# Electronic Supplementary Material (ESI) 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_cmrv_jp_444_autored
_database_code_depnum_ccdc_archive 'CCDC 2309163'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;IIT BOMBAY
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 O3 P'
_chemical_formula_sum            'C34 H39 O3 P'
_chemical_formula_weight         526.62
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2907(3)
_cell_length_b                   14.7314(4)
_cell_length_c                   21.2629(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2910.15(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      24.9220
_cell_measurement_theta_min      1.8960
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35295
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -28.21 115.79   1.00    4.00  16.12 -12.98 -59.25    --   144
  2  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25  71.08  124
  3  φ    -38.01 105.99   1.00    4.00   9.41 -12.98 -31.50    --   144
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258722000
_diffrn_orient_matrix_UB_12      -0.0408515000
_diffrn_orient_matrix_UB_13      0.0135504000
_diffrn_orient_matrix_UB_21      0.0003244000
_diffrn_orient_matrix_UB_22      0.0208296000
_diffrn_orient_matrix_UB_23      0.0300573000
_diffrn_orient_matrix_UB_31      -0.0718761000
_diffrn_orient_matrix_UB_32      -0.0146413000
_diffrn_orient_matrix_UB_33      0.0049972000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4453
_reflns_number_total             5130
_reflns_odcompleteness_completeness 87.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.57
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1657 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.044
_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)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C00B(H00B), C00F(H00F), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00X(H00Y), C010(H010), C011(H011)
2.c Idealised Me refined as rotating group:
 C00R(H00A,H00C,H00D), C00S(H00E,H00G,H00I), C00T(H00M,H00R,H00S), C00W(H00T,
 H00W,H00X), C00Y(H00Z,H,HA), C00Z(H00,HB,HC), C012(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P01 P 0.74600(10) 0.45184(6) 0.38353(4) 0.0190(2) Uani 1 1 d . . . . .
O002 O 1.0422(3) 0.82335(18) 0.27650(13) 0.0295(7) Uani 1 1 d . . . . .
O003 O 0.8182(3) 0.40894(16) 0.32875(11) 0.0245(6) Uani 1 1 d . . . . .
O004 O 0.3661(3) 0.40225(19) 0.19902(13) 0.0404(8) Uani 1 1 d . . . . .
C005 C 0.7776(3) 0.6375(2) 0.27656(16) 0.0192(8) Uani 1 1 d . . . . .
H005 H 0.729630 0.597273 0.248611 0.023 Uiso 1 1 calc R U . . .
C006 C 0.9199(4) 0.7533(2) 0.36002(16) 0.0199(8) Uani 1 1 d . . . . .
C007 C 0.8231(3) 0.6884(2) 0.38110(16) 0.0188(7) Uani 1 1 d . . . . .
H007 H 0.804609 0.684066 0.424936 0.023 Uiso 1 1 calc R U . . .
C008 C 0.7521(4) 0.6293(2) 0.34052(15) 0.0178(7) Uani 1 1 d . . . . .
C009 C 0.9430(4) 0.7591(2) 0.29448(17) 0.0208(8) Uani 1 1 d . . . . .
C00A C 0.8726(4) 0.4828(2) 0.44455(16) 0.0206(8) Uani 1 1 d . . . . .
C00B C 0.5004(4) 0.4108(3) 0.45728(17) 0.0257(8) Uani 1 1 d . . . . .
H00B H 0.488089 0.474294 0.463154 0.031 Uiso 1 1 calc R U . . .
C00C C 0.9994(4) 0.8156(2) 0.40679(16) 0.0209(8) Uani 1 1 d . . . . .
C00D C 0.8705(4) 0.7020(2) 0.25162(16) 0.0199(8) Uani 1 1 d . . . . .
C00E C 0.6133(4) 0.3790(2) 0.42002(16) 0.0212(8) Uani 1 1 d . . . . .
C00F C 0.5072(4) 0.4768(2) 0.28039(17) 0.0244(8) Uani 1 1 d . . . . .
H00F H 0.588011 0.438987 0.272480 0.029 Uiso 1 1 calc R U . . .
C00G C 0.5141(4) 0.5437(2) 0.32712(16) 0.0202(8) Uani 1 1 d . . . . .
C00H C 0.6490(4) 0.5578(2) 0.36664(16) 0.0191(8) Uani 1 1 d . . . . .
H00H H 0.615211 0.581490 0.408179 0.023 Uiso 1 1 calc R U . . .
C00I C 0.3821(4) 0.4662(3) 0.24576(18) 0.0282(9) Uani 1 1 d . . . . .
C00J C 1.0143(4) 0.5023(2) 0.42682(18) 0.0270(9) Uani 1 1 d . . . . .
H00J H 1.042514 0.495958 0.384103 0.032 Uiso 1 1 calc R U . . .
C00K C 0.8337(4) 0.4920(2) 0.50780(16) 0.0239(8) Uani 1 1 d . . . . .
H00K H 0.738016 0.478548 0.520481 0.029 Uiso 1 1 calc R U . . .
C00L C 0.4229(4) 0.2588(3) 0.47800(18) 0.0298(9) Uani 1 1 d . . . . .
H00L H 0.359204 0.217798 0.498391 0.036 Uiso 1 1 calc R U . . .
C00M C 0.8889(4) 0.7102(2) 0.17986(16) 0.0228(8) Uani 1 1 d . . . . .
C00N C 0.9332(4) 0.5205(3) 0.55216(18) 0.0302(9) Uani 1 1 d . . . . .
H00N H 0.905670 0.526624 0.594978 0.036 Uiso 1 1 calc R U . . .
C00O C 0.4060(4) 0.3508(3) 0.48574(17) 0.0298(9) Uani 1 1 d . . . . .
H00O H 0.329192 0.373340 0.510764 0.036 Uiso 1 1 calc R U . . .
C00P C 0.3953(4) 0.5984(3) 0.33792(17) 0.0257(9) Uani 1 1 d . . . . .
H00P H 0.398781 0.643618 0.369756 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.6266(4) 0.2855(2) 0.41143(18) 0.0270(9) Uani 1 1 d . . . . .
H00Q H 0.701014 0.262364 0.385313 0.032 Uiso 1 1 calc R U . . .
C00R C 0.8429(4) 0.8054(3) 0.15736(18) 0.0303(9) Uani 1 1 d . . . . .
H00A H 0.740582 0.814693 0.166585 0.045 Uiso 1 1 calc R U . . .
H00C H 0.858848 0.810532 0.111941 0.045 Uiso 1 1 calc R U . . .
H00D H 0.899983 0.851568 0.179271 0.045 Uiso 1 1 calc R U . . .
C00S C 0.7952(4) 0.6421(3) 0.14399(16) 0.0287(9) Uani 1 1 d . . . . .
H00E H 0.820653 0.580213 0.156791 0.043 Uiso 1 1 calc R U . . .
H00G H 0.811348 0.649035 0.098699 0.043 Uiso 1 1 calc R U . . .
H00I H 0.693534 0.653370 0.153523 0.043 Uiso 1 1 calc R U . . .
C00T C 0.9752(4) 0.9166(2) 0.39133(18) 0.0291(9) Uani 1 1 d . . . . .
H00M H 1.022541 0.931354 0.351438 0.044 Uiso 1 1 calc R U . . .
H00R H 1.015798 0.954160 0.424966 0.044 Uiso 1 1 calc R U . . .
H00S H 0.871719 0.928512 0.387741 0.044 Uiso 1 1 calc R U . . .
C00U C 1.0733(4) 0.5400(3) 0.53386(19) 0.0330(10) Uani 1 1 d . . . . .
H00U H 1.141556 0.559681 0.564186 0.040 Uiso 1 1 calc R U . . .
C00V C 0.2707(4) 0.5874(3) 0.30221(19) 0.0331(9) Uani 1 1 d . . . . .
H00V H 0.190489 0.626014 0.309216 0.040 Uiso 1 1 calc R U . . .
C00W C 0.9481(5) 0.8003(3) 0.47492(17) 0.0318(10) Uani 1 1 d . . . . .
H00T H 0.846198 0.816703 0.478384 0.048 Uiso 1 1 calc R U . . .
H00W H 1.004948 0.838135 0.503538 0.048 Uiso 1 1 calc R U . . .
H00X H 0.960518 0.736221 0.486152 0.048 Uiso 1 1 calc R U . . .
C00X C 0.2631(4) 0.5208(3) 0.25678(18) 0.0341(9) Uani 1 1 d . . . . .
H00Y H 0.177184 0.512340 0.233268 0.041 Uiso 1 1 calc R U . . .
C00Y C 1.1622(4) 0.7929(3) 0.40544(18) 0.0301(9) Uani 1 1 d . . . . .
H00Z H 1.176574 0.729543 0.417964 0.045 Uiso 1 1 calc R U . . .
H H 1.213467 0.832871 0.434699 0.045 Uiso 1 1 calc R U . . .
HA H 1.199531 0.802005 0.362794 0.045 Uiso 1 1 calc R U . . .
C00Z C 1.0457(4) 0.6894(3) 0.16120(18) 0.0300(9) Uani 1 1 d . . . . .
H00 H 1.110693 0.730153 0.183988 0.045 Uiso 1 1 calc R U . . .
HB H 1.057628 0.698444 0.115838 0.045 Uiso 1 1 calc R U . . .
HC H 1.068492 0.626285 0.171899 0.045 Uiso 1 1 calc R U . . .
C010 C 1.1138(4) 0.5308(3) 0.47125(19) 0.0326(10) Uani 1 1 d . . . . .
H010 H 1.209836 0.544013 0.458889 0.039 Uiso 1 1 calc R U . . .
C011 C 0.5326(4) 0.2261(3) 0.4405(2) 0.0342(10) Uani 1 1 d . . . . .
H011 H 0.543577 0.162532 0.434673 0.041 Uiso 1 1 calc R U . . .
C012 C 0.4699(5) 0.3315(3) 0.1960(2) 0.0399(11) Uani 1 1 d . . . . .
H01A H 0.441016 0.287216 0.163969 0.060 Uiso 1 1 calc R U . . .
H01B H 0.476447 0.301341 0.236971 0.060 Uiso 1 1 calc R U . . .
H01C H 0.563945 0.357066 0.184889 0.060 Uiso 1 1 calc R U . . .
H002 H 1.048(5) 0.827(3) 0.235(2) 0.054(15) Uiso 1 1 d . . . . .


_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
P01 O003 1.485(2) . ?
P01 C00A 1.810(4) . ?
P01 C00E 1.809(4) . ?
P01 C00H 1.838(3) . ?
O002 C009 1.375(4) . ?
O002 H002 0.88(5) . ?
O004 C00I 1.377(4) . ?
O004 C012 1.422(5) . ?
C005 H005 0.9500 . ?
C005 C008 1.386(4) . ?
C005 C00D 1.389(5) . ?
C006 C007 1.387(5) . ?
C006 C009 1.413(5) . ?
C006 C00C 1.542(5) . ?
C007 H007 0.9500 . ?
C007 C008 1.392(5) . ?
C008 C00H 1.528(5) . ?
C009 C00D 1.411(5) . ?
C00A C00J 1.399(5) . ?
C00A C00K 1.399(5) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.396(5) . ?
C00B C00O 1.384(5) . ?
C00C C00T 1.541(5) . ?
C00C C00W 1.542(5) . ?
C00C C00Y 1.549(5) . ?
C00D C00M 1.540(5) . ?
C00E C00Q 1.396(5) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.400(5) . ?
C00F C00I 1.385(5) . ?
C00G C00H 1.523(5) . ?
C00G C00P 1.386(5) . ?
C00H H00H 1.0000 . ?
C00I C00X 1.387(5) . ?
C00J H00J 0.9500 . ?
C00J C010 1.387(5) . ?
C00K H00K 0.9500 . ?
C00K C00N 1.386(5) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.374(6) . ?
C00L C011 1.381(6) . ?
C00M C00R 1.543(5) . ?
C00M C00S 1.532(5) . ?
C00M C00Z 1.541(5) . ?
C00N H00N 0.9500 . ?
C00N C00U 1.388(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.394(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.382(5) . ?
C00R H00A 0.9800 . ?
C00R H00C 0.9800 . ?
C00R H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00G 0.9800 . ?
C00S H00I 0.9800 . ?
C00T H00M 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00S 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C010 1.390(6) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.379(6) . ?
C00W H00T 0.9800 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00X H00Y 0.9500 . ?
C00Y H00Z 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C00Z H00 0.9800 . ?
C00Z HB 0.9800 . ?
C00Z HC 0.9800 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?

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
O003 P01 C00A 112.09(15) . . ?
O003 P01 C00E 113.06(16) . . ?
O003 P01 C00H 115.44(15) . . ?
C00A P01 C00H 104.17(15) . . ?
C00E P01 C00A 106.55(16) . . ?
C00E P01 C00H 104.67(16) . . ?
C009 O002 H002 111(3) . . ?
C00I O004 C012 117.5(3) . . ?
C008 C005 H005 118.6 . . ?
C008 C005 C00D 122.7(3) . . ?
C00D C005 H005 118.6 . . ?
C007 C006 C009 117.3(3) . . ?
C007 C006 C00C 120.8(3) . . ?
C009 C006 C00C 121.8(3) . . ?
C006 C007 H007 118.7 . . ?
C006 C007 C008 122.6(3) . . ?
C008 C007 H007 118.7 . . ?
C005 C008 C007 118.2(3) . . ?
C005 C008 C00H 121.6(3) . . ?
C007 C008 C00H 120.2(3) . . ?
O002 C009 C006 114.7(3) . . ?
O002 C009 C00D 123.4(3) . . ?
C00D C009 C006 121.9(3) . . ?
C00J C00A P01 118.0(3) . . ?
C00J C00A C00K 118.8(3) . . ?
C00K C00A P01 123.1(3) . . ?
C00E C00B H00B 119.7 . . ?
C00O C00B H00B 119.7 . . ?
C00O C00B C00E 120.7(4) . . ?
C006 C00C C00Y 109.1(3) . . ?
C00T C00C C006 111.5(3) . . ?
C00T C00C C00W 107.2(3) . . ?
C00T C00C C00Y 110.3(3) . . ?
C00W C00C C006 111.8(3) . . ?
C00W C00C C00Y 106.7(3) . . ?
C005 C00D C009 117.3(3) . . ?
C005 C00D C00M 120.1(3) . . ?
C009 C00D C00M 122.7(3) . . ?
C00B C00E P01 123.8(3) . . ?
C00Q C00E P01 118.0(3) . . ?
C00Q C00E C00B 118.2(3) . . ?
C00G C00F H00F 120.1 . . ?
C00I C00F H00F 120.1 . . ?
C00I C00F C00G 119.7(4) . . ?
C00F C00G C00H 121.7(3) . . ?
C00P C00G C00F 119.3(3) . . ?
C00P C00G C00H 119.0(3) . . ?
P01 C00H H00H 106.1 . . ?
C008 C00H P01 110.4(2) . . ?
C008 C00H H00H 106.1 . . ?
C00G C00H P01 113.3(2) . . ?
C00G C00H C008 114.2(3) . . ?
C00G C00H H00H 106.1 . . ?
O004 C00I C00F 123.5(4) . . ?
O004 C00I C00X 115.6(3) . . ?
C00F C00I C00X 120.9(3) . . ?
C00A C00J H00J 119.8 . . ?
C010 C00J C00A 120.4(4) . . ?
C010 C00J H00J 119.8 . . ?
C00A C00K H00K 119.6 . . ?
C00N C00K C00A 120.7(4) . . ?
C00N C00K H00K 119.6 . . ?
C00O C00L H00L 120.1 . . ?
C00O C00L C011 119.8(4) . . ?
C011 C00L H00L 120.1 . . ?
C00D C00M C00R 110.3(3) . . ?
C00D C00M C00Z 110.2(3) . . ?
C00S C00M C00D 112.2(3) . . ?
C00S C00M C00R 106.5(3) . . ?
C00S C00M C00Z 106.2(3) . . ?
C00Z C00M C00R 111.3(3) . . ?
C00K C00N H00N 120.1 . . ?
C00K C00N C00U 119.8(4) . . ?
C00U C00N H00N 120.1 . . ?
C00B C00O H00O 119.8 . . ?
C00L C00O C00B 120.4(4) . . ?
C00L C00O H00O 119.8 . . ?
C00G C00P H00P 119.9 . . ?
C00G C00P C00V 120.2(3) . . ?
C00V C00P H00P 119.9 . . ?
C00E C00Q H00Q 119.6 . . ?
C011 C00Q C00E 120.7(4) . . ?
C011 C00Q H00Q 119.6 . . ?
C00M C00R H00A 109.5 . . ?
C00M C00R H00C 109.5 . . ?
C00M C00R H00D 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00A C00R H00D 109.5 . . ?
H00C C00R H00D 109.5 . . ?
C00M C00S H00E 109.5 . . ?
C00M C00S H00G 109.5 . . ?
C00M C00S H00I 109.5 . . ?
H00E C00S H00G 109.5 . . ?
H00E C00S H00I 109.5 . . ?
H00G C00S H00I 109.5 . . ?
C00C C00T H00M 109.5 . . ?
C00C C00T H00R 109.5 . . ?
C00C C00T H00S 109.5 . . ?
H00M C00T H00R 109.5 . . ?
H00M C00T H00S 109.5 . . ?
H00R C00T H00S 109.5 . . ?
C00N C00U H00U 119.9 . . ?
C00N C00U C010 120.2(4) . . ?
C010 C00U H00U 119.9 . . ?
C00P C00V H00V 119.7 . . ?
C00X C00V C00P 120.5(4) . . ?
C00X C00V H00V 119.7 . . ?
C00C C00W H00T 109.5 . . ?
C00C C00W H00W 109.5 . . ?
C00C C00W H00X 109.5 . . ?
H00T C00W H00W 109.5 . . ?
H00T C00W H00X 109.5 . . ?
H00W C00W H00X 109.5 . . ?
C00I C00X H00Y 120.3 . . ?
C00V C00X C00I 119.3(4) . . ?
C00V C00X H00Y 120.3 . . ?
C00C C00Y H00Z 109.5 . . ?
C00C C00Y H 109.5 . . ?
C00C C00Y HA 109.5 . . ?
H00Z C00Y H 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00M C00Z H00 109.5 . . ?
C00M C00Z HB 109.5 . . ?
C00M C00Z HC 109.5 . . ?
H00 C00Z HB 109.5 . . ?
H00 C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
C00J C010 C00U 120.1(4) . . ?
C00J C010 H010 120.0 . . ?
C00U C010 H010 120.0 . . ?
C00L C011 C00Q 120.3(4) . . ?
C00L C011 H011 119.9 . . ?
C00Q C011 H011 119.9 . . ?
O004 C012 H01A 109.5 . . ?
O004 C012 H01B 109.5 . . ?
O004 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P01 C00A C00J C010 176.8(3) . . . . ?
P01 C00A C00K C00N -176.6(3) . . . . ?
P01 C00E C00Q C011 177.0(3) . . . . ?
O002 C009 C00D C005 177.3(3) . . . . ?
O002 C009 C00D C00M -3.8(5) . . . . ?
O003 P01 C00A C00J 27.5(3) . . . . ?
O003 P01 C00A C00K -155.5(3) . . . . ?
O003 P01 C00E C00B -158.1(3) . . . . ?
O003 P01 C00E C00Q 23.2(4) . . . . ?
O003 P01 C00H C008 -59.9(3) . . . . ?
O003 P01 C00H C00G 69.6(3) . . . . ?
O004 C00I C00X C00V -179.1(3) . . . . ?
C005 C008 C00H P01 89.9(3) . . . . ?
C005 C008 C00H C00G -39.1(5) . . . . ?
C005 C00D C00M C00R 119.1(4) . . . . ?
C005 C00D C00M C00S 0.5(5) . . . . ?
C005 C00D C00M C00Z -117.6(4) . . . . ?
C006 C007 C008 C005 -1.3(5) . . . . ?
C006 C007 C008 C00H 178.7(3) . . . . ?
C006 C009 C00D C005 -1.8(5) . . . . ?
C006 C009 C00D C00M 177.1(3) . . . . ?
C007 C006 C009 O002 -178.7(3) . . . . ?
C007 C006 C009 C00D 0.4(5) . . . . ?
C007 C006 C00C C00T -124.4(4) . . . . ?
C007 C006 C00C C00W -4.4(5) . . . . ?
C007 C006 C00C C00Y 113.4(4) . . . . ?
C007 C008 C00H P01 -90.1(3) . . . . ?
C007 C008 C00H C00G 140.9(3) . . . . ?
C008 C005 C00D C009 1.6(5) . . . . ?
C008 C005 C00D C00M -177.3(3) . . . . ?
C009 C006 C007 C008 1.2(5) . . . . ?
C009 C006 C00C C00T 56.1(4) . . . . ?
C009 C006 C00C C00W 176.2(3) . . . . ?
C009 C006 C00C C00Y -66.0(4) . . . . ?
C009 C00D C00M C00R -59.8(4) . . . . ?
C009 C00D C00M C00S -178.4(3) . . . . ?
C009 C00D C00M C00Z 63.5(4) . . . . ?
C00A P01 C00E C00B 78.3(3) . . . . ?
C00A P01 C00E C00Q -100.3(3) . . . . ?
C00A P01 C00H C008 63.5(3) . . . . ?
C00A P01 C00H C00G -167.1(2) . . . . ?
C00A C00J C010 C00U 0.1(6) . . . . ?
C00A C00K C00N C00U -0.1(6) . . . . ?
C00B C00E C00Q C011 -1.8(6) . . . . ?
C00C C006 C007 C008 -178.3(3) . . . . ?
C00C C006 C009 O002 0.7(5) . . . . ?
C00C C006 C009 C00D 179.9(3) . . . . ?
C00D C005 C008 C007 -0.1(5) . . . . ?
C00D C005 C008 C00H 179.8(3) . . . . ?
C00E P01 C00A C00J 151.6(3) . . . . ?
C00E P01 C00A C00K -31.3(3) . . . . ?
C00E P01 C00H C008 175.2(2) . . . . ?
C00E P01 C00H C00G -55.4(3) . . . . ?
C00E C00B C00O C00L 0.4(6) . . . . ?
C00E C00Q C011 C00L 0.8(6) . . . . ?
C00F C00G C00H P01 -34.6(4) . . . . ?
C00F C00G C00H C008 93.0(4) . . . . ?
C00F C00G C00P C00V -0.5(5) . . . . ?
C00F C00I C00X C00V 1.0(6) . . . . ?
C00G C00F C00I O004 180.0(3) . . . . ?
C00G C00F C00I C00X -0.1(6) . . . . ?
C00G C00P C00V C00X 1.4(6) . . . . ?
C00H P01 C00A C00J -98.0(3) . . . . ?
C00H P01 C00A C00K 79.0(3) . . . . ?
C00H P01 C00E C00B -31.7(3) . . . . ?
C00H P01 C00E C00Q 149.7(3) . . . . ?
C00H C00G C00P C00V 179.6(3) . . . . ?
C00I C00F C00G C00H 179.7(3) . . . . ?
C00I C00F C00G C00P -0.1(5) . . . . ?
C00J C00A C00K C00N 0.5(5) . . . . ?
C00K C00A C00J C010 -0.4(5) . . . . ?
C00K C00N C00U C010 -0.2(6) . . . . ?
C00N C00U C010 C00J 0.2(6) . . . . ?
C00O C00B C00E P01 -177.5(3) . . . . ?
C00O C00B C00E C00Q 1.2(5) . . . . ?
C00O C00L C011 C00Q 0.8(6) . . . . ?
C00P C00G C00H P01 145.3(3) . . . . ?
C00P C00G C00H C008 -87.2(4) . . . . ?
C00P C00V C00X C00I -1.6(6) . . . . ?
C011 C00L C00O C00B -1.4(6) . . . . ?
C012 O004 C00I C00F 14.5(6) . . . . ?
C012 O004 C00I C00X -165.4(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 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.530
####################################################################### 
# 
# 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_cmrv_jp_465_b_autored
_database_code_depnum_ccdc_archive 'CCDC 2309164'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;IIT BOMBAY
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 O5 P'
_chemical_formula_sum            'C24 H21 O5 P'
_chemical_formula_weight         420.38
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7082(5)
_cell_length_b                   11.7522(5)
_cell_length_c                   20.0325(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2050.14(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.4560
_cell_measurement_theta_min      1.9930
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.0875
_exptl_crystal_size_mid          0.0652
_exptl_crystal_size_min          0.0367
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     97.99 241.99   1.00    2.00   9.41 -12.98 -31.50    --   144
  2  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25  20.08  124
  3  φ    165.44 293.44   1.00    2.00  77.88 -12.98  31.50    --   128
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0749228000
_diffrn_orient_matrix_UB_12      0.0202990000
_diffrn_orient_matrix_UB_13      0.0070454000
_diffrn_orient_matrix_UB_21      0.0311884000
_diffrn_orient_matrix_UB_22      -0.0411860000
_diffrn_orient_matrix_UB_23      -0.0220490000
_diffrn_orient_matrix_UB_31      -0.0059425000
_diffrn_orient_matrix_UB_32      0.0391573000
_diffrn_orient_matrix_UB_33      -0.0268464000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3175
_reflns_number_total             3612
_reflns_odcompleteness_completeness 90.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.52
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      0.881
_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)+(0.1095P)²+0.4017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1491
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00D(H00D)
1.b Secondary CH2 refined with riding coordinates:
 C00S(H00B,H00C)
1.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T)
1.d Idealised Me refined as rotating group:
 C00U(H00I,H00S,H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P01 P 0.46369(13) 0.53383(9) 0.37376(5) 0.0266(3) Uani 1 1 d . . . . .
O002 O 0.2115(3) 0.5716(2) 0.22861(15) 0.0298(7) Uani 1 1 d . . . . .
O003 O 0.3553(3) 0.6306(2) 0.37300(17) 0.0346(8) Uani 1 1 d . . . . .
O004 O 0.3654(4) 0.7098(2) 0.20188(17) 0.0359(8) Uani 1 1 d . . . . .
O005 O 0.6798(4) 0.4537(3) 0.17492(15) 0.0381(8) Uani 1 1 d . . . . .
O006 O 0.4429(4) 0.4513(3) 0.13315(17) 0.0466(9) Uani 1 1 d . . . . .
C007 C 0.1881(5) 0.4609(3) 0.2515(2) 0.0282(9) Uani 1 1 d . . . . .
C008 C 0.5336(5) 0.4772(3) 0.1754(2) 0.0283(9) Uani 1 1 d . . . . .
C009 C 0.3002(5) 0.4014(3) 0.2847(2) 0.0261(9) Uani 1 1 d . . . . .
C00A C 0.4542(5) 0.4543(3) 0.2952(2) 0.0239(8) Uani 1 1 d . . . . .
H00A H 0.534635 0.393523 0.295253 0.029 Uiso 1 1 calc R . . . .
C00B C 0.4283(5) 0.4367(4) 0.4411(2) 0.0301(10) Uani 1 1 d . . . . .
C00C C 0.3534(5) 0.6151(3) 0.2230(2) 0.0269(9) Uani 1 1 d . . . . .
C00D C 0.4883(5) 0.5397(3) 0.23909(19) 0.0254(9) Uani 1 1 d . . . . .
H00D H 0.576192 0.588903 0.253242 0.030 Uiso 1 1 calc R . . . .
C00E C 0.7821(5) 0.5010(4) 0.3752(2) 0.0353(10) Uani 1 1 d . . . . .
H00E H 0.762997 0.423764 0.364040 0.042 Uiso 1 1 calc R . . . .
C00F C 0.2635(5) 0.2928(4) 0.3068(2) 0.0309(10) Uani 1 1 d . . . . .
H00F H 0.337882 0.249575 0.330448 0.037 Uiso 1 1 calc R . . . .
C00G C 0.0439(5) 0.4174(4) 0.2396(2) 0.0347(10) Uani 1 1 d . . . . .
H00G H -0.031564 0.461210 0.216989 0.042 Uiso 1 1 calc R . . . .
C00H C 0.5016(6) 0.3324(4) 0.4477(2) 0.0379(11) Uani 1 1 d . . . . .
H00H H 0.566655 0.305538 0.413027 0.045 Uiso 1 1 calc R . . . .
C00I C 0.6612(5) 0.5769(4) 0.3810(2) 0.0301(10) Uani 1 1 d . . . . .
C00J C 0.6905(6) 0.6896(4) 0.3968(3) 0.0412(12) Uani 1 1 d . . . . .
H00J H 0.608285 0.742256 0.401029 0.049 Uiso 1 1 calc R . . . .
C00K C 0.3314(6) 0.4732(5) 0.4913(2) 0.0399(11) Uani 1 1 d . . . . .
H00K H 0.278841 0.543614 0.487019 0.048 Uiso 1 1 calc R . . . .
C00L C 0.0117(6) 0.3087(4) 0.2613(3) 0.0393(12) Uani 1 1 d . . . . .
H00L H -0.086332 0.276275 0.252871 0.047 Uiso 1 1 calc R . . . .
C00M C 0.1210(6) 0.2472(4) 0.2949(2) 0.0385(11) Uani 1 1 d . . . . .
H00M H 0.097885 0.172508 0.310055 0.046 Uiso 1 1 calc R . . . .
C00N C 0.3857(6) 0.3062(5) 0.5542(3) 0.0478(14) Uani 1 1 d . . . . .
H00N H 0.372218 0.261967 0.593435 0.057 Uiso 1 1 calc R . . . .
C00O C 0.9598(7) 0.6490(5) 0.4014(3) 0.0471(13) Uani 1 1 d . . . . .
H00O H 1.062236 0.673577 0.408937 0.057 Uiso 1 1 calc R . . . .
C00P C 0.9306(6) 0.5381(5) 0.3858(2) 0.0421(12) Uani 1 1 d . . . . .
H00P H 1.013394 0.485786 0.382180 0.051 Uiso 1 1 calc R . . . .
C00Q C 0.4803(6) 0.2677(4) 0.5043(3) 0.0427(12) Uani 1 1 d . . . . .
H00Q H 0.531047 0.196600 0.508745 0.051 Uiso 1 1 calc R . . . .
C00R C 0.3108(7) 0.4077(5) 0.5476(3) 0.0500(13) Uani 1 1 d . . . . .
H00R H 0.244250 0.433258 0.582064 0.060 Uiso 1 1 calc R . . . .
C00S C 0.7362(6) 0.3942(5) 0.1161(3) 0.0463(13) Uani 1 1 d . . . . .
H00B H 0.658270 0.338677 0.100794 0.056 Uiso 1 1 calc R . . . .
H00C H 0.830915 0.351790 0.127499 0.056 Uiso 1 1 calc R . . . .
C00T C 0.8407(7) 0.7247(5) 0.4063(3) 0.0542(15) Uani 1 1 d . . . . .
H00T H 0.861475 0.802231 0.416279 0.065 Uiso 1 1 calc R . . . .
C00U C 0.7692(10) 0.4761(6) 0.0620(3) 0.082(2) Uani 1 1 d . . . . .
H00I H 0.816292 0.436041 0.024300 0.123 Uiso 1 1 calc GR . . . .
H00S H 0.839810 0.534666 0.078428 0.123 Uiso 1 1 calc GR . . . .
H00U H 0.673261 0.511930 0.047407 0.123 Uiso 1 1 calc GR . . . .


_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
P01 O003 1.478(3) . ?
P01 C00A 1.832(4) . ?
P01 C00B 1.795(4) . ?
P01 C00I 1.799(5) . ?
O002 C007 1.394(5) . ?
O002 C00C 1.342(5) . ?
O004 C00C 1.196(5) . ?
O005 C008 1.304(5) . ?
O005 C00S 1.456(5) . ?
O006 C008 1.197(5) . ?
C007 C009 1.373(6) . ?
C007 C00G 1.377(6) . ?
C008 C00D 1.523(5) . ?
C009 C00A 1.493(6) . ?
C009 C00F 1.388(6) . ?
C00A C00D 1.537(5) . ?
C00B C00H 1.388(6) . ?
C00B C00K 1.381(6) . ?
C00C C00D 1.506(6) . ?
C00E C00I 1.385(6) . ?
C00E C00P 1.381(7) . ?
C00F C00M 1.373(6) . ?
C00G C00L 1.378(6) . ?
C00H C00Q 1.377(7) . ?
C00I C00J 1.385(6) . ?
C00J C00T 1.386(7) . ?
C00K C00R 1.377(7) . ?
C00L C00M 1.372(7) . ?
C00N C00Q 1.371(8) . ?
C00N C00R 1.366(8) . ?
C00O C00P 1.364(7) . ?
C00O C00T 1.370(8) . ?
C00S C00U 1.478(8) . ?

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
O003 P01 C00A 110.79(18) . . ?
O003 P01 C00B 112.8(2) . . ?
O003 P01 C00I 113.3(2) . . ?
C00B P01 C00A 108.28(19) . . ?
C00B P01 C00I 106.4(2) . . ?
C00I P01 C00A 104.8(2) . . ?
C00C O002 C007 121.1(3) . . ?
C008 O005 C00S 116.0(4) . . ?
C009 C007 O002 122.1(4) . . ?
C009 C007 C00G 122.9(4) . . ?
C00G C007 O002 115.0(4) . . ?
O005 C008 C00D 111.2(4) . . ?
O006 C008 O005 125.7(4) . . ?
O006 C008 C00D 123.0(4) . . ?
C007 C009 C00A 119.7(3) . . ?
C007 C009 C00F 117.3(4) . . ?
C00F C009 C00A 123.0(4) . . ?
C009 C00A P01 111.9(3) . . ?
C009 C00A C00D 110.0(3) . . ?
C00D C00A P01 106.6(3) . . ?
C00H C00B P01 123.6(4) . . ?
C00K C00B P01 117.0(4) . . ?
C00K C00B C00H 119.1(4) . . ?
O002 C00C C00D 118.5(3) . . ?
O004 C00C O002 117.7(4) . . ?
O004 C00C C00D 123.7(4) . . ?
C008 C00D C00A 110.3(3) . . ?
C00C C00D C008 107.8(3) . . ?
C00C C00D C00A 113.0(3) . . ?
C00P C00E C00I 119.8(4) . . ?
C00M C00F C009 120.8(4) . . ?
C007 C00G C00L 118.4(4) . . ?
C00Q C00H C00B 120.2(5) . . ?
C00E C00I P01 122.6(3) . . ?
C00E C00I C00J 119.6(4) . . ?
C00J C00I P01 117.6(4) . . ?
C00I C00J C00T 119.4(5) . . ?
C00R C00K C00B 120.1(5) . . ?
C00M C00L C00G 120.1(4) . . ?
C00L C00M C00F 120.4(4) . . ?
C00R C00N C00Q 120.3(5) . . ?
C00P C00O C00T 119.8(5) . . ?
C00O C00P C00E 120.7(5) . . ?
C00N C00Q C00H 119.9(5) . . ?
C00N C00R C00K 120.3(5) . . ?
O005 C00S C00U 110.3(5) . . ?
C00O C00T C00J 120.8(5) . . ?

_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 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_cmrv_jp_395_a_autored
_database_code_depnum_ccdc_archive 'CCDC 2309165'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;IIT BOMBAY
India
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H23 O3 P, 1[CHCl3]'
_chemical_formula_sum            'C33 H24 Cl3 O3 P'
_chemical_formula_weight         605.84
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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                   12.6015(3)
_cell_length_b                   16.8085(2)
_cell_length_c                   14.3074(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.713(2)
_cell_angle_gamma                90
_cell_volume                     2795.47(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15170
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.5640
_cell_measurement_theta_min      1.8220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -114.56  77.44   1.00    4.00  77.88 -12.98  31.50    --   192
  2  φ   -177.73   6.27   1.00    4.00   9.41 -12.98 -31.50    --   184
  3  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25-135.92  124
  4  ω    -55.98   0.02   1.00    4.00    --   -6.49  94.56 -34.84   56
  5  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25 -84.92  124
  6  ω   -108.63  15.37   1.00    4.00    --  -12.98 -59.25 173.08  124
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437662000
_diffrn_orient_matrix_UB_12      0.0061889000
_diffrn_orient_matrix_UB_13      0.0188934000
_diffrn_orient_matrix_UB_21      0.0327415000
_diffrn_orient_matrix_UB_22      0.0312201000
_diffrn_orient_matrix_UB_23      0.0312080000
_diffrn_orient_matrix_UB_31      -0.0271431000
_diffrn_orient_matrix_UB_32      0.0277070000
_diffrn_orient_matrix_UB_33      -0.0394538000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4210
_reflns_number_total             4896
_reflns_odcompleteness_completeness 90.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.56
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.062
_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)+(0.0578P)²+6.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013)
2.c Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
P001 P 0.49819(7) 0.26231(5) 0.73997(6) 0.02468(19) Uani 1 1 d . . . . .
O005 O 0.37626(19) 0.26756(13) 0.66341(17) 0.0292(5) Uani 1 1 d . . . . .
O006 O 0.7868(2) 0.31513(14) 0.62685(16) 0.0317(5) Uani 1 1 d . . . . .
O007 O 0.39019(19) 0.24646(14) 0.49234(17) 0.0320(5) Uani 1 1 d . . . . .
H007 H 0.378131 0.254264 0.545391 0.048 Uiso 1 1 calc R U . . .
C008 C 0.5003(3) 0.25898(17) 0.5111(2) 0.0247(7) Uani 1 1 d . . . . .
C009 C 0.5885(3) 0.28818(17) 0.5945(2) 0.0230(6) Uani 1 1 d . . . . .
C00A C 0.5953(3) 0.31817(17) 0.6964(2) 0.0236(6) Uani 1 1 d . . . . .
H00A H 0.675336 0.307361 0.745958 0.028 Uiso 1 1 calc R U . . .
C00B C 0.5433(3) 0.23976(17) 0.4300(2) 0.0251(7) Uani 1 1 d . . . . .
C00C C 0.6918(3) 0.29091(17) 0.5711(2) 0.0252(7) Uani 1 1 d . . . . .
C00D C 0.6594(3) 0.25880(17) 0.4657(2) 0.0248(7) Uani 1 1 d . . . . .
C00E C 0.5753(3) 0.40759(18) 0.7001(2) 0.0252(7) Uani 1 1 d . . . . .
C00F C 0.5105(3) 0.30264(18) 0.8601(2) 0.0276(7) Uani 1 1 d . . . . .
C00G C 0.6463(3) 0.45425(18) 0.7856(2) 0.0275(7) Uani 1 1 d . . . . .
C00H C 0.7241(3) 0.24665(19) 0.4083(2) 0.0300(7) Uani 1 1 d . . . . .
H00H H 0.803870 0.258874 0.433922 0.036 Uiso 1 1 calc R U . . .
C00I C 0.5509(3) 0.16142(18) 0.7579(2) 0.0281(7) Uani 1 1 d . . . . .
C00J C 0.4864(3) 0.20810(18) 0.3339(2) 0.0278(7) Uani 1 1 d . . . . .
H00J H 0.407128 0.194625 0.309456 0.033 Uiso 1 1 calc R U . . .
C00K C 0.4425(3) 0.36910(19) 0.8586(3) 0.0305(7) Uani 1 1 d . . . . .
H00K H 0.391470 0.390490 0.795842 0.037 Uiso 1 1 calc R U . . .
C00L C 0.5519(3) 0.19692(19) 0.2746(2) 0.0321(8) Uani 1 1 d . . . . .
H00L H 0.515536 0.176049 0.208093 0.038 Uiso 1 1 calc R U . . .
C00M C 0.6675(3) 0.2154(2) 0.3104(2) 0.0326(8) Uani 1 1 d . . . . .
H00M H 0.709193 0.206997 0.268386 0.039 Uiso 1 1 calc R U . . .
C00N C 0.6647(3) 0.1416(2) 0.8145(3) 0.0324(8) Uani 1 1 d . . . . .
H00N H 0.719692 0.182259 0.844445 0.039 Uiso 1 1 calc R U . . .
C00O C 0.4893(3) 0.44329(19) 0.6215(3) 0.0315(7) Uani 1 1 d . . . . .
H00O H 0.444598 0.412211 0.564328 0.038 Uiso 1 1 calc R U . . .
C00P C 0.7400(3) 0.4234(2) 0.8688(2) 0.0307(7) Uani 1 1 d . . . . .
H00P H 0.756078 0.368029 0.871602 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.6213(3) 0.53729(19) 0.7858(3) 0.0321(8) Uani 1 1 d . . . . .
C00R C 0.4714(3) 0.1015(2) 0.7109(3) 0.0361(8) Uani 1 1 d . . . . .
H00R H 0.393668 0.114643 0.670924 0.043 Uiso 1 1 calc R U . . .
C00S C 0.5848(3) 0.2722(2) 0.9527(3) 0.0375(8) Uani 1 1 d . . . . .
H00S H 0.630018 0.226600 0.954456 0.045 Uiso 1 1 calc R U . . .
C00T C 0.6984(3) 0.0620(2) 0.8276(3) 0.0364(8) Uani 1 1 d . . . . .
H00T H 0.775818 0.048389 0.867823 0.044 Uiso 1 1 calc R U . . .
C00U C 0.5293(4) 0.5704(2) 0.7038(3) 0.0393(9) Uani 1 1 d . . . . .
H00U H 0.511842 0.625299 0.705055 0.047 Uiso 1 1 calc R U . . .
C00V C 0.4648(3) 0.5251(2) 0.6226(3) 0.0394(9) Uani 1 1 d . . . . .
H00V H 0.403846 0.548488 0.567204 0.047 Uiso 1 1 calc R U . . .
C00W C 0.4500(3) 0.4033(2) 0.9488(3) 0.0367(8) Uani 1 1 d . . . . .
H00W H 0.403431 0.448037 0.947828 0.044 Uiso 1 1 calc R U . . .
C00X C 0.8084(3) 0.4719(2) 0.9457(3) 0.0400(9) Uani 1 1 d . . . . .
H00X H 0.872313 0.450020 0.999830 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.6187(4) 0.0028(2) 0.7816(3) 0.0412(9) Uani 1 1 d . . . . .
H00Y H 0.641574 -0.051461 0.790747 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.5247(3) 0.3730(2) 1.0404(3) 0.0415(9) Uani 1 1 d . . . . .
H00Z H 0.528904 0.396806 1.101972 0.050 Uiso 1 1 calc R U . . .
C010 C 0.6933(4) 0.5852(2) 0.8672(3) 0.0426(9) Uani 1 1 d . . . . .
H010 H 0.677533 0.640432 0.867526 0.051 Uiso 1 1 calc R U . . .
C011 C 0.5068(4) 0.0222(2) 0.7231(3) 0.0421(9) Uani 1 1 d . . . . .
H011 H 0.453118 -0.018685 0.690626 0.051 Uiso 1 1 calc R U . . .
C012 C 0.5931(4) 0.3082(2) 1.0429(3) 0.0425(9) Uani 1 1 d . . . . .
H012 H 0.645679 0.288347 1.105949 0.051 Uiso 1 1 calc R U . . .
C013 C 0.7845(4) 0.5535(2) 0.9448(3) 0.0437(9) Uani 1 1 d . . . . .
H013 H 0.832035 0.586615 0.998425 0.052 Uiso 1 1 calc R U . . .


_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
P001 O005 1.506(2) . ?
P001 C00A 1.832(3) . ?
P001 C00F 1.797(3) . ?
P001 C00I 1.803(3) . ?
O006 C00C 1.224(4) . ?
O007 H007 0.8400 . ?
O007 C008 1.325(4) . ?
C008 C009 1.369(4) . ?
C008 C00B 1.493(4) . ?
C009 C00A 1.514(4) . ?
C009 C00C 1.464(4) . ?
C00A H00A 1.0000 . ?
C00A C00E 1.528(4) . ?
C00B C00D 1.388(5) . ?
C00B C00J 1.387(4) . ?
C00C C00D 1.503(4) . ?
C00D C00H 1.377(5) . ?
C00E C00G 1.438(4) . ?
C00E C00O 1.364(5) . ?
C00F C00K 1.403(5) . ?
C00F C00S 1.392(5) . ?
C00G C00P 1.412(5) . ?
C00G C00Q 1.431(4) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.405(5) . ?
C00I C00N 1.388(5) . ?
C00I C00R 1.397(5) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.406(5) . ?
C00K H00K 0.9500 . ?
C00K C00W 1.383(5) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.380(5) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00T 1.393(5) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.411(5) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.372(5) . ?
C00Q C00U 1.407(5) . ?
C00Q C010 1.418(5) . ?
C00R H00R 0.9500 . ?
C00R C011 1.395(5) . ?
C00S H00S 0.9500 . ?
C00S C012 1.392(5) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.386(5) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.365(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.383(5) . ?
C00X H00X 0.9500 . ?
C00X C013 1.403(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.372(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.380(5) . ?
C010 H010 0.9500 . ?
C010 C013 1.361(6) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?

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
O005 P001 C00A 110.52(14) . . ?
O005 P001 C00F 111.11(14) . . ?
O005 P001 C00I 112.01(14) . . ?
C00F P001 C00A 108.03(14) . . ?
C00F P001 C00I 109.15(15) . . ?
C00I P001 C00A 105.80(15) . . ?
C008 O007 H007 109.5 . . ?
O007 C008 C009 131.9(3) . . ?
O007 C008 C00B 118.3(3) . . ?
C009 C008 C00B 109.8(3) . . ?
C008 C009 C00A 133.1(3) . . ?
C008 C009 C00C 107.8(3) . . ?
C00C C009 C00A 119.0(3) . . ?
P001 C00A H00A 106.8 . . ?
C009 C00A P001 111.1(2) . . ?
C009 C00A H00A 106.8 . . ?
C009 C00A C00E 114.3(2) . . ?
C00E C00A P001 110.6(2) . . ?
C00E C00A H00A 106.8 . . ?
C00D C00B C008 108.1(3) . . ?
C00J C00B C008 130.5(3) . . ?
C00J C00B C00D 121.4(3) . . ?
O006 C00C C009 126.4(3) . . ?
O006 C00C C00D 126.3(3) . . ?
C009 C00C C00D 107.3(3) . . ?
C00B C00D C00C 106.9(3) . . ?
C00H C00D C00B 121.9(3) . . ?
C00H C00D C00C 131.2(3) . . ?
C00G C00E C00A 120.6(3) . . ?
C00O C00E C00A 119.6(3) . . ?
C00O C00E C00G 119.8(3) . . ?
C00K C00F P001 117.3(2) . . ?
C00S C00F P001 123.4(3) . . ?
C00S C00F C00K 119.3(3) . . ?
C00P C00G C00E 124.1(3) . . ?
C00P C00G C00Q 118.0(3) . . ?
C00Q C00G C00E 117.9(3) . . ?
C00D C00H H00H 121.3 . . ?
C00D C00H C00M 117.4(3) . . ?
C00M C00H H00H 121.3 . . ?
C00N C00I P001 123.4(3) . . ?
C00N C00I C00R 119.7(3) . . ?
C00R C00I P001 117.0(3) . . ?
C00B C00J H00J 121.6 . . ?
C00B C00J C00L 116.7(3) . . ?
C00L C00J H00J 121.6 . . ?
C00F C00K H00K 120.1 . . ?
C00W C00K C00F 119.7(3) . . ?
C00W C00K H00K 120.1 . . ?
C00J C00L H00L 119.1 . . ?
C00M C00L C00J 121.8(3) . . ?
C00M C00L H00L 119.1 . . ?
C00H C00M H00M 119.6 . . ?
C00L C00M C00H 120.7(3) . . ?
C00L C00M H00M 119.6 . . ?
C00I C00N H00N 119.9 . . ?
C00I C00N C00T 120.1(3) . . ?
C00T C00N H00N 119.9 . . ?
C00E C00O H00O 119.1 . . ?
C00E C00O C00V 121.8(3) . . ?
C00V C00O H00O 119.1 . . ?
C00G C00P H00P 119.4 . . ?
C00X C00P C00G 121.3(3) . . ?
C00X C00P H00P 119.4 . . ?
C00U C00Q C00G 119.7(3) . . ?
C00U C00Q C010 121.3(3) . . ?
C010 C00Q C00G 118.9(3) . . ?
C00I C00R H00R 120.2 . . ?
C011 C00R C00I 119.6(4) . . ?
C011 C00R H00R 120.2 . . ?
C00F C00S H00S 119.8 . . ?
C012 C00S C00F 120.3(3) . . ?
C012 C00S H00S 119.8 . . ?
C00N C00T H00T 120.1 . . ?
C00Y C00T C00N 119.9(4) . . ?
C00Y C00T H00T 120.1 . . ?
C00Q C00U H00U 119.4 . . ?
C00V C00U C00Q 121.1(3) . . ?
C00V C00U H00U 119.4 . . ?
C00O C00V H00V 120.2 . . ?
C00U C00V C00O 119.5(3) . . ?
C00U C00V H00V 120.2 . . ?
C00K C00W H00W 119.7 . . ?
C00K C00W C00Z 120.5(3) . . ?
C00Z C00W H00W 119.7 . . ?
C00P C00X H00X 119.8 . . ?
C00P C00X C013 120.5(4) . . ?
C013 C00X H00X 119.8 . . ?
C00T C00Y H00Y 119.9 . . ?
C011 C00Y C00T 120.3(3) . . ?
C011 C00Y H00Y 119.9 . . ?
C00W C00Z H00Z 119.8 . . ?
C012 C00Z C00W 120.4(3) . . ?
C012 C00Z H00Z 119.8 . . ?
C00Q C010 H010 119.4 . . ?
C013 C010 C00Q 121.2(3) . . ?
C013 C010 H010 119.4 . . ?
C00R C011 H011 119.8 . . ?
C00Y C011 C00R 120.5(4) . . ?
C00Y C011 H011 119.8 . . ?
C00S C012 H012 120.1 . . ?
C00Z C012 C00S 119.7(3) . . ?
C00Z C012 H012 120.1 . . ?
C00X C013 H013 120.0 . . ?
C010 C013 C00X 120.0(3) . . ?
C010 C013 H013 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C00A C00E C00G 96.4(3) . . . . ?
P001 C00A C00E C00O -83.7(3) . . . . ?
P001 C00F C00K C00W -178.9(3) . . . . ?
P001 C00F C00S C012 177.6(3) . . . . ?
P001 C00I C00N C00T 178.0(3) . . . . ?
P001 C00I C00R C011 -179.2(3) . . . . ?
O005 P001 C00A C009 -57.5(2) . . . . ?
O005 P001 C00A C00E 70.6(2) . . . . ?
O005 P001 C00F C00K -36.2(3) . . . . ?
O005 P001 C00F C00S 145.0(3) . . . . ?
O005 P001 C00I C00N 171.7(3) . . . . ?
O005 P001 C00I C00R -7.9(3) . . . . ?
O006 C00C C00D C00B -178.9(3) . . . . ?
O006 C00C C00D C00H 2.0(5) . . . . ?
O007 C008 C009 C00A -0.8(6) . . . . ?
O007 C008 C009 C00C -178.4(3) . . . . ?
O007 C008 C00B C00D 179.0(3) . . . . ?
O007 C008 C00B C00J -1.4(5) . . . . ?
C008 C009 C00A P001 35.0(4) . . . . ?
C008 C009 C00A C00E -91.0(4) . . . . ?
C008 C009 C00C O006 178.5(3) . . . . ?
C008 C009 C00C C00D -1.2(3) . . . . ?
C008 C00B C00D C00C -0.1(3) . . . . ?
C008 C00B C00D C00H 179.0(3) . . . . ?
C008 C00B C00J C00L 179.9(3) . . . . ?
C009 C008 C00B C00D -0.7(3) . . . . ?
C009 C008 C00B C00J 179.0(3) . . . . ?
C009 C00A C00E C00G -137.3(3) . . . . ?
C009 C00A C00E C00O 42.6(4) . . . . ?
C009 C00C C00D C00B 0.8(3) . . . . ?
C009 C00C C00D C00H -178.3(3) . . . . ?
C00A P001 C00F C00K 85.2(3) . . . . ?
C00A P001 C00F C00S -93.6(3) . . . . ?
C00A P001 C00I C00N 51.2(3) . . . . ?
C00A P001 C00I C00R -128.3(3) . . . . ?
C00A C009 C00C O006 0.5(5) . . . . ?
C00A C009 C00C C00D -179.2(2) . . . . ?
C00A C00E C00G C00P 2.4(5) . . . . ?
C00A C00E C00G C00Q -178.4(3) . . . . ?
C00A C00E C00O C00V 177.9(3) . . . . ?
C00B C008 C009 C00A 178.8(3) . . . . ?
C00B C008 C009 C00C 1.1(3) . . . . ?
C00B C00D C00H C00M 1.3(5) . . . . ?
C00B C00J C00L C00M 0.9(5) . . . . ?
C00C C009 C00A P001 -147.5(2) . . . . ?
C00C C009 C00A C00E 86.4(3) . . . . ?
C00C C00D C00H C00M -179.8(3) . . . . ?
C00D C00B C00J C00L -0.5(5) . . . . ?
C00D C00H C00M C00L -0.9(5) . . . . ?
C00E C00G C00P C00X 176.5(3) . . . . ?
C00E C00G C00Q C00U 0.2(5) . . . . ?
C00E C00G C00Q C010 -177.3(3) . . . . ?
C00E C00O C00V C00U 0.7(6) . . . . ?
C00F P001 C00A C009 -179.2(2) . . . . ?
C00F P001 C00A C00E -51.2(3) . . . . ?
C00F P001 C00I C00N -64.8(3) . . . . ?
C00F P001 C00I C00R 115.6(3) . . . . ?
C00F C00K C00W C00Z 0.5(5) . . . . ?
C00F C00S C012 C00Z 2.0(6) . . . . ?
C00G C00E C00O C00V -2.1(5) . . . . ?
C00G C00P C00X C013 1.9(6) . . . . ?
C00G C00Q C00U C00V -1.6(5) . . . . ?
C00G C00Q C010 C013 -0.4(5) . . . . ?
C00I P001 C00A C009 64.0(2) . . . . ?
C00I P001 C00A C00E -168.0(2) . . . . ?
C00I P001 C00F C00K -160.2(3) . . . . ?
C00I P001 C00F C00S 21.0(3) . . . . ?
C00I C00N C00T C00Y 1.7(5) . . . . ?
C00I C00R C011 C00Y 0.7(6) . . . . ?
C00J C00B C00D C00C -179.8(3) . . . . ?
C00J C00B C00D C00H -0.6(5) . . . . ?
C00J C00L C00M C00H -0.2(5) . . . . ?
C00K C00F C00S C012 -1.2(5) . . . . ?
C00K C00W C00Z C012 0.3(6) . . . . ?
C00N C00I C00R C011 1.2(5) . . . . ?
C00N C00T C00Y C011 0.2(5) . . . . ?
C00O C00E C00G C00P -177.5(3) . . . . ?
C00O C00E C00G C00Q 1.6(5) . . . . ?
C00P C00G C00Q C00U 179.4(3) . . . . ?
C00P C00G C00Q C010 2.0(5) . . . . ?
C00P C00X C013 C010 -0.3(6) . . . . ?
C00Q C00G C00P C00X -2.7(5) . . . . ?
C00Q C00U C00V C00O 1.2(6) . . . . ?
C00Q C010 C013 C00X -0.4(6) . . . . ?
C00R C00I C00N C00T -2.4(5) . . . . ?
C00S C00F C00K C00W -0.1(5) . . . . ?
C00T C00Y C011 C00R -1.4(6) . . . . ?
C00U C00Q C010 C013 -177.9(4) . . . . ?
C00W C00Z C012 C00S -1.5(6) . . . . ?
C010 C00Q C00U C00V 175.8(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 263.5 104.7 '2 CHCl3'
2 0.500 0.000 1.000 263.5 104.7 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.531
_oxdiff_exptl_absorpt_empirical_full_min 0.567
