# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_9288
_database_code_depnum_ccdc_archive 'CCDC 1890542'
loop_
_audit_author_name
_audit_author_address
'Brian C. Manor'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2019-01-12 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;

# Crystallographer: Brian C. Manor

# Compound 2

_audit_creation_date             2017-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C42 H58 N2 O2 P V'
_chemical_formula_sum            'C42 H58 N2 O2 P V'
_chemical_formula_weight         704.81

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   11.7814(6)
_cell_length_b                   21.2101(10)
_cell_length_c                   17.8807(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.211(2)
_cell_angle_gamma                90
_cell_volume                     4219.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.15
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            94671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         3.084
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_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                7997
_reflns_number_total             9712
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.37A'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.025
_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)+(0.0371P)²+2.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0883
_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 0.50434(2) 0.76430(2) 0.40382(2) 0.00907(6) Uani 1 1 d . . . . .
P1 P 0.39026(3) 0.73608(2) 0.26676(2) 0.02028(9) Uani 1 1 d . . . . .
O1 O 0.43792(8) 0.82482(4) 0.44663(6) 0.01352(19) Uani 1 1 d . . . . .
O2 O 0.44668(12) 0.85617(6) 0.22290(7) 0.0370(3) Uani 1 1 d . . . . .
N1 N 0.52605(10) 0.67822(5) 0.44861(6) 0.0113(2) Uani 1 1 d . . . . .
N2 N 0.67970(10) 0.77698(5) 0.43580(6) 0.0105(2) Uani 1 1 d . . . . .
C1 C 0.62035(13) 0.66306(7) 0.51294(8) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.72611(13) 0.69819(7) 0.53735(8) 0.0162(3) Uani 1 1 d . . . . .
H2 H 0.7819 0.6868 0.5857 0.022 Uiso 1 1 calc R . . . .
C3 C 0.75877(12) 0.74854(6) 0.49815(8) 0.0133(3) Uani 1 1 d . . . . .
C4 C 0.43762(12) 0.62957(6) 0.41438(8) 0.0128(3) Uani 1 1 d . . . . .
C5 C 0.32525(13) 0.63051(6) 0.42535(8) 0.0144(3) Uani 1 1 d . . . . .
C6 C 0.24274(13) 0.58300(7) 0.38991(9) 0.0184(3) Uani 1 1 d . . . . .
H6 H 0.1684 0.5825 0.3975 0.024 Uiso 1 1 calc R . . . .
C7 C 0.26927(14) 0.53680(7) 0.34390(9) 0.0202(3) Uani 1 1 d . . . . .
H7 H 0.2129 0.5058 0.3204 0.027 Uiso 1 1 calc R . . . .
C8 C 0.37972(14) 0.53682(7) 0.33296(9) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.3969 0.5057 0.3016 0.026 Uiso 1 1 calc R . . . .
C9 C 0.46642(13) 0.58235(7) 0.36781(8) 0.0159(3) Uani 1 1 d . . . . .
C10 C 0.28880(13) 0.67993(7) 0.47433(9) 0.0187(3) Uani 1 1 d . . . . .
H10 H 0.3512 0.7125 0.4889 0.025 Uiso 1 1 calc R . . . .
C11 C 0.16977(15) 0.71137(8) 0.42713(12) 0.0308(4) Uani 1 1 d . . . . .
H11a H 0.1754 0.7277 0.3784 0.046 Uiso 1 1 calc GR . . . .
H11b H 0.1532 0.7452 0.4577 0.046 Uiso 1 1 calc GR . . . .
H11c H 0.1061 0.6809 0.4157 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.27918(18) 0.65134(9) 0.55057(10) 0.0321(4) Uani 1 1 d . . . . .
H12a H 0.2201 0.6183 0.5376 0.048 Uiso 1 1 calc GR . . . .
H12b H 0.2557 0.6834 0.5804 0.048 Uiso 1 1 calc GR . . . .
H12c H 0.3557 0.6343 0.5816 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.58717(14) 0.57800(8) 0.35453(9) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.6379 0.6128 0.3828 0.030 Uiso 1 1 calc R . . . .
C14 C 0.57302(16) 0.58322(8) 0.26660(10) 0.0274(4) Uani 1 1 d . . . . .
H14a H 0.5269 0.5481 0.2385 0.041 Uiso 1 1 calc GR . . . .
H14b H 0.6509 0.5830 0.2604 0.041 Uiso 1 1 calc GR . . . .
H14c H 0.5323 0.6218 0.2457 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.65014(18) 0.51539(10) 0.38745(11) 0.0400(5) Uani 1 1 d . . . . .
H15a H 0.6571 0.5115 0.4423 0.060 Uiso 1 1 calc GR . . . .
H15b H 0.7288 0.5148 0.3824 0.060 Uiso 1 1 calc GR . . . .
H15c H 0.6037 0.4808 0.3582 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.61527(15) 0.60522(7) 0.56078(9) 0.0232(3) Uani 1 1 d . . . . .
H16a H 0.5390 0.6036 0.5693 0.035 Uiso 1 1 calc GR . . . .
H16b H 0.6786 0.6070 0.6109 0.035 Uiso 1 1 calc GR . . . .
H16c H 0.6249 0.5682 0.5326 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.88836(12) 0.76914(7) 0.52929(9) 0.0201(3) Uani 1 1 d . . . . .
H17a H 0.9057 0.7956 0.4908 0.030 Uiso 1 1 calc GR . . . .
H17b H 0.9396 0.7327 0.5392 0.030 Uiso 1 1 calc GR . . . .
H17c H 0.9023 0.7923 0.5776 0.030 Uiso 1 1 calc GR . . . .
C18 C 0.71792(11) 0.82630(6) 0.39328(8) 0.0125(3) Uani 1 1 d . . . . .
C19 C 0.73296(12) 0.88844(7) 0.42217(9) 0.0165(3) Uani 1 1 d . . . . .
C20 C 0.76351(15) 0.93473(8) 0.37633(10) 0.0255(3) Uani 1 1 d . . . . .
H20 H 0.7738 0.9762 0.3942 0.034 Uiso 1 1 calc R . . . .
C21 C 0.77862(16) 0.91988(8) 0.30530(11) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.7984 0.9513 0.2755 0.039 Uiso 1 1 calc R . . . .
C22 C 0.76452(14) 0.85842(8) 0.27800(9) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.7756 0.8490 0.2301 0.031 Uiso 1 1 calc R . . . .
C23 C 0.73412(12) 0.81040(7) 0.32089(8) 0.0148(3) Uani 1 1 d . . . . .
C24 C 0.72015(13) 0.90747(7) 0.50086(9) 0.0196(3) Uani 1 1 d . . . . .
H24 H 0.6991 0.8698 0.5251 0.026 Uiso 1 1 calc R . . . .
C25 C 0.61911(14) 0.95591(8) 0.48900(11) 0.0263(3) Uani 1 1 d . . . . .
H25a H 0.6392 0.9938 0.4668 0.039 Uiso 1 1 calc GR . . . .
H25b H 0.6095 0.9652 0.5391 0.039 Uiso 1 1 calc GR . . . .
H25c H 0.5454 0.9390 0.4536 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.83791(15) 0.93398(8) 0.55786(10) 0.0294(4) Uani 1 1 d . . . . .
H26a H 0.9019 0.9046 0.5625 0.044 Uiso 1 1 calc GR . . . .
H26b H 0.8297 0.9405 0.6090 0.044 Uiso 1 1 calc GR . . . .
H26c H 0.8558 0.9734 0.5378 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.72246(13) 0.74248(7) 0.29186(8) 0.0161(3) Uani 1 1 d . . . . .
H27 H 0.6630 0.7216 0.3109 0.021 Uiso 1 1 calc R . . . .
C28 C 0.67833(14) 0.73768(8) 0.20163(9) 0.0237(3) Uani 1 1 d . . . . .
H28a H 0.6106 0.7651 0.1800 0.036 Uiso 1 1 calc GR . . . .
H28b H 0.6549 0.6950 0.1861 0.036 Uiso 1 1 calc GR . . . .
H28c H 0.7417 0.7499 0.1820 0.036 Uiso 1 1 calc GR . . . .
C29 C 0.84184(14) 0.70743(8) 0.32687(9) 0.0244(3) Uani 1 1 d . . . . .
H29a H 0.9029 0.7283 0.3114 0.037 Uiso 1 1 calc GR . . . .
H29b H 0.8330 0.6648 0.3076 0.037 Uiso 1 1 calc GR . . . .
H29c H 0.8645 0.7072 0.3836 0.037 Uiso 1 1 calc GR . . . .
C30 C 0.36251(12) 0.84644(6) 0.48444(8) 0.0128(3) Uani 1 1 d . . . . .
C31 C 0.40168(13) 0.84799(7) 0.56740(8) 0.0158(3) Uani 1 1 d . . . . .
C32 C 0.32061(15) 0.86939(7) 0.60374(9) 0.0215(3) Uani 1 1 d . . . . .
H32 H 0.3443 0.8707 0.6587 0.029 Uiso 1 1 calc R . . . .
C33 C 0.20600(15) 0.88859(7) 0.55991(10) 0.0227(3) Uani 1 1 d . . . . .
H33 H 0.1530 0.9018 0.5855 0.030 Uiso 1 1 calc R . . . .
C34 C 0.16984(14) 0.88821(7) 0.47782(9) 0.0195(3) Uani 1 1 d . . . . .
H34 H 0.0929 0.9018 0.4487 0.026 Uiso 1 1 calc R . . . .
C35 C 0.24731(12) 0.86776(6) 0.43837(8) 0.0145(3) Uani 1 1 d . . . . .
C36 C 0.52738(13) 0.82689(7) 0.61675(8) 0.0197(3) Uani 1 1 d . . . . .
H36 H 0.5746 0.8225 0.5810 0.026 Uiso 1 1 calc R . . . .
C37 C 0.59037(19) 0.87531(9) 0.67970(12) 0.0440(5) Uani 1 1 d . . . . .
H37a H 0.5838 0.9163 0.6558 0.066 Uiso 1 1 calc GR . . . .
H37b H 0.6737 0.8643 0.7028 0.066 Uiso 1 1 calc GR . . . .
H37c H 0.5533 0.8759 0.7201 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.52612(14) 0.76288(8) 0.65551(10) 0.0241(3) Uani 1 1 d . . . . .
H38a H 0.4782 0.7655 0.6897 0.036 Uiso 1 1 calc GR . . . .
H38b H 0.6068 0.7511 0.6860 0.036 Uiso 1 1 calc GR . . . .
H38c H 0.4926 0.7318 0.6152 0.036 Uiso 1 1 calc GR . . . .
C39 C 0.21266(13) 0.86806(7) 0.34885(9) 0.0175(3) Uani 1 1 d . . . . .
H39 H 0.2402 0.8281 0.3332 0.023 Uiso 1 1 calc R . . . .
C40 C 0.27714(14) 0.92127(7) 0.32132(9) 0.0218(3) Uani 1 1 d . . . . .
H40a H 0.2499 0.9612 0.3342 0.033 Uiso 1 1 calc GR . . . .
H40b H 0.2597 0.9184 0.2651 0.033 Uiso 1 1 calc GR . . . .
H40c H 0.3623 0.9176 0.3474 0.033 Uiso 1 1 calc GR . . . .
C41 C 0.07736(14) 0.87257(9) 0.30597(10) 0.0289(4) Uani 1 1 d . . . . .
H41a H 0.0372 0.8396 0.3243 0.043 Uiso 1 1 calc GR . . . .
H41b H 0.0612 0.8681 0.2500 0.043 Uiso 1 1 calc GR . . . .
H41c H 0.0487 0.9128 0.3166 0.043 Uiso 1 1 calc GR . . . .
C42 C 0.42454(14) 0.80655(8) 0.24373(9) 0.0239(3) Uani 1 1 d . . . . .


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 2.4502(4) . ?
V1 O1 1.8000(10) . ?
V1 N1 1.9761(11) . ?
V1 N2 1.9724(11) . ?
P1 C42 1.6360(18) . ?
O1 C30 1.3608(16) . ?
O2 C42 1.174(2) . ?
N1 C1 1.3490(17) . ?
N1 C4 1.4510(17) . ?
N2 C3 1.3383(17) . ?
N2 C18 1.4494(17) . ?
C1 C2 1.393(2) . ?
C1 C16 1.5080(19) . ?
C2 C3 1.399(2) . ?
C3 C17 1.5075(19) . ?
C4 C5 1.401(2) . ?
C4 C9 1.4132(19) . ?
C5 C6 1.399(2) . ?
C5 C10 1.5159(19) . ?
C6 C7 1.380(2) . ?
C7 C8 1.378(2) . ?
C8 C9 1.395(2) . ?
C9 C13 1.520(2) . ?
C10 C11 1.531(2) . ?
C10 C12 1.530(2) . ?
C13 C14 1.530(2) . ?
C13 C15 1.540(2) . ?
C18 C19 1.4054(19) . ?
C18 C23 1.4099(19) . ?
C19 C20 1.400(2) . ?
C19 C24 1.518(2) . ?
C20 C21 1.376(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.391(2) . ?
C23 C27 1.522(2) . ?
C24 C25 1.533(2) . ?
C24 C26 1.533(2) . ?
C27 C28 1.5270(19) . ?
C27 C29 1.531(2) . ?
C30 C31 1.4015(19) . ?
C30 C35 1.4105(19) . ?
C31 C32 1.396(2) . ?
C31 C36 1.520(2) . ?
C32 C33 1.381(2) . ?
C33 C34 1.387(2) . ?
C34 C35 1.394(2) . ?
C35 C39 1.516(2) . ?
C36 C37 1.524(2) . ?
C36 C38 1.527(2) . ?
C39 C40 1.529(2) . ?
C39 C41 1.528(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
O1 V1 P1 115.30(3) . . ?
O1 V1 N1 120.19(5) . . ?
O1 V1 N2 109.87(5) . . ?
N1 V1 P1 97.76(3) . . ?
N2 V1 P1 120.05(3) . . ?
N2 V1 N1 91.43(5) . . ?
C42 P1 V1 85.93(5) . . ?
C30 O1 V1 153.87(9) . . ?
C1 N1 V1 121.76(9) . . ?
C1 N1 C4 117.75(11) . . ?
C4 N1 V1 120.46(8) . . ?
C3 N2 V1 123.75(9) . . ?
C3 N2 C18 120.73(11) . . ?
C18 N2 V1 115.02(8) . . ?
N1 C1 C2 122.71(13) . . ?
N1 C1 C16 120.16(13) . . ?
C2 C1 C16 117.12(12) . . ?
C1 C2 C3 128.06(12) . . ?
N2 C3 C2 122.04(12) . . ?
N2 C3 C17 121.32(13) . . ?
C2 C3 C17 116.63(12) . . ?
C5 C4 N1 120.74(12) . . ?
C5 C4 C9 120.91(13) . . ?
C9 C4 N1 118.32(12) . . ?
C4 C5 C10 123.45(13) . . ?
C6 C5 C4 118.31(13) . . ?
C6 C5 C10 118.24(13) . . ?
C7 C6 C5 121.45(14) . . ?
C8 C7 C6 119.62(14) . . ?
C7 C8 C9 121.57(14) . . ?
C4 C9 C13 123.61(13) . . ?
C8 C9 C4 118.13(13) . . ?
C8 C9 C13 118.26(13) . . ?
C5 C10 C11 111.40(13) . . ?
C5 C10 C12 111.02(13) . . ?
C12 C10 C11 109.93(14) . . ?
C9 C13 C14 111.41(13) . . ?
C9 C13 C15 110.52(14) . . ?
C14 C13 C15 109.34(13) . . ?
C19 C18 N2 120.50(12) . . ?
C19 C18 C23 121.53(13) . . ?
C23 C18 N2 117.91(12) . . ?
C18 C19 C24 123.44(13) . . ?
C20 C19 C18 117.91(14) . . ?
C20 C19 C24 118.65(13) . . ?
C21 C20 C19 121.09(15) . . ?
C20 C21 C22 120.31(15) . . ?
C21 C22 C23 121.23(15) . . ?
C18 C23 C27 121.01(12) . . ?
C22 C23 C18 117.92(13) . . ?
C22 C23 C27 121.05(13) . . ?
C19 C24 C25 111.06(13) . . ?
C19 C24 C26 111.69(13) . . ?
C26 C24 C25 109.75(13) . . ?
C23 C27 C28 112.62(12) . . ?
C23 C27 C29 110.64(12) . . ?
C28 C27 C29 110.32(12) . . ?
O1 C30 C31 119.50(12) . . ?
O1 C30 C35 118.55(12) . . ?
C31 C30 C35 121.94(13) . . ?
C30 C31 C36 121.73(13) . . ?
C32 C31 C30 117.57(13) . . ?
C32 C31 C36 120.70(13) . . ?
C33 C32 C31 121.51(14) . . ?
C32 C33 C34 120.09(14) . . ?
C33 C34 C35 120.87(14) . . ?
C30 C35 C39 119.40(12) . . ?
C34 C35 C30 117.95(13) . . ?
C34 C35 C39 122.64(13) . . ?
C31 C36 C37 112.02(14) . . ?
C31 C36 C38 111.85(12) . . ?
C37 C36 C38 109.82(13) . . ?
C35 C39 C40 110.68(12) . . ?
C35 C39 C41 113.84(13) . . ?
C41 C39 C40 109.82(13) . . ?
O2 C42 P1 176.31(14) . . ?

# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 240 47 ' '
2 0.500 1.000 0.000 241 47 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.067
0 2 0 1.920
1 2 0 2.653
0 4 0 3.843
-1 0 1 1.831
1 0 1 2.502
-1 1 1 2.067
0 1 1 1.541
1 1 1 2.680
-1 2 1 2.654
0 2 1 2.268
0 0 2 2.412
-1 1 2 2.681
0 1 2 2.597
_platon_squeeze_void_probe_radius 1.20
