# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rom13
_database_code_depnum_ccdc_archive 'CCDC 2078355'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 N3 P'
_chemical_formula_sum            'C21 H24 N3 P'
_chemical_formula_weight         349.40

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4903(18)
_cell_length_b                   9.865(2)
_cell_length_c                   11.331(2)
_cell_angle_alpha                80.779(6)
_cell_angle_beta                 71.403(7)
_cell_angle_gamma                68.288(5)
_cell_volume                     933.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    6106
_cell_measurement_theta_min      1.898
_cell_measurement_theta_max      24.996

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            6106
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             3193
_reflns_number_gt                2592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

# start Validation Reply Form
_vrf_PLAT934_rom13               
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: As data were collected at low temperature, the inaccuracy 
 in measurements of same reflections are probably due to ice accumulation
 at certain positions on the analyze crystal.
;
# end Validation Reply Form

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.7020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3193
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.22399(7) 0.22455(7) 0.38137(6) 0.01665(19) Uani 1 1 d . . . . .
C2 C 0.2532(3) 0.1131(3) 0.5263(2) 0.0174(5) Uani 1 1 d . . . . .
H2A H 0.272053 0.009714 0.515151 0.021 Uiso 1 1 calc R U . . .
H2B H 0.346912 0.118054 0.543774 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1091(3) 0.1696(2) 0.6341(2) 0.0154(5) Uani 1 1 d . . . . .
N4 N 0.0986(2) 0.2868(2) 0.68789(18) 0.0174(5) Uani 1 1 d . . . . .
C5 C -0.0293(3) 0.3428(3) 0.7835(2) 0.0189(5) Uani 1 1 d . . . . .
C6 C -0.0329(3) 0.4698(3) 0.8409(2) 0.0257(6) Uani 1 1 d . . . . .
H6A H -0.019422 0.546643 0.776397 0.039 Uiso 1 1 calc R U . . .
H6B H 0.052967 0.438978 0.880283 0.039 Uiso 1 1 calc R U . . .
H6C H -0.134620 0.507460 0.904018 0.039 Uiso 1 1 calc R U . . .
C7 C -0.1508(3) 0.2839(3) 0.8274(2) 0.0216(6) Uani 1 1 d . . . . .
H7 H -0.239805 0.325513 0.895136 0.026 Uiso 1 1 calc R U . . .
C8 C -0.1407(3) 0.1648(3) 0.7716(2) 0.0237(6) Uani 1 1 d . . . . .
H8 H -0.222356 0.123579 0.800124 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0091(3) 0.1065(3) 0.6731(2) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.000567 0.024892 0.632801 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2817(3) 0.3824(3) 0.3933(2) 0.0184(5) Uani 1 1 d . . . . .
H10A H 0.277425 0.445472 0.316284 0.022 Uiso 1 1 calc R U . . .
H10B H 0.201176 0.440394 0.463595 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4416(3) 0.3475(2) 0.4119(2) 0.0163(5) Uani 1 1 d . . . . .
N12 N 0.5642(2) 0.3291(2) 0.30780(18) 0.0186(5) Uani 1 1 d . . . . .
C13 C 0.7110(3) 0.2943(3) 0.3194(2) 0.0211(6) Uani 1 1 d . . . . .
C14 C 0.8427(3) 0.2671(3) 0.1991(3) 0.0306(7) Uani 1 1 d . . . . .
H14A H 0.847669 0.182499 0.160806 0.046 Uiso 1 1 calc R U . . .
H14B H 0.943426 0.247669 0.216305 0.046 Uiso 1 1 calc R U . . .
H14C H 0.822434 0.353308 0.142105 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7375(3) 0.2827(3) 0.4346(2) 0.0214(6) Uani 1 1 d . . . . .
H15 H 0.841212 0.261592 0.440448 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6110(3) 0.3023(3) 0.5407(2) 0.0208(6) Uani 1 1 d . . . . .
H16 H 0.627173 0.294559 0.620445 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4612(3) 0.3332(3) 0.5305(2) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.373360 0.344356 0.602718 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4014(3) 0.1135(3) 0.2650(2) 0.0180(5) Uani 1 1 d . . . . .
H18A H 0.497271 0.124725 0.273157 0.022 Uiso 1 1 calc R U . . .
H18B H 0.412036 0.009002 0.281202 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3881(3) 0.1612(2) 0.1339(2) 0.0153(5) Uani 1 1 d . . . . .
N20 N 0.3091(2) 0.0983(2) 0.09385(18) 0.0171(5) Uani 1 1 d . . . . .
C21 C 0.2917(3) 0.1363(3) -0.0217(2) 0.0181(5) Uani 1 1 d . . . . .
C22 C 0.2044(3) 0.0614(3) -0.0612(2) 0.0238(6) Uani 1 1 d . . . . .
H22A H 0.223096 0.074459 -0.151810 0.036 Uiso 1 1 calc R U . . .
H22B H 0.090998 0.103521 -0.020024 0.036 Uiso 1 1 calc R U . . .
H22C H 0.241970 -0.043071 -0.037733 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3507(3) 0.2386(3) -0.0989(2) 0.0206(6) Uani 1 1 d . . . . .
H23 H 0.336700 0.263270 -0.179956 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4306(3) 0.3045(3) -0.0565(2) 0.0216(6) Uani 1 1 d . . . . .
H24 H 0.471416 0.375351 -0.107784 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4501(3) 0.2653(3) 0.0624(2) 0.0193(5) Uani 1 1 d . . . . .
H25 H 0.504307 0.308522 0.093858 0.023 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
P1 C18 1.860(2) . ?
P1 C2 1.863(2) . ?
P1 C10 1.868(2) . ?
C2 C3 1.503(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.349(3) . ?
C3 C9 1.398(3) . ?
N4 C5 1.345(3) . ?
C5 C7 1.397(3) . ?
C5 C6 1.487(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.503(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N12 1.347(3) . ?
C11 C17 1.393(3) . ?
N12 C13 1.351(3) . ?
C13 C15 1.385(4) . ?
C13 C14 1.508(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.515(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N20 1.343(3) . ?
C19 C25 1.390(3) . ?
N20 C21 1.348(3) . ?
C21 C23 1.385(4) . ?
C21 C22 1.492(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 H25 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
C18 P1 C2 99.69(11) . . ?
C18 P1 C10 102.05(11) . . ?
C2 P1 C10 101.89(11) . . ?
C3 C2 P1 109.82(16) . . ?
C3 C2 H2A 109.7 . . ?
P1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
P1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N4 C3 C9 122.2(2) . . ?
N4 C3 C2 116.2(2) . . ?
C9 C3 C2 121.5(2) . . ?
C5 N4 C3 118.5(2) . . ?
N4 C5 C7 122.0(2) . . ?
N4 C5 C6 116.1(2) . . ?
C7 C5 C6 121.9(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C5 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C5 C7 H7 120.2 . . ?
C7 C8 C9 118.8(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C3 119.0(2) . . ?
C8 C9 H9 120.5 . . ?
C3 C9 H9 120.5 . . ?
C11 C10 P1 117.02(16) . . ?
C11 C10 H10A 108.0 . . ?
P1 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
P1 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
N12 C11 C17 122.2(2) . . ?
N12 C11 C10 116.3(2) . . ?
C17 C11 C10 121.5(2) . . ?
C11 N12 C13 118.7(2) . . ?
N12 C13 C15 121.8(2) . . ?
N12 C13 C14 115.4(2) . . ?
C15 C13 C14 122.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C13 C15 H15 120.4 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C11 118.5(2) . . ?
C16 C17 H17 120.8 . . ?
C11 C17 H17 120.8 . . ?
C19 C18 P1 110.59(16) . . ?
C19 C18 H18A 109.5 . . ?
P1 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
P1 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N20 C19 C25 123.0(2) . . ?
N20 C19 C18 115.1(2) . . ?
C25 C19 C18 122.0(2) . . ?
C19 N20 C21 118.3(2) . . ?
N20 C21 C23 122.2(2) . . ?
N20 C21 C22 115.7(2) . . ?
C23 C21 C22 122.1(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 119.2(2) . . ?
C21 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C19 C25 C24 118.3(2) . . ?
C19 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.060


_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_rom53
_database_code_depnum_ccdc_archive 'CCDC 2078357'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B12 I12, C12 H18 N6 Zn'
_chemical_formula_sum            'C12 H18 B12 I12 N6 Zn'
_chemical_formula_weight         1964.21

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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   11.8876(13)
_cell_length_b                   11.8876(13)
_cell_length_c                   27.431(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3357.1(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2708
_cell_measurement_theta_min      2.113
_cell_measurement_theta_max      25.111

_exptl_crystal_description       square
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.915
_exptl_crystal_F_000             2574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.844
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            2708
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_full        25.111
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measured_fraction_theta_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.901
_reflns_number_total             703
_reflns_number_gt                621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

# start Validation Reply Form
_vrf_PLAT029_rom53               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.901 Why?  
RESPONSE: The obtained product [Zn(MeCN)6]2+[B12I12]2-, 
was the by-product from the anion exchange reaction that was performed. 
Since the structure of [Zn(MeCN)6]2+ was already reported 
in the literature (Eur. J. Inorg. Chem. 2010, 4587\^a\/E?4590) 
we stopped the measurement before 98% completion.
;
_vrf_PLAT911_rom53               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.597         71 Report
RESPONSE: ...
;
# end Validation Reply Form

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+5.5429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         703
_refine_ls_number_parameters     46
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0433
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 1.000000 1.000000 0.500000 0.0210(5) Uani 1 12 d S T P . .
N2 N 0.9131(3) 0.8261(5) 0.5422(2) 0.0230(14) Uani 1 2 d S T P . .
C3 C 0.8620(3) 0.7240(6) 0.5569(3) 0.0198(17) Uani 1 2 d S T P . .
C4 C 0.7966(3) 0.5932(7) 0.5778(3) 0.0257(18) Uani 1 2 d S T P . .
H4A H 0.793824 0.531272 0.553533 0.039 Uiso 0.5 1 calc R U P . .
H4B H 0.707827 0.569299 0.587132 0.039 Uiso 0.5 1 calc R U P . .
H4C H 0.844304 0.591339 0.606606 0.039 Uiso 0.5 1 calc R U P . .
I5 I 0.70259(3) 0.85129(2) 0.64058(2) 0.01577(14) Uani 1 2 d S T P . .
B6 B 0.4951(6) 0.7476(3) 0.6552(3) 0.0111(12) Uani 1 2 d S TU P . .
B7 B 0.3831(3) 0.6169(3) 0.6174(3) 0.0113(12) Uani 1 2 d S TU P . .
I8 I 0.44593(2) 0.55407(2) 0.55391(2) 0.01647(14) Uani 1 2 d S T P . .


_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
Zn1 N2 2.132(6) 20_566 ?
Zn1 N2 2.132(6) 2_765 ?
Zn1 N2 2.132(6) 21_656 ?
Zn1 N2 2.132(6) 3_675 ?
Zn1 N2 2.132(6) 19_776 ?
Zn1 N2 2.132(6) . ?
N2 C3 1.126(8) . ?
C3 C4 1.463(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4A 0.98(2) 23_655 ?
C4 H4B 0.980(6) 23_655 ?
C4 H4C 0.980(13) 23_655 ?
I5 B6 2.173(6) . ?
B6 B6 1.781(8) 26_456 ?
B6 B6 1.781(8) 27_556 ?
B6 B7 1.784(10) 27_556 ?
B6 B7 1.786(8) 2_665 ?
B6 B7 1.786(8) . ?
B7 B7 1.776(11) 3_565 ?
B7 B7 1.776(11) 2_665 ?
B7 I8 2.170(7) . ?

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
N2 Zn1 N2 180.0 20_566 2_765 ?
N2 Zn1 N2 93.3(2) 20_566 21_656 ?
N2 Zn1 N2 86.7(2) 2_765 21_656 ?
N2 Zn1 N2 86.7(2) 20_566 3_675 ?
N2 Zn1 N2 93.3(2) 2_765 3_675 ?
N2 Zn1 N2 180.0(3) 21_656 3_675 ?
N2 Zn1 N2 93.3(2) 20_566 19_776 ?
N2 Zn1 N2 86.7(2) 2_765 19_776 ?
N2 Zn1 N2 93.3(2) 21_656 19_776 ?
N2 Zn1 N2 86.7(2) 3_675 19_776 ?
N2 Zn1 N2 86.7(2) 20_566 . ?
N2 Zn1 N2 93.3(2) 2_765 . ?
N2 Zn1 N2 86.7(2) 21_656 . ?
N2 Zn1 N2 93.3(2) 3_675 . ?
N2 Zn1 N2 180.0 19_776 . ?
C3 N2 Zn1 168.0(6) . . ?
N2 C3 C4 177.9(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109(2) . 23_655 ?
H4A C4 H4A 40.0 . 23_655 ?
H4B C4 H4A 72.3 . 23_655 ?
H4C C4 H4A 137.5 . 23_655 ?
C3 C4 H4B 109.5(6) . 23_655 ?
H4A C4 H4B 72.3 . 23_655 ?
H4B C4 H4B 137.5 . 23_655 ?
H4C C4 H4B 40.0 . 23_655 ?
H4A C4 H4B 109.5 23_655 23_655 ?
C3 C4 H4C 109(3) . 23_655 ?
H4A C4 H4C 137.5 . 23_655 ?
H4B C4 H4C 40.0 . 23_655 ?
H4C C4 H4C 72.3 . 23_655 ?
H4A C4 H4C 109.5 23_655 23_655 ?
H4B C4 H4C 109.5 23_655 23_655 ?
B6 B6 B6 108.2(5) 26_456 27_556 ?
B6 B6 B7 60.1(4) 26_456 27_556 ?
B6 B6 B7 60.1(4) 27_556 27_556 ?
B6 B6 B7 107.8(3) 26_456 2_665 ?
B6 B6 B7 60.0(3) 27_556 2_665 ?
B7 B6 B7 108.0(5) 27_556 2_665 ?
B6 B6 B7 60.0(3) 26_456 . ?
B6 B6 B7 107.8(3) 27_556 . ?
B7 B6 B7 108.0(5) 27_556 . ?
B7 B6 B7 59.6(5) 2_665 . ?
B6 B6 I5 121.66(6) 26_456 . ?
B6 B6 I5 121.66(6) 27_556 . ?
B7 B6 I5 121.6(4) 27_556 . ?
B7 B6 I5 121.9(4) 2_665 . ?
B7 B6 I5 121.9(4) . . ?
B7 B7 B7 60.001(4) 3_565 2_665 ?
B7 B7 B6 108.1(3) 3_565 26_456 ?
B7 B7 B6 108.1(3) 2_665 26_456 ?
B7 B7 B6 60.2(2) 3_565 3_565 ?
B7 B7 B6 108.1(2) 2_665 3_565 ?
B6 B7 B6 59.8(3) 26_456 3_565 ?
B7 B7 B6 108.1(2) 3_565 . ?
B7 B7 B6 60.2(2) 2_665 . ?
B6 B7 B6 59.8(3) 26_456 . ?
B6 B7 B6 107.7(6) 3_565 . ?
B7 B7 I8 121.07(15) 3_565 . ?
B7 B7 I8 121.07(15) 2_665 . ?
B6 B7 I8 122.4(4) 26_456 . ?
B6 B7 I8 122.0(3) 3_565 . ?
B6 B7 I8 122.0(3) . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_rom17
_database_code_depnum_ccdc_archive 'CCDC 2078356'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 Cl2 N3 P Zn'
_chemical_formula_sum            'C21 H24 Cl2 N3 P Zn'
_chemical_formula_weight         485.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   7.9597(6)
_cell_length_b                   20.1364(17)
_cell_length_c                   13.5168(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.857(4)
_cell_angle_gamma                90
_cell_volume                     2151.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    18513
_cell_measurement_theta_min      1.824
_cell_measurement_theta_max      28.593

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    1.477
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            18513
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         28.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5394
_reflns_number_gt                4190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5394
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.50316(3) 0.50150(2) 0.20079(2) 0.01269(8) Uani 1 1 d . . . . .
Cl1 Cl 0.35676(7) 0.57556(3) 0.10275(4) 0.02081(14) Uani 1 1 d . . . . .
P1 P 0.78852(7) 0.48729(3) 0.17126(4) 0.01160(13) Uani 1 1 d . . . . .
Cl2 Cl 0.35003(7) 0.41312(3) 0.23289(4) 0.01929(13) Uani 1 1 d . . . . .
C2 C 0.8819(3) 0.40826(11) 0.13861(16) 0.0135(4) Uani 1 1 d . . . . .
H2A H 0.8649 0.4026 0.0653 0.016 Uiso 1 1 calc R U . . .
H2B H 1.0052 0.4091 0.1601 0.016 Uiso 1 1 calc R U . . .
C3 C 0.8038(3) 0.35013(11) 0.18714(16) 0.0145(5) Uani 1 1 d . . . . .
C4 C 0.6793(3) 0.31184(11) 0.13412(17) 0.0185(5) Uani 1 1 d . . . . .
H4 H 0.6389 0.3222 0.0669 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6148(3) 0.25791(12) 0.18155(18) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.5290 0.2309 0.1472 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6770(3) 0.24415(12) 0.27904(18) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.6377 0.2066 0.3120 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7977(3) 0.28597(12) 0.32830(17) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.8634(3) 0.27460(14) 0.43555(17) 0.0272(6) Uani 1 1 d . . . . .
H8A H 0.8925 0.2276 0.4458 0.041 Uiso 1 1 calc R U . . .
H8B H 0.7761 0.2869 0.4776 0.041 Uiso 1 1 calc R U . . .
H8C H 0.9644 0.3019 0.4534 0.041 Uiso 1 1 calc R U . . .
N9 N 0.8628(2) 0.33811(10) 0.28338(13) 0.0160(4) Uani 1 1 d . . . . .
C10 C 0.8833(3) 0.54805(11) 0.09348(16) 0.0149(5) Uani 1 1 d . . . . .
H10A H 1.0081 0.5453 0.1075 0.018 Uiso 1 1 calc R U . . .
H10B H 0.8517 0.5366 0.0225 0.018 Uiso 1 1 calc R U . . .
C11 C 0.8284(3) 0.61825(11) 0.11092(16) 0.0143(5) Uani 1 1 d . . . . .
C12 C 0.7359(3) 0.65511(12) 0.03680(17) 0.0193(5) Uani 1 1 d . . . . .
H12 H 0.7063 0.6370 -0.0278 0.023 Uiso 1 1 calc R U . . .
C13 C 0.6880(3) 0.71844(12) 0.05893(18) 0.0215(5) Uani 1 1 d . . . . .
H13 H 0.6253 0.7448 0.0093 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7315(3) 0.74369(12) 0.15394(17) 0.0192(5) Uani 1 1 d . . . . .
H14 H 0.6986 0.7873 0.1705 0.023 Uiso 1 1 calc R U . . .
C15 C 0.8241(3) 0.70387(12) 0.22421(16) 0.0170(5) Uani 1 1 d . . . . .
C16 C 0.8775(3) 0.72835(12) 0.32833(17) 0.0245(6) Uani 1 1 d . . . . .
H16A H 1.0004 0.7238 0.3439 0.037 Uiso 1 1 calc R U . . .
H16B H 0.8211 0.7020 0.3757 0.037 Uiso 1 1 calc R U . . .
H16C H 0.8458 0.7751 0.3333 0.037 Uiso 1 1 calc R U . . .
N17 N 0.8734(2) 0.64183(10) 0.20359(13) 0.0157(4) Uani 1 1 d . . . . .
C18 C 0.8861(3) 0.50027(11) 0.29989(16) 0.0156(5) Uani 1 1 d . . . . .
H18A H 0.9135 0.4564 0.3306 0.019 Uiso 1 1 calc R U . . .
H18B H 0.9940 0.5244 0.2981 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7789(3) 0.53838(11) 0.36588(15) 0.0126(4) Uani 1 1 d . . . . .
C20 C 0.8552(3) 0.56526(11) 0.45465(16) 0.0155(5) Uani 1 1 d . . . . .
H20 H 0.9746 0.5631 0.4704 0.019 Uiso 1 1 calc R U . . .
C21 C 0.7587(3) 0.59504(12) 0.51993(17) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.8098 0.6131 0.5811 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5839(3) 0.59805(12) 0.49418(17) 0.0187(5) Uani 1 1 d . . . . .
H22 H 0.5142 0.6179 0.5383 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5122(3) 0.57193(11) 0.40392(17) 0.0157(5) Uani 1 1 d . . . . .
C24 C 0.3258(3) 0.57435(12) 0.37266(18) 0.0218(5) Uani 1 1 d . . . . .
H24A H 0.3034 0.5986 0.3096 0.033 Uiso 1 1 calc R U . . .
H24B H 0.2700 0.5970 0.4240 0.033 Uiso 1 1 calc R U . . .
H24C H 0.2816 0.5290 0.3639 0.033 Uiso 1 1 calc R U . . .
N25 N 0.6094(2) 0.54243(9) 0.34046(13) 0.0122(4) Uani 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
Zn1 N25 2.1393(17) . ?
Zn1 Cl2 2.2287(6) . ?
Zn1 Cl1 2.2291(6) . ?
Zn1 P1 2.3700(6) . ?
P1 C2 1.832(2) . ?
P1 C10 1.833(2) . ?
P1 C18 1.836(2) . ?
C2 C3 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N9 1.351(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 N9 1.347(3) . ?
C7 C8 1.499(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.507(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N17 1.348(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 N17 1.349(3) . ?
C15 C16 1.504(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.515(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N25 1.355(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 N25 1.359(3) . ?
C23 C24 1.494(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N25 Zn1 Cl2 107.67(5) . . ?
N25 Zn1 Cl1 112.98(5) . . ?
Cl2 Zn1 Cl1 112.99(2) . . ?
N25 Zn1 P1 84.81(5) . . ?
Cl2 Zn1 P1 119.59(2) . . ?
Cl1 Zn1 P1 115.10(2) . . ?
C2 P1 C10 103.59(10) . . ?
C2 P1 C18 102.35(10) . . ?
C10 P1 C18 106.93(11) . . ?
C2 P1 Zn1 124.74(7) . . ?
C10 P1 Zn1 118.97(7) . . ?
C18 P1 Zn1 97.41(8) . . ?
C3 C2 P1 111.62(14) . . ?
C3 C2 H2A 109.3 . . ?
P1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
P1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N9 C3 C4 122.9(2) . . ?
N9 C3 C2 116.3(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N9 C7 C6 122.6(2) . . ?
N9 C7 C8 116.5(2) . . ?
C6 C7 C8 120.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N9 C3 117.8(2) . . ?
C11 C10 P1 112.91(15) . . ?
C11 C10 H10A 109.0 . . ?
P1 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
P1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N17 C11 C12 122.9(2) . . ?
N17 C11 C10 115.22(19) . . ?
C12 C11 C10 121.9(2) . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N17 C15 C14 122.6(2) . . ?
N17 C15 C16 116.1(2) . . ?
C14 C15 C16 121.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 N17 C15 117.83(19) . . ?
C19 C18 P1 115.17(15) . . ?
C19 C18 H18A 108.5 . . ?
P1 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
P1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N25 C19 C20 121.01(19) . . ?
N25 C19 C18 119.68(18) . . ?
C20 C19 C18 119.20(19) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 118.4(2) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N25 C23 C22 121.0(2) . . ?
N25 C23 C24 117.18(19) . . ?
C22 C23 C24 121.8(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 N25 C23 119.43(18) . . ?
C19 N25 Zn1 118.51(13) . . ?
C23 N25 Zn1 122.06(14) . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.086


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_rom58_sq
_database_code_depnum_ccdc_archive 'CCDC 2078358'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2021-04-18 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N6 P2 Zn, B12 I12 [+ solvent]'
_chemical_formula_sum            'C42 H48 B12 I12 N6 P2 Zn'
_chemical_formula_weight         2416.69

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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   22.1697(6)
_cell_length_b                   14.6015(4)
_cell_length_c                   23.0686(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.6850(10)
_cell_angle_gamma                90
_cell_volume                     7189.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    68613
_cell_measurement_theta_min      1.669
_cell_measurement_theta_max      28.386

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_F_000             4392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    5.572
_shelx_estimated_absorpt_T_min   0.449
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            68613
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17922
_reflns_number_gt                14762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

 The structure contains additional molecules of disordered acetonitrile
 solvent, which could not be modelled by discrete atoms. 
 Their contribution was subtracted from the diffraction
 pattern by the Squeeze technique, using the PLATON software (Spek, 2009).
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+35.7044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17922
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.25652(2) 0.70582(4) 0.63573(2) 0.01214(11) Uani 1 1 d . . . . .
P2 P 0.21374(5) 0.73983(9) 0.53371(5) 0.0122(2) Uani 1 1 d . . . . .
C3 C 0.1393(2) 0.6808(3) 0.5265(2) 0.0152(10) Uani 1 1 d . . . . .
H3A H 0.105265 0.718852 0.501322 0.018 Uiso 1 1 calc R U . . .
H3B H 0.140015 0.622448 0.504861 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1238(2) 0.6599(3) 0.5849(2) 0.0143(10) Uani 1 1 d . . . . .
C5 C 0.0625(2) 0.6397(3) 0.5843(2) 0.0191(11) Uani 1 1 d . . . . .
H5 H 0.030008 0.643174 0.547773 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0489(2) 0.6145(4) 0.6372(2) 0.0223(11) Uani 1 1 d . . . . .
H6 H 0.007071 0.600329 0.637387 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0966(2) 0.6101(3) 0.6896(2) 0.0199(11) Uani 1 1 d . . . . .
H7 H 0.088054 0.593290 0.726416 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1570(2) 0.6303(3) 0.6881(2) 0.0163(10) Uani 1 1 d . . . . .
N9 N 0.17035(18) 0.6564(3) 0.63684(17) 0.0134(8) Uani 1 1 d . . . . .
C10 C 0.2100(2) 0.6258(4) 0.7440(2) 0.0244(12) Uani 1 1 d . . . . .
H10A H 0.247144 0.600853 0.734337 0.037 Uiso 1 1 calc R U . . .
H10B H 0.198418 0.586227 0.773585 0.037 Uiso 1 1 calc R U . . .
H10C H 0.219275 0.687516 0.760841 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1943(2) 0.8545(3) 0.5033(2) 0.0168(10) Uani 1 1 d . . . . .
H11A H 0.233495 0.888958 0.506500 0.020 Uiso 1 1 calc R U . . .
H11B H 0.171681 0.849731 0.460042 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1545(2) 0.9064(4) 0.5354(2) 0.0209(11) Uani 1 1 d . . . . .
C13 C 0.1226(3) 0.9848(4) 0.5106(3) 0.0445(18) Uani 1 1 d . . . . .
H13 H 0.126761 1.008938 0.473696 0.053 Uiso 1 1 calc R U . . .
C14 C 0.0844(4) 1.0271(5) 0.5411(4) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.061646 1.080864 0.525430 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0800(3) 0.9899(4) 0.5945(3) 0.0435(17) Uani 1 1 d . . . . .
H15 H 0.054239 1.018173 0.616177 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1130(3) 0.9114(4) 0.6168(2) 0.0217(11) Uani 1 1 d . . . . .
N17 N 0.15022(19) 0.8700(3) 0.58734(17) 0.0177(9) Uani 1 1 d . . . . .
C18 C 0.1083(3) 0.8672(4) 0.6741(2) 0.0246(12) Uani 1 1 d . . . . .
H18A H 0.088539 0.909722 0.696228 0.037 Uiso 1 1 calc R U . . .
H18B H 0.150368 0.851472 0.698856 0.037 Uiso 1 1 calc R U . . .
H18C H 0.082977 0.811370 0.664605 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2455(2) 0.6855(3) 0.4768(2) 0.0148(10) Uani 1 1 d . . . . .
H19A H 0.252378 0.619502 0.486103 0.018 Uiso 1 1 calc R U . . .
H19B H 0.215033 0.691278 0.436802 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3066(2) 0.7295(3) 0.4754(2) 0.0170(10) Uani 1 1 d . . . . .
C21 C 0.3097(2) 0.7973(4) 0.4344(2) 0.0215(11) Uani 1 1 d . . . . .
H21 H 0.272987 0.816636 0.405100 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3671(3) 0.8366(4) 0.4369(2) 0.0254(12) Uani 1 1 d . . . . .
H22 H 0.370595 0.884044 0.409746 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4195(3) 0.8051(4) 0.4799(2) 0.0253(12) Uani 1 1 d . . . . .
H23 H 0.459509 0.830973 0.482671 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4133(2) 0.7362(4) 0.5186(2) 0.0243(12) Uani 1 1 d . . . . .
N25 N 0.35659(19) 0.6995(3) 0.51747(18) 0.0201(9) Uani 1 1 d . . . . .
C26 C 0.4689(2) 0.6966(5) 0.5634(2) 0.0375(16) Uani 1 1 d . . . . .
H26A H 0.498811 0.673607 0.542509 0.056 Uiso 1 1 calc R U . . .
H26B H 0.455317 0.646099 0.584967 0.056 Uiso 1 1 calc R U . . .
H26C H 0.488889 0.744073 0.592267 0.056 Uiso 1 1 calc R U . . .
P27 P 0.32985(6) 0.79155(9) 0.70993(5) 0.0125(2) Uani 1 1 d . . . . .
C28 C 0.3940(2) 0.7439(3) 0.6838(2) 0.0136(9) Uani 1 1 d . . . . .
H28A H 0.393612 0.770853 0.644283 0.016 Uiso 1 1 calc R U . . .
H28B H 0.434601 0.759079 0.712736 0.016 Uiso 1 1 calc R U . . .
C29 C 0.3869(2) 0.6415(3) 0.67789(19) 0.0127(9) Uani 1 1 d . . . . .
C30 C 0.4374(2) 0.5834(4) 0.6973(2) 0.0180(10) Uani 1 1 d . . . . .
H30 H 0.477334 0.607174 0.717900 0.022 Uiso 1 1 calc R U . . .
C31 C 0.4296(2) 0.4904(4) 0.6864(2) 0.0203(11) Uani 1 1 d . . . . .
H31 H 0.464017 0.449664 0.699292 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3711(2) 0.4579(4) 0.6568(2) 0.0192(11) Uani 1 1 d . . . . .
H32 H 0.365314 0.394565 0.647544 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3204(2) 0.5176(3) 0.64022(19) 0.0144(10) Uani 1 1 d . . . . .
N34 N 0.32863(17) 0.6085(3) 0.65174(16) 0.0129(8) Uani 1 1 d . . . . .
C35 C 0.2560(2) 0.4824(3) 0.6112(2) 0.0188(11) Uani 1 1 d . . . . .
H35A H 0.234358 0.524797 0.579450 0.028 Uiso 1 1 calc R U . . .
H35B H 0.232580 0.477219 0.641461 0.028 Uiso 1 1 calc R U . . .
H35C H 0.258935 0.421978 0.593579 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3392(2) 0.9160(3) 0.7122(2) 0.0158(10) Uani 1 1 d . . . . .
H36A H 0.298144 0.945166 0.709055 0.019 Uiso 1 1 calc R U . . .
H36B H 0.368118 0.934006 0.751268 0.019 Uiso 1 1 calc R U . . .
C37 C 0.3646(2) 0.9499(3) 0.6618(2) 0.0150(10) Uani 1 1 d . . . . .
C38 C 0.3248(2) 0.9771(3) 0.6073(2) 0.0185(11) Uani 1 1 d . . . . .
H38 H 0.280842 0.979405 0.601907 0.022 Uiso 1 1 calc R U . . .
C39 C 0.3504(2) 1.0011(4) 0.5609(2) 0.0228(12) Uani 1 1 d . . . . .
H39 H 0.324222 1.018906 0.522783 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4144(3) 0.9984(4) 0.5713(2) 0.0243(12) Uani 1 1 d . . . . .
H40 H 0.432846 1.013527 0.539854 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4522(2) 0.9737(3) 0.6277(2) 0.0199(11) Uani 1 1 d . . . . .
N42 N 0.42710(19) 0.9490(3) 0.67249(18) 0.0185(9) Uani 1 1 d . . . . .
C43 C 0.5220(3) 0.9745(4) 0.6419(3) 0.0337(14) Uani 1 1 d . . . . .
H43A H 0.534650 0.971652 0.604430 0.051 Uiso 1 1 calc R U . . .
H43B H 0.538969 0.921526 0.667115 0.051 Uiso 1 1 calc R U . . .
H43C H 0.538132 1.030994 0.663570 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3467(2) 0.7552(4) 0.7891(2) 0.0168(10) Uani 1 1 d . . . . .
H44A H 0.313286 0.778942 0.806090 0.020 Uiso 1 1 calc R U . . .
H44B H 0.345121 0.687473 0.790397 0.020 Uiso 1 1 calc R U . . .
C45 C 0.4089(2) 0.7862(3) 0.8284(2) 0.0175(10) Uani 1 1 d . . . . .
C46 C 0.4130(3) 0.8575(4) 0.8692(2) 0.0235(12) Uani 1 1 d . . . . .
H46 H 0.376773 0.890296 0.871592 0.028 Uiso 1 1 calc R U . . .
C47 C 0.4710(3) 0.8793(4) 0.9060(2) 0.0282(13) Uani 1 1 d . . . . .
H47 H 0.475303 0.927681 0.934335 0.034 Uiso 1 1 calc R U . . .
C48 C 0.5235(3) 0.8307(4) 0.9017(2) 0.0285(13) Uani 1 1 d . . . . .
H48 H 0.563610 0.843195 0.928108 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5156(2) 0.7626(4) 0.8575(2) 0.0251(12) Uani 1 1 d . . . . .
N50 N 0.45903(19) 0.7401(3) 0.82215(18) 0.0189(9) Uani 1 1 d . . . . .
C51 C 0.5704(2) 0.7134(4) 0.8462(3) 0.0336(15) Uani 1 1 d . . . . .
H51A H 0.558597 0.650012 0.834378 0.050 Uiso 1 1 calc R U . . .
H51B H 0.605162 0.713584 0.883044 0.050 Uiso 1 1 calc R U . . .
H51C H 0.583528 0.744187 0.813888 0.050 Uiso 1 1 calc R U . . .
B52 B 0.1589(2) 0.1679(4) 0.8132(2) 0.0126(11) Uani 1 1 d . . . . .
B53 B 0.1611(2) 0.2544(4) 0.8683(2) 0.0128(11) Uani 1 1 d . . . . .
B54 B 0.2242(2) 0.1844(4) 0.7825(2) 0.0122(10) Uani 1 1 d . . . . .
B55 B 0.1834(2) 0.2808(4) 0.8012(2) 0.0136(11) Uani 1 1 d . . . . .
B56 B 0.2275(2) 0.3258(4) 0.8718(2) 0.0124(11) Uani 1 1 d . . . . .
B57 B 0.2671(2) 0.2829(4) 0.8190(2) 0.0133(11) Uani 1 1 d . . . . .
B58 B 0.2966(2) 0.2573(4) 0.8975(2) 0.0110(10) Uani 1 1 d . . . . .
B59 B 0.2948(2) 0.1701(4) 0.8420(2) 0.0117(10) Uani 1 1 d . . . . .
B60 B 0.2312(2) 0.2398(4) 0.9277(2) 0.0125(11) Uani 1 1 d . . . . .
B61 B 0.2725(2) 0.1431(4) 0.9097(2) 0.0125(11) Uani 1 1 d . . . . .
B62 B 0.2278(2) 0.0990(4) 0.8387(2) 0.0120(10) Uani 1 1 d . . . . .
B63 B 0.1886(2) 0.1424(4) 0.8920(2) 0.0140(11) Uani 1 1 d . . . . .
I64 I 0.12746(2) 0.37068(2) 0.73265(2) 0.01932(7) Uani 1 1 d . . . . .
I65 I 0.22069(2) 0.14832(2) 0.69050(2) 0.01966(7) Uani 1 1 d . . . . .
I66 I 0.07629(2) 0.30875(2) 0.88498(2) 0.01810(7) Uani 1 1 d . . . . .
I67 I 0.07100(2) 0.11222(2) 0.75887(2) 0.01655(7) Uani 1 1 d . . . . .
I68 I 0.22703(2) -0.04670(2) 0.82004(2) 0.01577(7) Uani 1 1 d . . . . .
I69 I 0.13744(2) 0.05287(2) 0.93647(2) 0.01589(7) Uani 1 1 d . . . . .
I70 I 0.33024(2) 0.05304(2) 0.97705(2) 0.01516(7) Uani 1 1 d . . . . .
I71 I 0.23778(2) 0.27517(2) 1.02082(2) 0.01619(7) Uani 1 1 d . . . . .
I72 I 0.37996(2) 0.11784(2) 0.82572(2) 0.01638(7) Uani 1 1 d . . . . .
I73 I 0.38318(2) 0.31429(2) 0.95176(2) 0.01575(7) Uani 1 1 d . . . . .
I74 I 0.22749(2) 0.46992(2) 0.89214(2) 0.01678(7) Uani 1 1 d . . . . .
I75 I 0.31610(2) 0.37208(2) 0.77292(2) 0.01806(7) Uani 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
Zn1 N9 2.049(4) . ?
Zn1 N34 2.096(4) . ?
Zn1 P2 2.3405(12) . ?
Zn1 P27 2.3740(13) . ?
P2 C11 1.821(5) . ?
P2 C3 1.828(5) . ?
P2 C19 1.829(5) . ?
C3 C4 1.509(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N9 1.355(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 H7 0.9500 . ?
C8 N9 1.350(6) . ?
C8 C10 1.493(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.502(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N17 1.338(6) . ?
C12 C13 1.385(8) . ?
C13 C14 1.383(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(8) . ?
C15 H15 0.9500 . ?
C16 N17 1.346(6) . ?
C16 C18 1.499(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.508(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N25 1.335(6) . ?
C20 C21 1.382(7) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9500 . ?
C24 N25 1.360(6) . ?
C24 C26 1.495(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P27 C28 1.827(5) . ?
P27 C36 1.828(5) . ?
P27 C44 1.841(5) . ?
C28 C29 1.505(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N34 1.358(6) . ?
C29 C30 1.380(6) . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(7) . ?
C32 H32 0.9500 . ?
C33 N34 1.356(6) . ?
C33 C35 1.495(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.505(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N42 1.340(6) . ?
C37 C38 1.384(6) . ?
C38 C39 1.384(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(7) . ?
C40 H40 0.9500 . ?
C41 N42 1.348(6) . ?
C41 C43 1.493(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.500(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 N50 1.341(6) . ?
C45 C46 1.389(7) . ?
C46 C47 1.373(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(8) . ?
C48 H48 0.9500 . ?
C49 N50 1.339(6) . ?
C49 C51 1.495(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
B52 B55 1.780(8) . ?
B52 B53 1.784(8) . ?
B52 B62 1.790(7) . ?
B52 B54 1.791(7) . ?
B52 B63 1.798(7) . ?
B52 I67 2.170(5) . ?
B53 B63 1.778(8) . ?
B53 B60 1.783(7) . ?
B53 B56 1.786(7) . ?
B53 B55 1.791(7) . ?
B53 I66 2.169(5) . ?
B54 B62 1.784(7) . ?
B54 B55 1.787(8) . ?
B54 B59 1.794(7) . ?
B54 B57 1.804(8) . ?
B54 I65 2.167(5) . ?
B55 B56 1.784(7) . ?
B55 B57 1.788(7) . ?
B55 I64 2.168(5) . ?
B56 B60 1.785(7) . ?
B56 B58 1.790(7) . ?
B56 B57 1.796(8) . ?
B56 I74 2.156(5) . ?
B57 B59 1.788(8) . ?
B57 B58 1.791(7) . ?
B57 I75 2.152(5) . ?
B58 B60 1.787(7) . ?
B58 B61 1.796(8) . ?
B58 B59 1.800(7) . ?
B58 I73 2.155(5) . ?
B59 B62 1.796(7) . ?
B59 B61 1.804(7) . ?
B59 I72 2.162(5) . ?
B60 B63 1.780(8) . ?
B60 B61 1.791(8) . ?
B60 I71 2.177(5) . ?
B61 B62 1.790(7) . ?
B61 B63 1.794(7) . ?
B61 I70 2.170(5) . ?
B62 B63 1.803(8) . ?
B62 I68 2.170(5) . ?
B63 I69 2.163(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
N9 Zn1 N34 115.35(15) . . ?
N9 Zn1 P2 87.80(11) . . ?
N34 Zn1 P2 113.80(10) . . ?
N9 Zn1 P27 129.48(11) . . ?
N34 Zn1 P27 83.65(11) . . ?
P2 Zn1 P27 128.72(5) . . ?
C11 P2 C3 106.5(2) . . ?
C11 P2 C19 102.7(2) . . ?
C3 P2 C19 104.1(2) . . ?
C11 P2 Zn1 124.89(15) . . ?
C3 P2 Zn1 95.82(15) . . ?
C19 P2 Zn1 119.94(16) . . ?
C4 C3 P2 115.7(3) . . ?
C4 C3 H3A 108.4 . . ?
P2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
P2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
N9 C4 C5 120.8(4) . . ?
N9 C4 C3 119.5(4) . . ?
C5 C4 C3 119.6(4) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N9 C8 C7 121.8(4) . . ?
N9 C8 C10 117.5(4) . . ?
C7 C8 C10 120.8(4) . . ?
C8 N9 C4 119.3(4) . . ?
C8 N9 Zn1 122.5(3) . . ?
C4 N9 Zn1 117.8(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 112.6(3) . . ?
C12 C11 H11A 109.1 . . ?
P2 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
P2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N17 C12 C13 123.0(5) . . ?
N17 C12 C11 115.8(4) . . ?
C13 C12 C11 121.2(5) . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N17 C16 C15 121.3(5) . . ?
N17 C16 C18 116.7(5) . . ?
C15 C16 C18 122.0(5) . . ?
C12 N17 C16 118.4(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P2 110.7(3) . . ?
C20 C19 H19A 109.5 . . ?
P2 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
P2 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N25 C20 C21 123.2(5) . . ?
N25 C20 C19 114.6(4) . . ?
C21 C20 C19 122.1(4) . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 118.3(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N25 C24 C23 122.0(5) . . ?
N25 C24 C26 116.5(5) . . ?
C23 C24 C26 121.5(5) . . ?
C20 N25 C24 117.7(5) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 P27 C36 107.2(2) . . ?
C28 P27 C44 104.5(2) . . ?
C36 P27 C44 105.5(2) . . ?
C28 P27 Zn1 90.20(15) . . ?
C36 P27 Zn1 126.51(16) . . ?
C44 P27 Zn1 118.63(17) . . ?
C29 C28 P27 109.6(3) . . ?
C29 C28 H28A 109.7 . . ?
P27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
P27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N34 C29 C30 121.1(4) . . ?
N34 C29 C28 117.2(4) . . ?
C30 C29 C28 121.7(4) . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
N34 C33 C32 120.3(4) . . ?
N34 C33 C35 119.1(4) . . ?
C32 C33 C35 120.7(4) . . ?
C33 N34 C29 119.7(4) . . ?
C33 N34 Zn1 125.0(3) . . ?
C29 N34 Zn1 115.2(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P27 111.6(3) . . ?
C37 C36 H36A 109.3 . . ?
P27 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
P27 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N42 C37 C38 122.9(5) . . ?
N42 C37 C36 116.0(4) . . ?
C38 C37 C36 121.1(4) . . ?
C37 C38 C39 118.8(5) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
N42 C41 C40 121.2(5) . . ?
N42 C41 C43 116.8(5) . . ?
C40 C41 C43 122.0(5) . . ?
C37 N42 C41 118.5(4) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 P27 114.8(3) . . ?
C45 C44 H44A 108.6 . . ?
P27 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
P27 C44 H44B 108.6 . . ?
H44A C44 H44B 107.5 . . ?
N50 C45 C46 123.0(5) . . ?
N50 C45 C44 115.8(4) . . ?
C46 C45 C44 121.2(5) . . ?
C47 C46 C45 118.1(5) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 118.2(5) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
N50 C49 C48 122.0(5) . . ?
N50 C49 C51 116.6(5) . . ?
C48 C49 C51 121.4(5) . . ?
C49 N50 C45 118.5(5) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
B55 B52 B53 60.3(3) . . ?
B55 B52 B62 107.6(4) . . ?
B53 B52 B62 107.9(3) . . ?
B55 B52 B54 60.1(3) . . ?
B53 B52 B54 108.5(4) . . ?
B62 B52 B54 59.8(3) . . ?
B55 B52 B63 107.8(4) . . ?
B53 B52 B63 59.5(3) . . ?
B62 B52 B63 60.3(3) . . ?
B54 B52 B63 108.3(3) . . ?
B55 B52 I67 121.4(3) . . ?
B53 B52 I67 121.6(3) . . ?
B62 B52 I67 122.2(3) . . ?
B54 B52 I67 121.2(3) . . ?
B63 B52 I67 122.2(3) . . ?
B63 B53 B60 60.0(3) . . ?
B63 B53 B52 60.6(3) . . ?
B60 B53 B52 108.2(4) . . ?
B63 B53 B56 108.3(4) . . ?
B60 B53 B56 60.0(3) . . ?
B52 B53 B56 108.0(4) . . ?
B63 B53 B55 108.2(4) . . ?
B60 B53 B55 107.7(4) . . ?
B52 B53 B55 59.7(3) . . ?
B56 B53 B55 59.8(3) . . ?
B63 B53 I66 121.5(3) . . ?
B60 B53 I66 121.7(3) . . ?
B52 B53 I66 121.8(3) . . ?
B56 B53 I66 121.4(3) . . ?
B55 B53 I66 122.0(3) . . ?
B62 B54 B55 107.6(4) . . ?
B62 B54 B52 60.1(3) . . ?
B55 B54 B52 59.7(3) . . ?
B62 B54 B59 60.3(3) . . ?
B55 B54 B59 107.5(3) . . ?
B52 B54 B59 108.2(4) . . ?
B62 B54 B57 107.7(3) . . ?
B55 B54 B57 59.7(3) . . ?
B52 B54 B57 107.6(4) . . ?
B59 B54 B57 59.6(3) . . ?
B62 B54 I65 121.6(3) . . ?
B55 B54 I65 122.8(3) . . ?
B52 B54 I65 122.4(3) . . ?
B59 B54 I65 120.9(3) . . ?
B57 B54 I65 121.7(3) . . ?
B52 B55 B56 108.3(4) . . ?
B52 B55 B54 60.3(3) . . ?
B56 B55 B54 108.9(4) . . ?
B52 B55 B57 108.8(4) . . ?
B56 B55 B57 60.4(3) . . ?
B54 B55 B57 60.6(3) . . ?
B52 B55 B53 59.9(3) . . ?
B56 B55 B53 59.9(3) . . ?
B54 B55 B53 108.4(4) . . ?
B57 B55 B53 108.4(3) . . ?
B52 B55 I64 122.4(3) . . ?
B56 B55 I64 120.5(3) . . ?
B54 B55 I64 121.9(3) . . ?
B57 B55 I64 120.7(3) . . ?
B53 B55 I64 121.6(3) . . ?
B55 B56 B60 107.9(4) . . ?
B55 B56 B53 60.2(3) . . ?
B60 B56 B53 59.9(3) . . ?
B55 B56 B58 107.7(4) . . ?
B60 B56 B58 60.0(3) . . ?
B53 B56 B58 108.0(4) . . ?
B55 B56 B57 59.9(3) . . ?
B60 B56 B57 108.0(4) . . ?
B53 B56 B57 108.3(4) . . ?
B58 B56 B57 59.9(3) . . ?
B55 B56 I74 121.7(3) . . ?
B60 B56 I74 122.2(3) . . ?
B53 B56 I74 122.1(3) . . ?
B58 B56 I74 121.5(3) . . ?
B57 B56 I74 121.1(3) . . ?
B55 B57 B59 107.7(4) . . ?
B55 B57 B58 107.5(4) . . ?
B59 B57 B58 60.4(3) . . ?
B55 B57 B56 59.7(3) . . ?
B59 B57 B56 108.1(4) . . ?
B58 B57 B56 59.9(3) . . ?
B55 B57 B54 59.7(3) . . ?
B59 B57 B54 59.9(3) . . ?
B58 B57 B54 108.0(4) . . ?
B56 B57 B54 107.6(4) . . ?
B55 B57 I75 121.9(3) . . ?
B59 B57 I75 121.7(3) . . ?
B58 B57 I75 122.1(3) . . ?
B56 B57 I75 122.0(3) . . ?
B54 B57 I75 121.7(3) . . ?
B60 B58 B56 59.8(3) . . ?
B60 B58 B57 108.1(3) . . ?
B56 B58 B57 60.2(3) . . ?
B60 B58 B61 60.0(3) . . ?
B56 B58 B61 107.9(4) . . ?
B57 B58 B61 108.0(3) . . ?
B60 B58 B59 108.1(4) . . ?
B56 B58 B59 107.9(3) . . ?
B57 B58 B59 59.7(3) . . ?
B61 B58 B59 60.2(3) . . ?
B60 B58 I73 121.3(3) . . ?
B56 B58 I73 121.7(3) . . ?
B57 B58 I73 122.1(3) . . ?
B61 B58 I73 121.5(3) . . ?
B59 B58 I73 122.1(3) . . ?
B57 B59 B54 60.5(3) . . ?
B57 B59 B62 107.8(4) . . ?
B54 B59 B62 59.6(3) . . ?
B57 B59 B58 59.9(3) . . ?
B54 B59 B58 108.0(4) . . ?
B62 B59 B58 107.4(4) . . ?
B57 B59 B61 107.8(4) . . ?
B54 B59 B61 107.6(4) . . ?
B62 B59 B61 59.6(3) . . ?
B58 B59 B61 59.8(3) . . ?
B57 B59 I72 121.3(3) . . ?
B54 B59 I72 122.0(3) . . ?
B62 B59 I72 122.6(3) . . ?
B58 B59 I72 121.4(3) . . ?
B61 B59 I72 122.0(3) . . ?
B63 B60 B53 59.9(3) . . ?
B63 B60 B56 108.3(3) . . ?
B53 B60 B56 60.1(3) . . ?
B63 B60 B58 108.6(4) . . ?
B53 B60 B58 108.3(3) . . ?
B56 B60 B58 60.2(3) . . ?
B63 B60 B61 60.3(3) . . ?
B53 B60 B61 108.1(3) . . ?
B56 B60 B61 108.3(4) . . ?
B58 B60 B61 60.2(3) . . ?
B63 B60 I71 122.1(3) . . ?
B53 B60 I71 122.8(3) . . ?
B56 B60 I71 121.5(3) . . ?
B58 B60 I71 120.3(3) . . ?
B61 B60 I71 120.9(3) . . ?
B62 B61 B60 107.7(3) . . ?
B62 B61 B63 60.4(3) . . ?
B60 B61 B63 59.5(3) . . ?
B62 B61 B58 107.8(3) . . ?
B60 B61 B58 59.8(3) . . ?
B63 B61 B58 107.7(4) . . ?
B62 B61 B59 60.0(3) . . ?
B60 B61 B59 107.8(4) . . ?
B63 B61 B59 108.3(3) . . ?
B58 B61 B59 60.0(3) . . ?
B62 B61 I70 120.7(3) . . ?
B60 B61 I70 123.5(3) . . ?
B63 B61 I70 122.3(3) . . ?
B58 B61 I70 122.2(3) . . ?
B59 B61 I70 120.4(3) . . ?
B54 B62 B61 108.6(4) . . ?
B54 B62 B52 60.1(3) . . ?
B61 B62 B52 108.1(4) . . ?
B54 B62 B59 60.1(3) . . ?
B61 B62 B59 60.4(3) . . ?
B52 B62 B59 108.2(4) . . ?
B54 B62 B63 108.4(4) . . ?
B61 B62 B63 59.9(3) . . ?
B52 B62 B63 60.0(3) . . ?
B59 B62 B63 108.3(4) . . ?
B54 B62 I68 123.0(3) . . ?
B61 B62 I68 120.5(3) . . ?
B52 B62 I68 121.7(3) . . ?
B59 B62 I68 122.5(3) . . ?
B63 B62 I68 120.0(3) . . ?
B53 B63 B60 60.1(3) . . ?
B53 B63 B61 108.2(4) . . ?
B60 B63 B61 60.2(3) . . ?
B53 B63 B52 59.9(3) . . ?
B60 B63 B52 107.8(4) . . ?
B61 B63 B52 107.6(4) . . ?
B53 B63 B62 107.6(4) . . ?
B60 B63 B62 107.6(4) . . ?
B61 B63 B62 59.7(3) . . ?
B52 B63 B62 59.6(3) . . ?
B53 B63 I69 121.5(3) . . ?
B60 B63 I69 123.0(3) . . ?
B61 B63 I69 122.7(3) . . ?
B52 B63 I69 120.6(3) . . ?
B62 B63 I69 121.5(3) . . ?

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.170



