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

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

data_rqq1_auto
_database_code_depnum_ccdc_archive 'CCDC 2321320'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_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         'C17 H14 N P'
_chemical_formula_sum            'C17 H14 N P'
_chemical_formula_weight         263.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N P H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.9066(2)
_cell_length_b                   9.8822(2)
_cell_length_c                   14.8879(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.9880(10)
_cell_angle_gamma                90
_cell_volume                     1455.53(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    298
_cell_measurement_theta_max      73.9640
_cell_measurement_theta_min      5.3320
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9142
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.404
_diffrn_reflns_theta_min         5.375
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -30.00   0.50    0.50    --    0.00 -65.00 108.00   50
  2  ω      7.00  53.00   0.50    0.50    --    0.00  65.00-115.00   92
  3  ω     46.00  71.00   0.50    1.80    --  101.00 -65.00 108.00   50
  4  ω    111.00 182.00   0.50    1.80    --  101.00  65.00-115.00  142
  5  ω    -31.00  15.00   0.50    0.50    --    0.00  82.00 120.00   92
  6  ω    -23.00  39.00   0.50    0.50    --    0.00  82.00-180.00  124
  7  ω    -38.00   6.00   0.50    0.50    --    0.00 -82.00  60.00   88
  8  ω     82.00 139.00   0.50    1.80    --  101.00  82.00-150.00  114
  9  ω     46.00 128.00   0.50    1.80    --  101.00 -19.00 -90.00  164
 10  ω     12.00 127.00   0.50    1.80    --  101.00 -77.00  90.00  230
 11  ω     15.00  40.00   0.50    1.80    --  101.00 -19.00 -90.00   50
 12  ω     13.00 120.00   0.50    1.80    --  101.00 -37.00 120.00  214
 13  ω     85.00 135.00   0.50    1.80    --  101.00  82.00 -90.00  100
 14  ω     32.00 121.00   0.50    1.80    --  101.00 -37.00 -90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0204880000
_diffrn_orient_matrix_UB_12      -0.1171642000
_diffrn_orient_matrix_UB_13      0.0659936000
_diffrn_orient_matrix_UB_21      -0.1535696000
_diffrn_orient_matrix_UB_22      0.0061231000
_diffrn_orient_matrix_UB_23      -0.0214433000
_diffrn_orient_matrix_UB_31      0.0143453000
_diffrn_orient_matrix_UB_32      -0.1028371000
_diffrn_orient_matrix_UB_33      -0.0769613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2547
_reflns_number_total             2947
_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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_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         0.224
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.047
_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)+(0.0456P)²+0.2671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C11(H11), C17(H17), C4(H4), C3(H3), C7(H7), C14(H14),
 C15(H15), C10(H10), C5(H5), C16(H16), C9(H9), C8(H8)
;
_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
P1 P 0.53071(4) 0.15503(4) 0.69994(3) 0.05594(14) Uani 1 1 d . . . . .
C1 C 0.46950(14) 0.33017(16) 0.68969(9) 0.0543(3) Uani 1 1 d . . . . .
C12 C 0.61155(14) 0.16195(14) 0.81287(10) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.36013(15) 0.35184(18) 0.73750(10) 0.0813(5) Uani 1 1 d . . . . .
C2 C 0.52303(16) 0.43065(17) 0.63807(11) 0.0621(4) Uani 1 1 d . . . . .
H2 H 0.598573 0.413549 0.605288 0.074 Uiso 1 1 calc R U . . .
C13 C 0.67643(17) 0.27556(17) 0.84853(11) 0.0659(4) Uani 1 1 d . . . . .
H13 H 0.684106 0.352532 0.813217 0.079 Uiso 1 1 calc R U . . .
C6 C 0.67117(17) 0.15538(15) 0.62516(10) 0.0567(4) Uani 1 1 d . . . . .
C11 C 0.80692(18) 0.16140(18) 0.65207(12) 0.0682(4) Uani 1 1 d . . . . .
H11 H 0.832714 0.168743 0.712838 0.082 Uiso 1 1 calc R U . . .
C17 C 0.60300(16) 0.04822(18) 0.86667(12) 0.0667(4) Uani 1 1 d . . . . .
H17 H 0.559964 -0.029014 0.843833 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3534(2) 0.5791(2) 0.68466(14) 0.0910(6) Uani 1 1 d . . . . .
H4 H 0.311707 0.663437 0.684465 0.109 Uiso 1 1 calc R U . . .
C3 C 0.4635(2) 0.5566(2) 0.63553(13) 0.0781(5) Uani 1 1 d . . . . .
H3 H 0.497947 0.625381 0.600758 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6372(2) 0.14275(19) 0.53425(11) 0.0763(5) Uani 1 1 d . . . . .
H7 H 0.546591 0.136559 0.514882 0.092 Uiso 1 1 calc R U . . .
C14 C 0.7296(2) 0.2754(2) 0.93573(13) 0.0839(6) Uani 1 1 d . . . . .
H14 H 0.772198 0.352392 0.959303 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7197(2) 0.1615(3) 0.98819(13) 0.0891(7) Uani 1 1 d . . . . .
H15 H 0.755495 0.161734 1.047194 0.107 Uiso 1 1 calc R U . . .
C10 C 0.9047(2) 0.1565(2) 0.58867(16) 0.0898(6) Uani 1 1 d . . . . .
H10 H 0.995655 0.160262 0.607285 0.108 Uiso 1 1 calc R U . . .
C5 C 0.3059(2) 0.4751(3) 0.73406(14) 0.0977(8) Uani 1 1 d . . . . .
H5 H 0.230894 0.491181 0.767524 0.117 Uiso 1 1 calc R U . . .
C16 C 0.6577(2) 0.0484(2) 0.95383(13) 0.0839(6) Uani 1 1 d . . . . .
H16 H 0.652239 -0.028797 0.989169 0.101 Uiso 1 1 calc R U . . .
C9 C 0.8682(3) 0.1462(2) 0.49900(16) 0.0979(8) Uani 1 1 d . . . . .
H9 H 0.934044 0.143911 0.456702 0.117 Uiso 1 1 calc R U . . .
C8 C 0.7347(3) 0.1392(2) 0.47217(14) 0.0968(7) Uani 1 1 d . . . . .
H8 H 0.709512 0.131990 0.411296 0.116 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 C1 1.8376(16) . ?
P1 C12 1.8255(15) . ?
P1 C6 1.8267(16) . ?
C1 N1 1.3442(19) . ?
C1 C2 1.379(2) . ?
C12 C13 1.386(2) . ?
C12 C17 1.385(2) . ?
N1 C5 1.331(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(2) . ?
C6 C11 1.384(2) . ?
C6 C7 1.383(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(3) . ?
C4 C5 1.362(3) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.368(3) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.364(4) . ?
C8 H8 0.9300 . ?

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
C12 P1 C1 99.68(7) . . ?
C12 P1 C6 104.46(7) . . ?
C6 P1 C1 101.90(7) . . ?
N1 C1 P1 112.19(11) . . ?
N1 C1 C2 121.64(15) . . ?
C2 C1 P1 126.15(12) . . ?
C13 C12 P1 123.76(11) . . ?
C17 C12 P1 117.72(12) . . ?
C17 C12 C13 118.48(15) . . ?
C5 N1 C1 117.39(16) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.32(15) . . ?
C3 C2 H2 120.3 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.52(17) . . ?
C14 C13 H13 119.7 . . ?
C11 C6 P1 125.67(12) . . ?
C7 C6 P1 116.21(13) . . ?
C7 C6 C11 118.06(16) . . ?
C6 C11 H11 119.9 . . ?
C6 C11 C10 120.22(18) . . ?
C10 C11 H11 119.9 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.65(18) . . ?
C16 C17 H17 119.7 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.36(18) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.11(18) . . ?
C4 C3 H3 120.4 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.12(18) . . ?
C16 C15 H15 119.9 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
N1 C5 C4 124.17(18) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.11(18) . . ?
C15 C16 H16 119.9 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.47(19) . . ?
C8 C9 H9 120.3 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?

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
P1 C1 N1 C5 -179.13(16) . . . . ?
P1 C1 C2 C3 178.33(13) . . . . ?
P1 C12 C13 C14 176.90(13) . . . . ?
P1 C12 C17 C16 -177.68(13) . . . . ?
P1 C6 C11 C10 177.88(14) . . . . ?
P1 C6 C7 C8 -178.74(15) . . . . ?
C1 P1 C12 C13 -33.88(14) . . . . ?
C1 P1 C12 C17 143.78(12) . . . . ?
C1 P1 C6 C11 102.70(15) . . . . ?
C1 P1 C6 C7 -80.18(13) . . . . ?
C1 N1 C5 C4 0.7(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C12 P1 C1 N1 -75.39(13) . . . . ?
C12 P1 C1 C2 106.36(14) . . . . ?
C12 P1 C6 C11 -0.70(16) . . . . ?
C12 P1 C6 C7 176.42(13) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12 C17 C16 C15 0.7(3) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C2 C1 N1 C5 -0.8(3) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C6 P1 C1 N1 177.46(12) . . . . ?
C6 P1 C1 C2 -0.78(16) . . . . ?
C6 P1 C12 C13 71.18(14) . . . . ?
C6 P1 C12 C17 -111.15(12) . . . . ?
C6 C11 C10 C9 0.2(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C11 C6 C7 C8 -1.4(3) . . . . ?
C11 C10 C9 C8 -0.7(3) . . . . ?
C17 C12 C13 C14 -0.7(2) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C7 C6 C11 C10 0.8(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C10 C9 C8 C7 0.1(3) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?

_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_renqiqiong-01-01_auto
_database_code_depnum_ccdc_archive 'CCDC 2321322'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_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         'Cd Cl4, 2(C17 H15 N P)'
_chemical_formula_sum            'C34 H30 Cd Cl4 N2 P2'
_chemical_formula_weight         782.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPCdCl
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'
Cd Cd -0.8075 1.2024 '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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4372(6)
_cell_length_b                   8.2217(3)
_cell_length_c                   26.8461(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.244(3)
_cell_angle_gamma                90
_cell_volume                     3606.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10047
_cell_measurement_temperature    268.55(10)
_cell_measurement_theta_max      30.5700
_cell_measurement_theta_min      2.5260
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16589
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.728
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      268.55(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  58.00   0.50    0.39    --   -7.06  39.00  36.00  156
  2  ω     -8.00  24.00   0.50    0.39    --    3.47 -99.00-120.00   64
  3  ω      3.00  36.00   0.50    0.39    --    3.47 -99.00-150.00   66
  4  ω     -2.00  35.00   0.50    0.39    --    3.47 -99.00-180.00   74
  5  ω    -80.00   6.00   0.50    0.39    --   -7.06 -39.00-117.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0276123000
_diffrn_orient_matrix_UB_12      -0.0329847000
_diffrn_orient_matrix_UB_13      -0.0158825000
_diffrn_orient_matrix_UB_21      -0.0256449000
_diffrn_orient_matrix_UB_22      0.0272063000
_diffrn_orient_matrix_UB_23      -0.0213201000
_diffrn_orient_matrix_UB_31      0.0214825000
_diffrn_orient_matrix_UB_32      0.0749277000
_diffrn_orient_matrix_UB_33      0.0007637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3667
_reflns_number_total             4560
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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         0.435
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+3.7346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C4(H4), C11(H11), C1(H1A), C2(H2), C8(H8), C3(H3), C9(H9),
 C10(H10), C17(H17), C16(H16), C15(H15), C13(H13), C14(H14)
;
_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
Cd1 Cd 0.500000 0.90274(3) 0.750000 0.04448(10) Uani 1 2 d S T P . .
P1 P 0.42388(5) 0.37037(8) 0.57012(3) 0.04924(17) Uani 1 1 d . . . . .
Cl1 Cl 0.54063(5) 0.71688(9) 0.68421(3) 0.0627(2) Uani 1 1 d . . . . .
Cl2 Cl 0.61755(5) 1.06006(11) 0.78394(3) 0.0677(2) Uani 1 1 d . . . . .
N1 N 0.39226(13) 0.4805(3) 0.66358(9) 0.0489(5) Uani 1 1 d . . . . .
H1 H 0.440516 0.521328 0.664181 0.059 Uiso 1 1 calc R U . . .
C6 C 0.52853(16) 0.3643(3) 0.60057(10) 0.0450(6) Uani 1 1 d . . . . .
C5 C 0.36408(16) 0.3898(3) 0.62368(10) 0.0441(5) Uani 1 1 d . . . . .
C7 C 0.55453(18) 0.2881(3) 0.64556(11) 0.0542(6) Uani 1 1 d . . . . .
H7 H 0.516621 0.235220 0.663168 0.065 Uiso 1 1 calc R U . . .
C4 C 0.28585(19) 0.3294(4) 0.62351(14) 0.0645(8) Uani 1 1 d . . . . .
H4 H 0.263361 0.266926 0.596589 0.077 Uiso 1 1 calc R U . . .
C12 C 0.40086(18) 0.1594(3) 0.55148(10) 0.0519(6) Uani 1 1 d . . . . .
C11 C 0.5870(2) 0.4429(4) 0.57495(12) 0.0593(8) Uani 1 1 d . . . . .
H11 H 0.570816 0.496606 0.545029 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3501(2) 0.5110(4) 0.70224(13) 0.0635(8) Uani 1 1 d . . . . .
H1A H 0.373402 0.573296 0.728984 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2728(2) 0.4508(4) 0.70261(16) 0.0746(10) Uani 1 1 d . . . . .
H2 H 0.242797 0.470928 0.729408 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6360(2) 0.2898(4) 0.66453(13) 0.0669(8) Uani 1 1 d . . . . .
H8 H 0.652704 0.239812 0.695009 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2407(2) 0.3603(5) 0.66257(17) 0.0775(11) Uani 1 1 d . . . . .
H3 H 0.187786 0.319359 0.661745 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6925(2) 0.3661(5) 0.63801(17) 0.0767(10) Uani 1 1 d . . . . .
H9 H 0.747597 0.366263 0.650467 0.092 Uiso 1 1 calc R U . . .
C10 C 0.6679(2) 0.4414(4) 0.59354(15) 0.0736(10) Uani 1 1 d . . . . .
H10 H 0.706329 0.491907 0.575789 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4133(3) 0.0274(4) 0.58279(13) 0.0857(12) Uani 1 1 d . . . . .
H17 H 0.433617 0.042785 0.616147 0.103 Uiso 1 1 calc R U . . .
C16 C 0.3957(3) -0.1287(4) 0.56511(16) 0.0905(13) Uani 1 1 d . . . . .
H16 H 0.404633 -0.216689 0.586799 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3663(3) -0.1545(5) 0.51770(16) 0.0887(12) Uani 1 1 d . . . . .
H15 H 0.354283 -0.259508 0.506345 0.106 Uiso 1 1 calc R U . . .
C13 C 0.3715(3) 0.1311(5) 0.50302(16) 0.1067(18) Uani 1 1 d . . . . .
H13 H 0.362845 0.217769 0.480823 0.128 Uiso 1 1 calc R U . . .
C14 C 0.3542(4) -0.0272(6) 0.48625(18) 0.140(3) Uani 1 1 d . . . . .
H14 H 0.334072 -0.044884 0.452959 0.168 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
Cd1 Cl1 2.4812(7) 2_656 ?
Cd1 Cl1 2.4813(7) . ?
Cd1 Cl2 2.4194(7) . ?
Cd1 Cl2 2.4195(7) 2_656 ?
P1 C6 1.823(3) . ?
P1 C5 1.835(3) . ?
P1 C12 1.833(3) . ?
N1 H1 0.8600 . ?
N1 C5 1.345(3) . ?
N1 C1 1.333(4) . ?
C6 C7 1.386(4) . ?
C6 C11 1.400(4) . ?
C5 C4 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(5) . ?
C12 C17 1.375(4) . ?
C12 C13 1.358(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.368(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.365(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(5) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.366(6) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.328(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.346(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9300 . ?

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
Cl1 Cd1 Cl1 103.97(4) 2_656 . ?
Cl2 Cd1 Cl1 109.37(3) . . ?
Cl2 Cd1 Cl1 109.37(3) 2_656 2_656 ?
Cl2 Cd1 Cl1 109.08(3) . 2_656 ?
Cl2 Cd1 Cl1 109.08(3) 2_656 . ?
Cl2 Cd1 Cl2 115.37(5) . 2_656 ?
C6 P1 C5 102.17(12) . . ?
C6 P1 C12 104.68(13) . . ?
C12 P1 C5 100.60(12) . . ?
C5 N1 H1 117.9 . . ?
C1 N1 H1 117.9 . . ?
C1 N1 C5 124.1(3) . . ?
C7 C6 P1 126.1(2) . . ?
C7 C6 C11 118.3(3) . . ?
C11 C6 P1 115.6(2) . . ?
N1 C5 P1 120.32(19) . . ?
N1 C5 C4 116.3(3) . . ?
C4 C5 P1 123.1(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C17 C12 P1 124.6(2) . . ?
C13 C12 P1 117.7(3) . . ?
C13 C12 C17 117.6(3) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
N1 C1 H1A 120.0 . . ?
N1 C1 C2 120.1(3) . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?

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
P1 C6 C7 C8 179.0(2) . . . . ?
P1 C6 C11 C10 -177.8(2) . . . . ?
P1 C5 C4 C3 -173.7(3) . . . . ?
P1 C12 C17 C16 -178.6(4) . . . . ?
P1 C12 C13 C14 178.8(5) . . . . ?
N1 C5 C4 C3 -0.7(4) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C6 P1 C5 N1 36.9(2) . . . . ?
C6 P1 C5 C4 -150.3(2) . . . . ?
C6 P1 C12 C17 50.2(4) . . . . ?
C6 P1 C12 C13 -128.0(4) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C6 C11 C10 C9 -1.5(5) . . . . ?
C5 P1 C6 C7 37.4(3) . . . . ?
C5 P1 C6 C11 -143.6(2) . . . . ?
C5 P1 C12 C17 -55.5(3) . . . . ?
C5 P1 C12 C13 126.3(4) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
C5 C4 C3 C2 -0.5(5) . . . . ?
C7 C6 C11 C10 1.2(4) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C12 P1 C6 C7 -67.1(3) . . . . ?
C12 P1 C6 C11 111.9(2) . . . . ?
C12 P1 C5 N1 144.6(2) . . . . ?
C12 P1 C5 C4 -42.6(3) . . . . ?
C12 C17 C16 C15 -0.2(8) . . . . ?
C12 C13 C14 C15 -0.1(10) . . . . ?
C11 C6 C7 C8 0.0(4) . . . . ?
C1 N1 C5 P1 174.7(2) . . . . ?
C1 N1 C5 C4 1.4(4) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C17 C12 C13 C14 0.5(8) . . . . ?
C17 C16 C15 C14 0.6(8) . . . . ?
C16 C15 C14 C13 -0.5(10) . . . . ?
C13 C12 C17 C16 -0.4(7) . . . . ?

_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 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.490
####################################################################### 
# 
# 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_mo_20221122rqq1_0m
_database_code_depnum_ccdc_archive 'CCDC 2321321'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_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         'Cl4 Zn, 2(C17 H15 N P)'
_chemical_formula_sum            'C34 H30 Cl4 N2 P2 Zn'
_chemical_formula_weight         735.71
_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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.3042(12)
_cell_length_b                   8.1166(6)
_cell_length_c                   26.7689(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.491(2)
_cell_angle_gamma                90
_cell_volume                     3519.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.018
_cell_measurement_theta_min      2.514
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            30348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Integration'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3171
_reflns_number_total             4396
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.838
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+4.6535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C7(H7), C5(H5), C10(H10), C2(H2), C8(H8), C4(H4), C9(H9),
 C17(H17), C3(H3), C15(H15), C16(H16), C13(H13), C14(H14)
;
_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
Zn1 Zn 0.500000 0.90052(5) 0.750000 0.03839(13) Uani 1 2 d S T P . .
Cl1 Cl 0.53784(4) 0.73025(9) 0.68798(3) 0.0550(2) Uani 1 1 d . . . . .
P1 P 0.42443(5) 0.37302(8) 0.57263(3) 0.04541(18) Uani 1 1 d . . . . .
Cl2 Cl 0.60867(4) 1.05058(11) 0.78140(3) 0.0613(2) Uani 1 1 d . . . . .
N1 N 0.39151(13) 0.4841(3) 0.66570(8) 0.0461(5) Uani 1 1 d . . . . .
H1 H 0.439412 0.528802 0.666154 0.055 Uiso 1 1 calc R U . . .
C6 C 0.53016(16) 0.3679(3) 0.60268(10) 0.0411(6) Uani 1 1 d . . . . .
C1 C 0.36435(15) 0.3896(3) 0.62616(10) 0.0409(6) Uani 1 1 d . . . . .
C11 C 0.55701(17) 0.2928(3) 0.64811(11) 0.0485(7) Uani 1 1 d . . . . .
H11 H 0.519154 0.241709 0.666534 0.058 Uiso 1 1 calc R U . . .
C12 C 0.40214(17) 0.1597(3) 0.55296(10) 0.0474(6) Uani 1 1 d . . . . .
C7 C 0.58815(19) 0.4435(4) 0.57613(11) 0.0534(7) Uani 1 1 d . . . . .
H7 H 0.571022 0.496909 0.546017 0.064 Uiso 1 1 calc R U . . .
C5 C 0.34839(19) 0.5130(4) 0.70454(12) 0.0610(8) Uani 1 1 d . . . . .
H5 H 0.370963 0.577611 0.731310 0.073 Uiso 1 1 calc R U . . .
C10 C 0.63947(19) 0.2934(4) 0.66599(12) 0.0603(8) Uani 1 1 d . . . . .
H10 H 0.657050 0.244014 0.696678 0.072 Uiso 1 1 calc R U . . .
C2 C 0.28669(18) 0.3239(4) 0.62611(13) 0.0605(8) Uani 1 1 d . . . . .
H2 H 0.265042 0.258057 0.599378 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6704(2) 0.4402(4) 0.59382(14) 0.0689(9) Uani 1 1 d . . . . .
H8 H 0.708889 0.488183 0.575162 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2718(2) 0.4479(4) 0.70481(14) 0.0692(9) Uani 1 1 d . . . . .
H4 H 0.241294 0.466893 0.731572 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6960(2) 0.3667(5) 0.63876(15) 0.0714(10) Uani 1 1 d . . . . .
H9 H 0.751717 0.366316 0.650952 0.086 Uiso 1 1 calc R U . . .
C17 C 0.4185(3) 0.0256(4) 0.58324(12) 0.0761(11) Uani 1 1 d . . . . .
H17 H 0.441973 0.040079 0.616249 0.091 Uiso 1 1 calc R U . . .
C3 C 0.2407(2) 0.3540(5) 0.66492(16) 0.0745(10) Uani 1 1 d . . . . .
H3 H 0.187877 0.310095 0.664019 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3665(3) -0.1543(5) 0.51825(14) 0.0826(11) Uani 1 1 d . . . . .
H15 H 0.354200 -0.260306 0.506514 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4004(3) -0.1313(4) 0.56535(14) 0.0817(12) Uani 1 1 d . . . . .
H16 H 0.412058 -0.221539 0.586347 0.098 Uiso 1 1 calc R U . . .
C13 C 0.3674(3) 0.1349(5) 0.50519(14) 0.0920(14) Uani 1 1 d . . . . .
H13 H 0.354953 0.224337 0.483947 0.110 Uiso 1 1 calc R U . . .
C14 C 0.3502(4) -0.0251(5) 0.48789(16) 0.122(2) Uani 1 1 d . . . . .
H14 H 0.327186 -0.041830 0.454882 0.146 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
Zn1 Cl1 2.2975(7) . ?
Zn1 Cl1 2.2976(7) 2_656 ?
Zn1 Cl2 2.2344(7) . ?
Zn1 Cl2 2.2345(7) 2_656 ?
P1 C6 1.818(3) . ?
P1 C1 1.830(3) . ?
P1 C12 1.834(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.341(3) . ?
N1 C5 1.340(4) . ?
C6 C11 1.387(4) . ?
C6 C7 1.388(4) . ?
C1 C2 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(4) . ?
C12 C17 1.365(4) . ?
C12 C13 1.354(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.356(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.373(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.362(5) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.380(4) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.331(5) . ?
C15 C14 1.335(6) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.397(5) . ?
C14 H14 0.9300 . ?

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
Cl1 Zn1 Cl1 106.04(4) . 2_656 ?
Cl2 Zn1 Cl1 109.48(3) . . ?
Cl2 Zn1 Cl1 108.80(3) . 2_656 ?
Cl2 Zn1 Cl1 109.48(3) 2_656 2_656 ?
Cl2 Zn1 Cl1 108.80(3) 2_656 . ?
Cl2 Zn1 Cl2 113.94(5) . 2_656 ?
C6 P1 C1 102.70(12) . . ?
C6 P1 C12 104.64(12) . . ?
C1 P1 C12 100.83(12) . . ?
C1 N1 H1 118.1 . . ?
C5 N1 H1 118.1 . . ?
C5 N1 C1 123.8(2) . . ?
C11 C6 P1 126.0(2) . . ?
C11 C6 C7 118.5(3) . . ?
C7 C6 P1 115.5(2) . . ?
N1 C1 P1 120.12(19) . . ?
N1 C1 C2 116.4(3) . . ?
C2 C1 P1 123.1(2) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C17 C12 P1 124.3(2) . . ?
C13 C12 P1 117.3(2) . . ?
C13 C12 C17 118.4(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
N1 C5 H5 120.0 . . ?
N1 C5 C4 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(3) . . ?
C3 C4 H4 120.8 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?

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
P1 C6 C11 C10 177.9(2) . . . . ?
P1 C6 C7 C8 -176.7(2) . . . . ?
P1 C1 C2 C3 -173.1(3) . . . . ?
P1 C12 C17 C16 -179.4(3) . . . . ?
P1 C12 C13 C14 179.0(4) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N1 C5 C4 C3 -0.1(5) . . . . ?
C6 P1 C1 N1 38.7(2) . . . . ?
C6 P1 C1 C2 -148.8(2) . . . . ?
C6 P1 C12 C17 48.0(3) . . . . ?
C6 P1 C12 C13 -131.8(3) . . . . ?
C6 C11 C10 C9 -0.8(5) . . . . ?
C6 C7 C8 C9 -2.1(5) . . . . ?
C1 P1 C6 C11 35.9(3) . . . . ?
C1 P1 C6 C7 -146.0(2) . . . . ?
C1 P1 C12 C17 -58.3(3) . . . . ?
C1 P1 C12 C13 121.8(3) . . . . ?
C1 N1 C5 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C11 C6 C7 C8 1.6(4) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
C12 P1 C6 C11 -69.1(3) . . . . ?
C12 P1 C6 C7 109.1(2) . . . . ?
C12 P1 C1 N1 146.6(2) . . . . ?
C12 P1 C1 C2 -40.9(3) . . . . ?
C12 C17 C16 C15 -0.2(7) . . . . ?
C12 C13 C14 C15 1.1(9) . . . . ?
C7 C6 C11 C10 -0.2(4) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C5 N1 C1 P1 174.7(2) . . . . ?
C5 N1 C1 C2 1.7(4) . . . . ?
C5 C4 C3 C2 1.3(5) . . . . ?
C17 C12 C13 C14 -0.9(7) . . . . ?
C16 C15 C14 C13 -0.8(9) . . . . ?
C13 C12 C17 C16 0.5(6) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20221123rqq5cc2_0m
_database_code_depnum_ccdc_archive 'CCDC 2321324'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_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         'Cl3 Sb, C17 H15 N P, Cl'
_chemical_formula_sum            'C17 H15 Cl4 N P Sb'
_chemical_formula_weight         527.82
_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'
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'
Sb Sb -0.5866 1.5461 '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                   11.7340(7)
_cell_length_b                   8.8163(4)
_cell_length_c                   20.5680(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.522(2)
_cell_angle_gamma                90
_cell_volume                     2091.99(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.166
_cell_measurement_theta_min      2.520
_shelx_estimated_absorpt_T_max   0.394
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.908
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Integration'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3931
_reflns_number_total             5210
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.786
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+2.5717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C13(H13), C3(H3), C17(H17), C2(H2), C7(H7), C16(H16),
 C15(H15), C1(H1A), C14(H14), C11(H11), C8(H8), C10(H10), C9(H9)
;
_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
Sb1 Sb 0.39253(2) 0.77543(3) 0.82025(2) 0.04662(9) Uani 1 1 d . . . . .
P1 P 0.30318(8) 0.35271(10) 0.58632(5) 0.0454(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25977(9) 0.52129(12) 0.75141(5) 0.0635(3) Uani 1 1 d . . . . .
Cl4 Cl 0.50627(11) 0.97622(14) 0.88022(7) 0.0900(4) Uani 1 1 d . . . . .
Cl3 Cl 0.48691(14) 0.58962(16) 0.89641(9) 0.1298(7) Uani 1 1 d . . . . .
Cl2 Cl 0.51106(14) 0.7628(2) 0.73787(10) 0.1287(7) Uani 1 1 d . . . . .
N1 N 0.2646(3) 0.6479(4) 0.61130(16) 0.0586(8) Uani 1 1 d . . . . .
H1 H 0.270110 0.612196 0.650672 0.070 Uiso 1 1 calc R U . . .
C12 C 0.4500(3) 0.3476(4) 0.63340(17) 0.0468(8) Uani 1 1 d . . . . .
C5 C 0.2828(3) 0.5537(4) 0.56338(18) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.2740(3) 0.6127(4) 0.50091(19) 0.0557(9) Uani 1 1 d . . . . .
H4 H 0.285901 0.550550 0.466233 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4738(4) 0.2311(5) 0.6790(2) 0.0663(11) Uani 1 1 d . . . . .
H13 H 0.415428 0.164310 0.685403 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2474(4) 0.7637(5) 0.4894(2) 0.0669(12) Uani 1 1 d . . . . .
H3 H 0.241699 0.803272 0.447045 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5361(3) 0.4479(5) 0.6255(2) 0.0620(10) Uani 1 1 d . . . . .
H17 H 0.520356 0.527920 0.595747 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3123(3) 0.2652(4) 0.50753(18) 0.0470(8) Uani 1 1 d . . . . .
C2 C 0.2296(4) 0.8547(5) 0.5398(2) 0.0741(13) Uani 1 1 d . . . . .
H2 H 0.211863 0.956757 0.532239 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2091(4) 0.2479(4) 0.4619(2) 0.0615(11) Uani 1 1 d . . . . .
H7 H 0.139729 0.283612 0.471902 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6468(4) 0.4290(7) 0.6622(2) 0.0801(14) Uani 1 1 d . . . . .
H16 H 0.705586 0.495983 0.656776 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6695(4) 0.3128(8) 0.7061(2) 0.0895(17) Uani 1 1 d . . . . .
H15 H 0.744080 0.300401 0.730194 0.107 Uiso 1 1 calc R U . . .
C1 C 0.2382(5) 0.7948(5) 0.6014(3) 0.0773(13) Uani 1 1 d . . . . .
H1A H 0.225720 0.855523 0.636382 0.093 Uiso 1 1 calc R U . . .
C14 C 0.5846(5) 0.2144(7) 0.7150(3) 0.0890(16) Uani 1 1 d . . . . .
H14 H 0.601024 0.135859 0.745478 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4138(3) 0.2075(4) 0.4917(2) 0.0565(9) Uani 1 1 d . . . . .
H11 H 0.483200 0.217999 0.521572 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2101(5) 0.1777(6) 0.4018(2) 0.0764(14) Uani 1 1 d . . . . .
H8 H 0.141850 0.169723 0.370844 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4130(4) 0.1347(5) 0.4323(2) 0.0721(12) Uani 1 1 d . . . . .
H10 H 0.481427 0.095552 0.422388 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3110(5) 0.1199(5) 0.3876(2) 0.0784(14) Uani 1 1 d . . . . .
H9 H 0.310649 0.070500 0.347639 0.094 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
Sb1 Cl4 2.4156(11) . ?
Sb1 Cl3 2.3938(13) . ?
Sb1 Cl2 2.3829(14) . ?
P1 C12 1.816(3) . ?
P1 C5 1.838(3) . ?
P1 C6 1.815(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.335(5) . ?
N1 C1 1.339(5) . ?
C12 C13 1.385(5) . ?
C12 C17 1.375(5) . ?
C5 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.356(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(6) . ?
C6 C7 1.399(5) . ?
C6 C11 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.359(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.359(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(8) . ?
C1 H1A 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.380(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.375(7) . ?
C9 H9 0.9300 . ?

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
Cl3 Sb1 Cl4 91.20(5) . . ?
Cl2 Sb1 Cl4 93.30(6) . . ?
Cl2 Sb1 Cl3 99.97(8) . . ?
C12 P1 C5 103.13(16) . . ?
C6 P1 C12 105.11(17) . . ?
C6 P1 C5 101.91(16) . . ?
C5 N1 H1 118.2 . . ?
C5 N1 C1 123.5(4) . . ?
C1 N1 H1 118.2 . . ?
C13 C12 P1 115.7(3) . . ?
C17 C12 P1 124.6(3) . . ?
C17 C12 C13 119.7(4) . . ?
N1 C5 P1 116.1(3) . . ?
N1 C5 C4 117.4(3) . . ?
C4 C5 P1 126.1(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C12 C17 H17 120.2 . . ?
C12 C17 C16 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C7 C6 P1 117.4(3) . . ?
C11 C6 P1 123.9(3) . . ?
C11 C6 C7 118.6(4) . . ?
C3 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
N1 C1 C2 119.6(4) . . ?
N1 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?

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
P1 C12 C13 C14 177.2(4) . . . . ?
P1 C12 C17 C16 -177.1(3) . . . . ?
P1 C5 C4 C3 173.6(3) . . . . ?
P1 C6 C7 C8 -178.0(3) . . . . ?
P1 C6 C11 C10 176.2(3) . . . . ?
N1 C5 C4 C3 0.1(6) . . . . ?
C12 P1 C5 N1 -75.8(3) . . . . ?
C12 P1 C5 C4 110.6(3) . . . . ?
C12 P1 C6 C7 177.3(3) . . . . ?
C12 P1 C6 C11 1.0(4) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C12 C17 C16 C15 -0.6(7) . . . . ?
C5 P1 C12 C13 154.4(3) . . . . ?
C5 P1 C12 C17 -26.9(4) . . . . ?
C5 P1 C6 C7 -75.4(3) . . . . ?
C5 P1 C6 C11 108.3(3) . . . . ?
C5 N1 C1 C2 -0.5(7) . . . . ?
C5 C4 C3 C2 -0.2(7) . . . . ?
C4 C3 C2 C1 -0.1(7) . . . . ?
C13 C12 C17 C16 1.6(6) . . . . ?
C3 C2 C1 N1 0.4(7) . . . . ?
C17 C12 C13 C14 -1.6(7) . . . . ?
C17 C16 C15 C14 -0.5(8) . . . . ?
C6 P1 C12 C13 -99.2(3) . . . . ?
C6 P1 C12 C17 79.5(4) . . . . ?
C6 P1 C5 N1 175.3(3) . . . . ?
C6 P1 C5 C4 1.8(4) . . . . ?
C6 C7 C8 C9 2.4(7) . . . . ?
C6 C11 C10 C9 0.6(7) . . . . ?
C7 C6 C11 C10 0.1(6) . . . . ?
C7 C8 C9 C10 -1.7(7) . . . . ?
C16 C15 C14 C13 0.5(9) . . . . ?
C1 N1 C5 P1 -174.0(3) . . . . ?
C1 N1 C5 C4 0.2(6) . . . . ?
C11 C6 C7 C8 -1.5(6) . . . . ?
C11 C10 C9 C8 0.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20221127myl4_0m
_database_code_depnum_ccdc_archive 'CCDC 2321323'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_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         'Cl4 Mn, 2(C17 H15 N P)'
_chemical_formula_sum            'C34 H30 Cl4 Mn N2 P2'
_chemical_formula_weight         725.28
_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'
Mn Mn 0.3368 0.7283 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.3477(10)
_cell_length_b                   8.1633(5)
_cell_length_c                   26.8181(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.399(2)
_cell_angle_gamma                90
_cell_volume                     3556.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.805
_cell_measurement_theta_min      2.507
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Integration'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3374
_reflns_number_total             4469
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.484
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+2.5040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C17(H17), C5(H5), C14(H14), C2(H2), C4(H4), C16(H16),
 C3(H3), C15(H15), C11(H11), C9(H9), C10(H10), C7(H7), C8(H8)
;
_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
Mn1 Mn 0.500000 0.09851(5) 0.250000 0.03955(12) Uani 1 2 d S T P . .
P1 P 0.57616(3) 0.62822(6) 0.42896(2) 0.04606(14) Uani 1 1 d . . . . .
Cl1 Cl 0.46134(3) 0.27586(7) 0.31390(2) 0.05792(16) Uani 1 1 d . . . . .
Cl2 Cl 0.38697(3) -0.05632(8) 0.21764(2) 0.06430(18) Uani 1 1 d . . . . .
N1 N 0.60830(9) 0.5183(2) 0.33570(6) 0.0462(4) Uani 1 1 d . . . . .
H1 H 0.560204 0.475206 0.335189 0.055 Uiso 1 1 calc R U . . .
C12 C 0.47081(12) 0.6331(2) 0.39875(7) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.63596(11) 0.6104(2) 0.37535(7) 0.0418(4) Uani 1 1 d . . . . .
C13 C 0.44448(13) 0.7089(3) 0.35349(8) 0.0501(5) Uani 1 1 d . . . . .
H13 H 0.482463 0.761188 0.335573 0.060 Uiso 1 1 calc R U . . .
C6 C 0.59876(13) 0.8402(3) 0.44775(7) 0.0485(5) Uani 1 1 d . . . . .
C17 C 0.41287(14) 0.5563(3) 0.42464(8) 0.0563(6) Uani 1 1 d . . . . .
H17 H 0.429686 0.502218 0.454551 0.068 Uiso 1 1 calc R U . . .
C5 C 0.65085(14) 0.4891(3) 0.29687(9) 0.0616(6) Uani 1 1 d . . . . .
H5 H 0.627658 0.426307 0.269990 0.074 Uiso 1 1 calc R U . . .
C14 C 0.36252(14) 0.7074(3) 0.33493(9) 0.0624(6) Uani 1 1 d . . . . .
H14 H 0.345406 0.756717 0.304280 0.075 Uiso 1 1 calc R U . . .
C2 C 0.71436(13) 0.6727(3) 0.37572(10) 0.0611(6) Uani 1 1 d . . . . .
H2 H 0.736743 0.735494 0.402795 0.073 Uiso 1 1 calc R U . . .
C4 C 0.72781(15) 0.5509(3) 0.29662(11) 0.0690(7) Uani 1 1 d . . . . .
H4 H 0.758106 0.531087 0.269882 0.083 Uiso 1 1 calc R U . . .
C16 C 0.33103(16) 0.5591(3) 0.40667(11) 0.0706(7) Uani 1 1 d . . . . .
H16 H 0.292498 0.510827 0.425072 0.085 Uiso 1 1 calc R U . . .
C3 C 0.75971(15) 0.6432(3) 0.33673(12) 0.0746(8) Uani 1 1 d . . . . .
H3 H 0.812533 0.686093 0.337508 0.090 Uiso 1 1 calc R U . . .
C15 C 0.30591(15) 0.6327(3) 0.36176(11) 0.0725(7) Uani 1 1 d . . . . .
H15 H 0.250488 0.632208 0.349327 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5849(2) 0.9730(3) 0.41697(9) 0.0800(9) Uani 1 1 d . . . . .
H11 H 0.563360 0.957667 0.383722 0.096 Uiso 1 1 calc R U . . .
C9 C 0.6336(2) 1.1551(3) 0.48197(11) 0.0830(8) Uani 1 1 d . . . . .
H9 H 0.646431 1.260599 0.493380 0.100 Uiso 1 1 calc R U . . .
C10 C 0.6024(2) 1.1298(3) 0.43443(10) 0.0838(9) Uani 1 1 d . . . . .
H10 H 0.592221 1.218570 0.412887 0.101 Uiso 1 1 calc R U . . .
C7 C 0.6299(2) 0.8682(3) 0.49620(10) 0.0977(11) Uani 1 1 d . . . . .
H7 H 0.640122 0.780550 0.518177 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6464(3) 1.0271(4) 0.51300(12) 0.1268(16) Uani 1 1 d . . . . .
H8 H 0.666630 1.044758 0.546362 0.152 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
Mn1 Cl1 2.3819(6) 2_655 ?
Mn1 Cl1 2.3819(6) . ?
Mn1 Cl2 2.3254(6) . ?
Mn1 Cl2 2.3254(6) 2_655 ?
P1 C12 1.820(2) . ?
P1 C1 1.832(2) . ?
P1 C6 1.829(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.340(2) . ?
N1 C5 1.336(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.385(3) . ?
C1 C2 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C6 C11 1.366(3) . ?
C6 C7 1.361(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.356(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.367(4) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.336(4) . ?
C9 C8 1.337(4) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9300 . ?

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
Cl1 Mn1 Cl1 105.13(3) 2_655 . ?
Cl2 Mn1 Cl1 108.99(2) . 2_655 ?
Cl2 Mn1 Cl1 108.99(2) 2_655 . ?
Cl2 Mn1 Cl1 109.590(19) 2_655 2_655 ?
Cl2 Mn1 Cl1 109.590(19) . . ?
Cl2 Mn1 Cl2 114.15(4) . 2_655 ?
C12 P1 C1 102.34(9) . . ?
C12 P1 C6 104.71(9) . . ?
C6 P1 C1 100.50(9) . . ?
C1 N1 H1 118.0 . . ?
C5 N1 H1 118.0 . . ?
C5 N1 C1 124.04(18) . . ?
C13 C12 P1 125.82(15) . . ?
C17 C12 P1 115.65(16) . . ?
C17 C12 C13 118.5(2) . . ?
N1 C1 P1 120.34(14) . . ?
N1 C1 C2 116.38(19) . . ?
C2 C1 P1 122.85(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C11 C6 P1 124.73(16) . . ?
C7 C6 P1 117.67(18) . . ?
C7 C6 C11 117.6(2) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
N1 C5 H5 120.0 . . ?
N1 C5 C4 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(2) . . ?
C3 C4 H4 120.9 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C6 C11 H11 119.5 . . ?
C6 C11 C10 121.1(2) . . ?
C10 C11 H11 119.5 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?

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
P1 C12 C13 C14 -178.55(17) . . . . ?
P1 C12 C17 C16 176.85(18) . . . . ?
P1 C1 C2 C3 173.77(19) . . . . ?
P1 C6 C11 C10 178.8(3) . . . . ?
P1 C6 C7 C8 -178.4(3) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
N1 C5 C4 C3 -0.3(4) . . . . ?
C12 P1 C1 N1 -37.63(17) . . . . ?
C12 P1 C1 C2 150.24(18) . . . . ?
C12 P1 C6 C11 -49.5(2) . . . . ?
C12 P1 C6 C7 128.9(2) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C12 C17 C16 C15 2.6(4) . . . . ?
C1 P1 C12 C13 -36.67(19) . . . . ?
C1 P1 C12 C17 144.76(15) . . . . ?
C1 P1 C6 C11 56.3(2) . . . . ?
C1 P1 C6 C7 -125.3(2) . . . . ?
C1 N1 C5 C4 1.7(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C13 C12 C17 C16 -1.8(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C6 P1 C12 C13 67.82(19) . . . . ?
C6 P1 C12 C17 -110.75(16) . . . . ?
C6 P1 C1 N1 -145.37(16) . . . . ?
C6 P1 C1 C2 42.5(2) . . . . ?
C6 C11 C10 C9 0.3(5) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C17 C12 C13 C14 0.0(3) . . . . ?
C17 C16 C15 C14 -1.4(4) . . . . ?
C5 N1 C1 P1 -174.82(17) . . . . ?
C5 N1 C1 C2 -2.2(3) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C11 C6 C7 C8 0.1(5) . . . . ?
C10 C9 C8 C7 1.9(7) . . . . ?
C7 C6 C11 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
