(6) . . ?
C30 V1 N1 114.41(8) . . ?
C30 V1 N2 112.21(8) . . ?
C30 V1 C35 94.28(9) . . ?
C35 V1 P1 45.77(6) . . ?
C30 P1 V1 49.06(7) . . ?
C35 P1 V1 52.57(7) . . ?
C35 P1 C30 101.63(10) . . ?
C1 N1 V1 102.64(12) . . ?
C1 N1 C4 120.11(16) . . ?
C4 N1 V1 136.37(13) . . ?
C3 N2 V1 108.42(12) . . ?
C3 N2 C18 118.77(15) . . ?
C18 N2 V1 131.41(12) . . ?
N1 C1 C16 118.04(18) . . ?
C2 C1 N1 122.56(18) . . ?
C2 C1 C16 119.24(19) . . ?
C1 C2 C3 132.95(19) . . ?
N2 C3 C2 117.36(17) . . ?
C17 C3 N2 123.28(18) . . ?
C17 C3 C2 119.34(19) . . ?
C5 C4 N1 120.93(18) . . ?
C9 C4 N1 118.88(18) . . ?
C9 C4 C5 120.18(19) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C10 123.12(18) . . ?
C6 C5 C10 118.6(2) . . ?
C7 C6 C5 121.6(2) . . ?
C6 C7 C8 119.6(2) . . ?
C7 C8 C9 121.3(2) . . ?
C4 C9 C13 121.8(2) . . ?
C8 C9 C4 119.0(2) . . ?
C8 C9 C13 119.1(2) . . ?
C5 C10 C11 111.8(2) . . ?
C5 C10 C12 111.3(3) . . ?
C12 C10 C11 110.2(2) . . ?
C9 C13 C15 110.2(3) . . ?
C14 C13 C9 112.2(3) . . ?
C14 C13 C15 111.6(3) . . ?
C19 C18 N2 119.92(17) . . ?
C23 C18 N2 119.71(17) . . ?
C23 C18 C19 120.36(18) . . ?
C18 C19 C27 122.67(17) . . ?
C20 C19 C18 118.46(19) . . ?
C20 C19 C27 118.87(18) . . ?
C21 C20 C19 121.36(19) . . ?
C20 C21 C22 119.87(19) . . ?
C21 C22 C23 121.3(2) . . ?
C18 C23 C24 121.72(18) . . ?
C22 C23 C18 118.63(18) . . ?
C22 C23 C24 119.64(19) . . ?
C23 C24 C25 112.56(19) . . ?
C26 C24 C23 110.6(2) . . ?
C26 C24 C25 109.7(2) . . ?
C19 C27 C28 111.47(17) . . ?
C19 C27 C29 111.40(18) . . ?
C29 C27 C28 110.24(18) . . ?
P1 C30 V1 82.43(9) . . ?
C31 C30 V1 152.72(16) . . ?
C31 C30 P1 124.84(15) . . ?
C30 C31 C32 105.8(2) . . ?
C30 C31 C33 113.1(2) . . ?
C33 C31 C32 108.5(3) . . ?
C34 C31 C30 108.97(19) . . ?
C34 C31 C32 108.5(3) . . ?
C34 C31 C33 111.6(3) . . ?
P1 C35 V1 81.66(8) . . ?
C36 C35 V1 152.41(17) . . ?
C36 C35 P1 125.79(16) . . ?
C36' C35 V1 147.1(4) . . ?
C36' C35 P1 131.2(4) . . ?
C35 C36 C37 108.8(2) . . ?
C35 C36 C43 113.7(2) . . ?
C35 C36 C44 110.1(2) . . ?
C37 C36 C43 108.8(3) . . ?
C37 C36 C44 108.2(3) . . ?
C43 C36 C44 107.1(2) . . ?
C36 C37 C38 110.4(2) . . ?
C39 C38 C37 109.1(3) . . ?
C39 C38 C45 110.7(3) . . ?
C45 C38 C37 108.4(4) . . ?
C40 C39 C38 109.9(3) . . ?
C39 C40 C41 109.4(3) . . ?
C39 C40 C44 109.4(3) . . ?
C41 C40 C44 109.6(3) . . ?
C42 C41 C40 110.4(3) . . ?
C41 C42 C43 109.1(2) . . ?
C41 C42 C45 110.3(3) . . ?
C45 C42 C43 108.5(3) . . ?
C36 C43 C42 111.3(2) . . ?
C40 C44 C36 110.4(2) . . ?
C42 C45 C38 109.5(3) . . ?
C35 C36' C37' 108.4(6) . . ?
C35 C36' C43' 109.9(6) . . ?
C35 C36' C44' 110.4(6) . . ?
C37' C36' C43' 109.4 . . ?
C37' C36' C44' 109.4 . . ?
C44' C36' C43' 109.4 . . ?
C38' C37' C36' 109.7 . . ?
C37' C38' C39' 109.4 . . ?
C37' C38' C45' 109.4 . . ?
C45' C38' C39' 109.3 . . ?
C38' C39' C40' 109.7 . . ?
C41' C40' C39' 109.3 . . ?
C41' C40' C44' 109.4 . . ?
C44' C40' C39' 109.4 . . ?
C40' C41' C42' 109.7 . . ?
C41' C42' C43' 109.3 . . ?
C41' C42' C45' 109.3 . . ?
C45' C42' C43' 109.4 . . ?
C36' C43' C42' 109.7 . . ?
C40' C44' C36' 109.7 . . ?
C38' C45' C42' 109.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
