# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_lzx-146
_database_code_depnum_ccdc_archive 'CCDC 2306704'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H64 Cu2 I2 N2 O2 P4, 4(C H2 Cl2)'
_chemical_formula_sum            'C86 H72 Cl8 Cu2 I2 N2 O2 P4'
_chemical_formula_weight         1953.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu Cl P I'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7815(8)
_cell_length_b                   13.1368(15)
_cell_length_c                   18.8649(2)
_cell_angle_alpha                102.042(7)
_cell_angle_beta                 104.779(6)
_cell_angle_gamma                105.238(9)
_cell_volume                     2160.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.0640
_cell_measurement_theta_min      4.9310
_shelx_estimated_absorpt_T_max   0.199
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    9.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25842
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.938
_diffrn_reflns_theta_min         3.780
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  89.00   0.50    1.00    --    0.00  37.00 150.00  208
  2  ω    -89.00 -45.00   0.50    1.00    --    0.00 -77.00-180.00   88
  3  ω    -37.00  -8.00   0.50    1.00    --    0.00 -77.00-180.00   58
  4  ω    -29.00  10.00   0.50    1.00    --    0.00 -37.00 -90.00   78
  5  ω    -41.00  13.00   0.50    1.00    --    0.00 -37.00-150.00  108
  6  ω    -79.00 -53.00   0.50    1.00    --    0.00 -37.00 -90.00   52
  7  ω    -88.00 -44.00   0.50    1.00    --    0.00 -37.00-150.00   88
  8  ω     74.00 107.00   0.50    1.00    --   94.00 -15.00 150.00   66
  9  ω      8.00  35.00   0.50    1.00    --   94.00 -82.00 -90.00   54
 10  ω     19.00  58.00   0.50    1.00    --   94.00 -15.00 150.00   78
 11  ω     61.00 124.00   0.50    1.00    --   94.00 -82.00 -90.00  126
 12  ω     86.00 183.00   0.50    1.00    --   94.00  15.00 -30.00  194
 13  ω     99.00 124.00   0.50    1.00    --   94.00 -82.00  60.00   50
 14  ω      5.00 105.00   0.50    1.00    --   94.00 -15.00 -30.00  200
 15  ω     53.00 123.00   0.50    1.00    --   94.00 -82.00   0.00  140
 16  ω     65.00 110.00   0.50    1.00    --   94.00  82.00  30.00   90
 17  ω      5.00  32.00   0.50    1.00    --   94.00 -82.00   0.00   54
 18  ω     21.00  72.00   0.50    1.00    --   94.00 -30.00 -90.00  102
 19  ω     67.00 105.00   0.50    1.00    --   94.00 -82.00-150.00   76
 20  ω     48.00  77.00   0.50    1.00    --   94.00 -77.00  60.00   58
 21  ω     83.00 122.00   0.50    1.00    --   94.00  23.00-102.00   78
 22  ω    127.00 183.00   0.50    1.00    --   94.00  23.00-102.00  112
 23  ω     24.00  50.00   0.50    1.00    --   94.00 -61.00 150.00   52
 24  ω     87.00 116.00   0.50    1.00    --   94.00 -61.00 150.00   58
 25  ω     98.00 124.00   0.50    1.00    --   94.00 -82.00  30.00   52
 26  ω      6.00  44.00   0.50    1.00    --   94.00 -77.00  60.00   76
 27  ω     22.00 124.00   0.50    1.00    --   94.00 -82.00 120.00  204
 28  ω     28.00 116.00   0.50    1.00    --   94.00 -61.00 -90.00  176
 29  ω     21.00 116.00   0.50    1.00    --   94.00 -61.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0356755000
_diffrn_orient_matrix_UB_12      0.1068740000
_diffrn_orient_matrix_UB_13      -0.0235887000
_diffrn_orient_matrix_UB_21      0.1554049000
_diffrn_orient_matrix_UB_22      -0.0067182000
_diffrn_orient_matrix_UB_23      0.0011583000
_diffrn_orient_matrix_UB_31      -0.0666705000
_diffrn_orient_matrix_UB_32      -0.0686964000
_diffrn_orient_matrix_UB_33      -0.0851917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                8059
_reflns_number_total             8560
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.079
_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)+(0.0816P)²+0.9613P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C32(H32), C23(H23), C36(H36),
 C26(H26), C14(H14), C12(H12), C2(H2), C30(H30), C27(H27), C28(H28), C11(H11),
 C17(H17), C4(H4), C3(H3), C35(H35), C6(H6), C10(H10), C20(H20), C29(H29),
 C33(H33), C8(H8), C15(H15), C5(H5), C34(H34), C16(H16), C21(H21), C22(H22),
 C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1 I 0.72535(2) 0.04801(2) 0.67917(2) 0.05228(10) Uani 1 1 d . . . . .
Cu1 Cu 0.58846(4) 0.18748(3) 0.71410(2) 0.03531(12) Uani 1 1 d . . . . .
P2 P 0.58569(8) 0.22224(6) 0.83636(4) 0.03245(15) Uani 1 1 d . . . . .
P1 P 0.69627(8) 0.34605(6) 0.68616(4) 0.03685(16) Uani 1 1 d . . . . .
Cl2 Cl 0.2457(2) 0.28202(18) 0.47992(11) 0.1197(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0470(3) 0.27353(15) 0.33562(11) 0.1190(6) Uani 1 1 d . . . . .
O1 O 0.4782(2) 0.38047(17) 0.76987(12) 0.0401(4) Uani 1 1 d . . . . .
N1 N 0.3671(3) 0.1169(2) 0.63719(14) 0.0381(5) Uani 1 1 d . . . . .
C25 C 0.6864(3) 0.1720(2) 0.91081(17) 0.0363(6) Uani 1 1 d . . . . .
C00C C 0.0764(3) 0.0237(2) 0.52884(16) 0.0363(6) Uani 1 1 d . . . . .
C31 C 0.3944(3) 0.1694(2) 0.83779(16) 0.0364(6) Uani 1 1 d . . . . .
C19 C 0.5898(4) 0.4354(3) 0.83986(17) 0.0408(6) Uani 1 1 d . . . . .
C18 C 0.4764(4) 0.4342(3) 0.71212(17) 0.0421(6) Uani 1 1 d . . . . .
C00G C 0.2523(4) 0.1480(3) 0.64734(18) 0.0450(7) Uani 1 1 d . . . . .
H00G H 0.2705 0.2028 0.6921 0.054 Uiso 1 1 calc R . . . .
C24 C 0.6472(3) 0.3700(3) 0.88142(17) 0.0384(6) Uani 1 1 d . . . . .
C00I C 0.3363(3) 0.0395(3) 0.57301(19) 0.0459(7) Uani 1 1 d . . . . .
H00I H 0.4135 0.0157 0.5639 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7377(4) 0.3247(3) 0.59644(18) 0.0445(7) Uani 1 1 d . . . . .
C13 C 0.5776(4) 0.4325(3) 0.67282(17) 0.0406(6) Uani 1 1 d . . . . .
C00L C 0.1947(4) -0.0086(3) 0.51827(18) 0.0449(7) Uani 1 1 d . . . . .
H00L H 0.1794 -0.0632 0.4740 0.054 Uiso 1 1 calc R . . . .
C00M C 0.1084(4) 0.1041(3) 0.59557(19) 0.0461(7) Uani 1 1 d . . . . .
H00M H 0.0332 0.1292 0.6061 0.055 Uiso 1 1 calc R . . . .
C1 C 0.8765(4) 0.4373(3) 0.75428(18) 0.0437(7) Uani 1 1 d . . . . .
C32 C 0.3216(4) 0.2329(3) 0.8687(2) 0.0521(8) Uani 1 1 d . . . . .
H32 H 0.3714 0.3080 0.8930 0.062 Uiso 1 1 calc R . . . .
C23 C 0.7593(4) 0.4230(3) 0.95162(19) 0.0532(8) Uani 1 1 d . . . . .
H23 H 0.7991 0.3819 0.9805 0.064 Uiso 1 1 calc R . . . .
C36 C 0.3180(4) 0.0574(3) 0.8032(2) 0.0519(8) Uani 1 1 d . . . . .
H36 H 0.3655 0.0130 0.7815 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6295(4) 0.1440(3) 0.9680(2) 0.0505(8) Uani 1 1 d . . . . .
H26 H 0.5384 0.1516 0.9697 0.061 Uiso 1 1 calc R . . . .
C14 C 0.5730(5) 0.4907(3) 0.6168(2) 0.0534(8) Uani 1 1 d . . . . .
H14 H 0.6409 0.4926 0.5900 0.064 Uiso 1 1 calc R . . . .
C12 C 0.6255(5) 0.2514(3) 0.5322(2) 0.0534(8) Uani 1 1 d . . . . .
H12 H 0.5326 0.2163 0.5357 0.064 Uiso 1 1 calc R . . . .
C2 C 0.9859(4) 0.3905(3) 0.7791(2) 0.0559(9) Uani 1 1 d . . . . .
H2 H 0.9621 0.3142 0.7635 0.067 Uiso 1 1 calc R . . . .
C30 C 0.8233(4) 0.1618(3) 0.9101(2) 0.0485(7) Uani 1 1 d . . . . .
H30 H 0.8623 0.1799 0.8726 0.058 Uiso 1 1 calc R . . . .
C27 C 0.7098(5) 0.1045(4) 1.0226(2) 0.0613(10) Uani 1 1 d . . . . .
H27 H 0.6705 0.0846 1.0597 0.074 Uiso 1 1 calc R . . . .
C28 C 0.8456(5) 0.0950(3) 1.0218(2) 0.0603(9) Uani 1 1 d . . . . .
H28 H 0.8987 0.0692 1.0583 0.072 Uiso 1 1 calc R . . . .
C11 C 0.6492(6) 0.2295(3) 0.4631(2) 0.0644(10) Uani 1 1 d . . . . .
H11 H 0.5716 0.1803 0.4199 0.077 Uiso 1 1 calc R . . . .
C17 C 0.3709(5) 0.4861(3) 0.6967(2) 0.0576(9) Uani 1 1 d . . . . .
H17 H 0.3031 0.4852 0.7235 0.069 Uiso 1 1 calc R . . . .
C4 C 1.1624(5) 0.5680(4) 0.8500(3) 0.0762(14) Uani 1 1 d . . . . .
H4 H 1.2590 0.6129 0.8811 0.091 Uiso 1 1 calc R . . . .
C3 C 1.1288(5) 0.4563(4) 0.8265(2) 0.0673(11) Uani 1 1 d . . . . .
H3 H 1.2014 0.4247 0.8423 0.081 Uiso 1 1 calc R . . . .
C35 C 0.1716(4) 0.0111(4) 0.8006(2) 0.0625(10) Uani 1 1 d . . . . .
H35 H 0.1226 -0.0646 0.7787 0.075 Uiso 1 1 calc R . . . .
C6 C 0.9112(5) 0.5504(3) 0.7798(2) 0.0610(10) Uani 1 1 d . . . . .
H6 H 0.8393 0.5829 0.7649 0.073 Uiso 1 1 calc R . . . .
C10 C 0.7858(7) 0.2790(4) 0.4564(3) 0.0742(13) Uani 1 1 d . . . . .
H10 H 0.8005 0.2635 0.4091 0.089 Uiso 1 1 calc R . . . .
C20 C 0.6378(5) 0.5482(3) 0.8678(2) 0.0593(10) Uani 1 1 d . . . . .
H20 H 0.5962 0.5898 0.8401 0.071 Uiso 1 1 calc R . . . .
C29 C 0.9032(4) 0.1243(4) 0.9658(2) 0.0606(9) Uani 1 1 d . . . . .
H29 H 0.9959 0.1189 0.9654 0.073 Uiso 1 1 calc R . . . .
C33 C 0.1726(5) 0.1856(4) 0.8642(3) 0.0690(11) Uani 1 1 d . . . . .
H33 H 0.1237 0.2298 0.8849 0.083 Uiso 1 1 calc R . . . .
C8 C 0.8764(5) 0.3757(4) 0.5890(2) 0.0657(11) Uani 1 1 d . . . . .
H8 H 0.9536 0.4267 0.6316 0.079 Uiso 1 1 calc R . . . .
C15 C 0.4692(6) 0.5445(4) 0.6016(2) 0.0644(11) Uani 1 1 d . . . . .
H15 H 0.4688 0.5832 0.5655 0.077 Uiso 1 1 calc R . . . .
C5 C 1.0553(6) 0.6146(4) 0.8280(3) 0.0800(14) Uani 1 1 d . . . . .
H5 H 1.0794 0.6908 0.8456 0.096 Uiso 1 1 calc R . . . .
C34 C 0.0986(4) 0.0762(4) 0.8301(3) 0.0619(10) Uani 1 1 d . . . . .
H34 H -0.0009 0.0455 0.8267 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3680(6) 0.5402(4) 0.6398(3) 0.0683(11) Uani 1 1 d . . . . .
H16 H 0.2958 0.5736 0.6280 0.082 Uiso 1 1 calc R . . . .
C21 C 0.7488(7) 0.5983(3) 0.9377(2) 0.0765(14) Uani 1 1 d . . . . .
H21 H 0.7823 0.6747 0.9580 0.092 Uiso 1 1 calc R . . . .
C22 C 0.8114(6) 0.5357(3) 0.9784(2) 0.0720(13) Uani 1 1 d . . . . .
H22 H 0.8900 0.5710 1.0245 0.086 Uiso 1 1 calc R . . . .
C9 C 0.8993(6) 0.3509(5) 0.5197(3) 0.0803(14) Uani 1 1 d . . . . .
H9 H 0.9928 0.3834 0.5158 0.096 Uiso 1 1 calc R . . . .
C37 C 0.1259(11) 0.1988(6) 0.3923(5) 0.136(3) Uani 1 1 d . . . . .
H37A H 0.0461 0.1435 0.3989 0.164 Uiso 1 1 calc R . . . .
H37B H 0.1794 0.1606 0.3658 0.164 Uiso 1 1 calc R . . . .
Cl4 Cl 0.7592(3) 0.8147(2) 0.8242(3) 0.1996(16) Uani 1 1 d . . . . .
Cl3 Cl 0.4453(5) 0.7916(2) 0.8081(3) 0.248(2) Uani 1 1 d . . . . .
C38 C 0.6087(12) 0.8594(10) 0.8059(9) 0.201(6) Uani 1 1 d . . . . .
H38A H 0.6399 0.9324 0.8419 0.241 Uiso 1 1 calc R . . . .
H38B H 0.5923 0.8693 0.7553 0.241 Uiso 1 1 calc R . . . .


_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
I1 Cu1 2.6116(5) . ?
Cu1 P2 2.2645(8) . ?
Cu1 P1 2.3056(9) . ?
Cu1 N1 2.105(2) . ?
P2 C25 1.844(3) . ?
P2 C31 1.826(3) . ?
P2 C24 1.814(3) . ?
P1 C7 1.822(3) . ?
P1 C13 1.834(3) . ?
P1 C1 1.813(3) . ?
Cl2 C37 1.699(8) . ?
Cl1 C37 1.766(8) . ?
O1 C19 1.382(4) . ?
O1 C18 1.415(4) . ?
N1 C00G 1.336(4) . ?
N1 C00I 1.315(4) . ?
C25 C26 1.405(4) . ?
C25 C30 1.384(4) . ?
C00C C00C 1.485(5) 2_556 ?
C00C C00L 1.378(4) . ?
C00C C00M 1.367(4) . ?
C31 C32 1.365(5) . ?
C31 C36 1.386(5) . ?
C19 C24 1.406(4) . ?
C19 C20 1.370(5) . ?
C18 C13 1.381(5) . ?
C18 C17 1.384(5) . ?
C00G C00M 1.380(4) . ?
C24 C23 1.383(5) . ?
C00I C00L 1.386(4) . ?
C7 C12 1.371(5) . ?
C7 C8 1.402(5) . ?
C13 C14 1.426(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.381(5) . ?
C32 C33 1.399(5) . ?
C23 C22 1.367(5) . ?
C36 C35 1.385(5) . ?
C26 C27 1.405(5) . ?
C14 C15 1.387(6) . ?
C12 C11 1.367(5) . ?
C2 C3 1.380(6) . ?
C30 C29 1.397(5) . ?
C27 C28 1.369(6) . ?
C28 C29 1.395(6) . ?
C11 C10 1.374(7) . ?
C17 C16 1.404(5) . ?
C4 C3 1.364(7) . ?
C4 C5 1.365(8) . ?
C35 C34 1.369(7) . ?
C6 C5 1.388(6) . ?
C10 C9 1.360(8) . ?
C20 C21 1.372(6) . ?
C33 C34 1.354(7) . ?
C8 C9 1.371(6) . ?
C15 C16 1.362(7) . ?
C21 C22 1.389(7) . ?
Cl4 C38 1.707(11) . ?
Cl3 C38 1.628(10) . ?

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
P2 Cu1 I1 114.09(3) . . ?
P2 Cu1 P1 112.30(3) . . ?
P1 Cu1 I1 107.80(3) . . ?
N1 Cu1 I1 105.93(7) . . ?
N1 Cu1 P2 109.73(7) . . ?
N1 Cu1 P1 106.53(8) . . ?
C25 P2 Cu1 125.12(10) . . ?
C31 P2 Cu1 110.50(10) . . ?
C31 P2 C25 100.62(13) . . ?
C24 P2 Cu1 110.07(10) . . ?
C24 P2 C25 103.40(14) . . ?
C24 P2 C31 105.25(14) . . ?
C7 P1 Cu1 115.47(11) . . ?
C7 P1 C13 101.35(15) . . ?
C13 P1 Cu1 114.30(11) . . ?
C1 P1 Cu1 116.21(11) . . ?
C1 P1 C7 101.67(16) . . ?
C1 P1 C13 106.01(16) . . ?
C19 O1 C18 116.4(2) . . ?
C00G N1 Cu1 124.3(2) . . ?
C00I N1 Cu1 119.9(2) . . ?
C00I N1 C00G 115.8(3) . . ?
C26 C25 P2 122.5(2) . . ?
C30 C25 P2 118.5(2) . . ?
C30 C25 C26 119.0(3) . . ?
C00L C00C C00C 122.6(3) . 2_556 ?
C00M C00C C00C 121.4(3) . 2_556 ?
C00M C00C C00L 115.9(3) . . ?
C32 C31 P2 124.5(2) . . ?
C32 C31 C36 118.4(3) . . ?
C36 C31 P2 117.0(3) . . ?
O1 C19 C24 116.9(3) . . ?
C20 C19 O1 120.9(3) . . ?
C20 C19 C24 122.2(3) . . ?
C13 C18 O1 119.6(3) . . ?
C13 C18 C17 122.3(3) . . ?
C17 C18 O1 118.0(3) . . ?
N1 C00G C00M 124.1(3) . . ?
C19 C24 P2 118.6(2) . . ?
C23 C24 P2 122.9(3) . . ?
C23 C24 C19 118.1(3) . . ?
N1 C00I C00L 123.5(3) . . ?
C12 C7 P1 117.1(3) . . ?
C12 C7 C8 118.1(3) . . ?
C8 C7 P1 124.7(3) . . ?
C18 C13 P1 120.1(2) . . ?
C18 C13 C14 117.0(3) . . ?
C14 C13 P1 122.5(3) . . ?
C00C C00L C00I 120.7(3) . . ?
C00C C00M C00G 120.0(3) . . ?
C2 C1 P1 117.9(3) . . ?
C6 C1 P1 122.8(3) . . ?
C6 C1 C2 119.2(3) . . ?
C31 C32 C33 120.4(4) . . ?
C22 C23 C24 119.9(4) . . ?
C35 C36 C31 120.7(4) . . ?
C27 C26 C25 120.2(3) . . ?
C15 C14 C13 121.2(4) . . ?
C11 C12 C7 120.4(4) . . ?
C3 C2 C1 120.8(4) . . ?
C25 C30 C29 120.2(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 119.3(3) . . ?
C12 C11 C10 121.1(4) . . ?
C18 C17 C16 118.7(4) . . ?
C3 C4 C5 120.5(4) . . ?
C4 C3 C2 119.3(4) . . ?
C34 C35 C36 120.2(4) . . ?
C1 C6 C5 118.9(4) . . ?
C9 C10 C11 119.4(4) . . ?
C19 C20 C21 118.3(4) . . ?
C28 C29 C30 120.8(4) . . ?
C34 C33 C32 120.8(4) . . ?
C9 C8 C7 120.6(4) . . ?
C16 C15 C14 119.5(3) . . ?
C4 C5 C6 121.2(5) . . ?
C33 C34 C35 119.4(3) . . ?
C15 C16 C17 121.1(4) . . ?
C20 C21 C22 120.5(4) . . ?
C23 C22 C21 120.9(4) . . ?
C10 C9 C8 120.2(5) . . ?
Cl2 C37 Cl1 112.1(4) . . ?
Cl3 C38 Cl4 123.2(6) . . ?

_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 1.504
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_lzx-147
_database_code_depnum_ccdc_archive 'CCDC 2306705'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H64 Br2 Cu2 N2 O2 P4, 4(C H2 Cl2)'
_chemical_formula_sum            'C86 H72 Br2 Cl8 Cu2 N2 O2 P4'
_chemical_formula_weight         1859.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Cu Br Cl '
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.69430(10)
_cell_length_b                   13.05540(10)
_cell_length_c                   18.6809(2)
_cell_angle_alpha                101.2510(10)
_cell_angle_beta                 104.3770(10)
_cell_angle_gamma                105.0070(10)
_cell_volume                     2125.44(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16645
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.2670
_cell_measurement_theta_min      4.9620
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.553
_diffrn_reflns_theta_min         4.822
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  13.00   0.50    1.00    --    0.00 -19.00  90.00  204
  2  ω    -28.00  89.00   0.50    1.00    --    0.00  77.00 -30.00  234
  3  ω    -28.00  89.00   0.50    1.00    --    0.00  77.00 120.00  234
  4  ω     31.00  89.00   0.50    1.00    --    0.00  19.00-120.00  116
  5  ω     88.00 116.00   0.50    1.00    --   94.00 -82.00 -30.00   56
  6  ω      5.00  40.00   0.50    1.00    --   94.00 -82.00 -30.00   70
  7  ω      5.00 116.00   0.50    1.00    --   94.00 -61.00 -90.00  222
  8  ω     76.00 102.00   0.50    1.00    --   94.00 -82.00-150.00   52
  9  ω     75.00 169.00   0.50    1.00    --   94.00  52.00  22.57  188
 10  ω     27.00 117.00   0.50    1.00    --   94.00 -82.00  60.00  180
 11  ω    108.00 161.00   0.50    1.00    --   94.00  45.00 120.00  106
 12  ω     46.00 107.00   0.50    1.00    --   94.00 -30.00  30.00  122
 13  ω      7.00 105.00   0.50    1.00    --   94.00 -82.00-180.00  196
 14  ω      5.00 112.00   0.50    1.00    --   94.00 -82.00 -90.00  214
 15  ω      5.00  87.00   0.50    1.00    --   94.00 -61.00-180.00  164
 16  ω     90.00 116.00   0.50    1.00    --   94.00  30.00 120.00   52
 17  ω    142.00 182.00   0.50    1.00    --   94.00  30.00 120.00   80
 18  ω     83.00 108.00   0.50    1.00    --   94.00 -30.00 -60.00   50
 19  ω      9.00 116.00   0.50    1.00    --   94.00 -61.00  60.00  214
 20  ω     71.00  97.00   0.50    1.00    --   94.00 -82.00 120.00   52
 21  ω     96.00 177.00   0.50    1.00    --   94.00  45.00   0.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0683939000
_diffrn_orient_matrix_UB_12      0.1264322000
_diffrn_orient_matrix_UB_13      0.0199943000
_diffrn_orient_matrix_UB_21      0.0131923000
_diffrn_orient_matrix_UB_22      0.0087988000
_diffrn_orient_matrix_UB_23      0.0850359000
_diffrn_orient_matrix_UB_31      0.1587703000
_diffrn_orient_matrix_UB_32      -0.0102695000
_diffrn_orient_matrix_UB_33      0.0148427000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                7679
_reflns_number_total             8412
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.044
_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)+(0.1162P)²+1.8719P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C38(H38), C40(H40), C37(H37), C30(H30), C14(H14), C12(H12), C6(H6),
 C23(H23), C2(H2), C36(H36), C17(H17), C8(H8), C20(H20), C5(H5), C22(H22),
 C29(H29), C3(H3), C4(H4), C32(H32), C21(H21), C9(H9), C10(H10), C16(H16),
 C11(H11), C15(H15), C28(H28), C26(H26), C35(H35), C34(H34), C27(H27), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.71467(4) 0.04923(3) 0.67813(2) 0.05379(15) Uani 1 1 d . . . . .
Cu1 Cu 0.59189(5) 0.18523(3) 0.71326(2) 0.03423(15) Uani 1 1 d . . . . .
P1 P 0.58534(8) 0.22117(6) 0.83623(4) 0.03095(17) Uani 1 1 d . . . . .
P2 P 0.69769(8) 0.34325(6) 0.68432(4) 0.03494(18) Uani 1 1 d . . . . .
Cl2 Cl 0.2516(2) 0.27725(17) 0.48103(12) 0.1124(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0608(3) 0.27067(17) 0.33512(12) 0.1302(8) Uani 1 1 d . . . . .
O1 O 0.4768(3) 0.37967(18) 0.76957(12) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.3687(3) 0.1168(2) 0.63601(15) 0.0376(5) Uani 1 1 d . . . . .
C13 C 0.6455(3) 0.3697(3) 0.88142(17) 0.0367(6) Uani 1 1 d . . . . .
C39 C 0.0771(3) 0.0240(2) 0.52843(17) 0.0354(6) Uani 1 1 d . . . . .
C1 C 0.6849(3) 0.1709(2) 0.91137(17) 0.0355(6) Uani 1 1 d . . . . .
C7 C 0.3931(3) 0.1684(2) 0.83701(17) 0.0352(6) Uani 1 1 d . . . . .
C41 C 0.2527(4) 0.1476(3) 0.64773(18) 0.0427(7) Uani 1 1 d . . . . .
H41 H 0.2707 0.2016 0.6926 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5884(4) 0.4350(3) 0.83983(17) 0.0385(6) Uani 1 1 d . . . . .
C25 C 0.7403(4) 0.3211(3) 0.5935(2) 0.0425(7) Uani 1 1 d . . . . .
C38 C 0.1969(4) -0.0077(3) 0.51616(19) 0.0442(7) Uani 1 1 d . . . . .
H38 H 0.1825 -0.0610 0.4715 0.053 Uiso 1 1 calc R . . . .
C40 C 0.1079(4) 0.1035(3) 0.59687(19) 0.0438(7) Uani 1 1 d . . . . .
H40 H 0.0312 0.1270 0.6084 0.053 Uiso 1 1 calc R . . . .
C19 C 0.4749(4) 0.4325(3) 0.71150(18) 0.0394(6) Uani 1 1 d . . . . .
C37 C 0.3381(4) 0.0401(3) 0.5703(2) 0.0443(7) Uani 1 1 d . . . . .
H37 H 0.4165 0.0174 0.5604 0.053 Uiso 1 1 calc R . . . .
C24 C 0.5775(4) 0.4303(2) 0.67070(18) 0.0384(6) Uani 1 1 d . . . . .
C31 C 0.8774(4) 0.4359(3) 0.75231(19) 0.0418(7) Uani 1 1 d . . . . .
C30 C 0.6268(5) 0.2472(3) 0.5288(2) 0.0517(8) Uani 1 1 d . . . . .
H30 H 0.5338 0.2123 0.5331 0.062 Uiso 1 1 calc R . . . .
C14 C 0.7580(4) 0.4230(3) 0.95237(19) 0.0497(8) Uani 1 1 d . . . . .
H14 H 0.7975 0.3813 0.9818 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3164(4) 0.2330(3) 0.8668(2) 0.0477(8) Uani 1 1 d . . . . .
H12 H 0.3652 0.3076 0.8916 0.057 Uiso 1 1 calc R . . . .
C6 C 0.6301(4) 0.1458(3) 0.9698(2) 0.0491(8) Uani 1 1 d . . . . .
H6 H 0.5395 0.1556 0.9722 0.059 Uiso 1 1 calc R . . . .
C23 C 0.5740(5) 0.4890(3) 0.6153(2) 0.0486(8) Uani 1 1 d . . . . .
H23 H 0.6431 0.4914 0.5884 0.058 Uiso 1 1 calc R . . . .
C2 C 0.8215(4) 0.1574(3) 0.9095(2) 0.0503(8) Uani 1 1 d . . . . .
H2 H 0.8596 0.1733 0.8704 0.060 Uiso 1 1 calc R . . . .
C36 C 0.9872(4) 0.3889(3) 0.7779(2) 0.0535(9) Uani 1 1 d . . . . .
H36 H 0.9647 0.3127 0.7635 0.064 Uiso 1 1 calc R . . . .
C17 C 0.6358(5) 0.5489(3) 0.8681(2) 0.0561(9) Uani 1 1 d . . . . .
H17 H 0.5925 0.5909 0.8405 0.067 Uiso 1 1 calc R . . . .
C8 C 0.3175(4) 0.0565(3) 0.8014(2) 0.0496(8) Uani 1 1 d . . . . .
H8 H 0.3677 0.0124 0.7811 0.060 Uiso 1 1 calc R . . . .
C20 C 0.3683(5) 0.4843(3) 0.6954(2) 0.0529(9) Uani 1 1 d . . . . .
H20 H 0.2987 0.4822 0.7220 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7086(5) 0.1062(4) 1.0248(2) 0.0600(10) Uani 1 1 d . . . . .
H5 H 0.6694 0.0880 1.0631 0.072 Uiso 1 1 calc R . . . .
C22 C 0.4697(5) 0.5435(3) 0.5999(2) 0.0593(10) Uani 1 1 d . . . . .
H22 H 0.4697 0.5826 0.5632 0.071 Uiso 1 1 calc R . . . .
C29 C 0.6502(6) 0.2250(4) 0.4582(2) 0.0654(11) Uani 1 1 d . . . . .
H29 H 0.5727 0.1765 0.4152 0.079 Uiso 1 1 calc R . . . .
C3 C 0.9015(5) 0.1204(4) 0.9658(3) 0.0620(10) Uani 1 1 d . . . . .
H3 H 0.9942 0.1134 0.9651 0.074 Uiso 1 1 calc R . . . .
C4 C 0.8442(5) 0.0940(4) 1.0229(2) 0.0593(10) Uani 1 1 d . . . . .
H4 H 0.8973 0.0681 1.0599 0.071 Uiso 1 1 calc R . . . .
C32 C 0.9110(5) 0.5490(3) 0.7772(3) 0.0585(9) Uani 1 1 d . . . . .
H32 H 0.8378 0.5812 0.7616 0.070 Uiso 1 1 calc R . . . .
C21 C 0.3663(5) 0.5396(4) 0.6388(2) 0.0619(11) Uani 1 1 d . . . . .
H21 H 0.2943 0.5743 0.6272 0.074 Uiso 1 1 calc R . . . .
C9 C 0.1688(5) 0.0104(3) 0.7961(3) 0.0606(10) Uani 1 1 d . . . . .
H9 H 0.1201 -0.0648 0.7737 0.073 Uiso 1 1 calc R . . . .
C10 C 0.0926(4) 0.0765(4) 0.8242(3) 0.0626(11) Uani 1 1 d . . . . .
H10 H -0.0087 0.0462 0.8188 0.075 Uiso 1 1 calc R . . . .
C16 C 0.7479(6) 0.5991(3) 0.9375(2) 0.0710(13) Uani 1 1 d . . . . .
H16 H 0.7816 0.6756 0.9566 0.085 Uiso 1 1 calc R . . . .
C11 C 0.1654(5) 0.1851(4) 0.8594(3) 0.0636(11) Uani 1 1 d . . . . .
H11 H 0.1138 0.2286 0.8790 0.076 Uiso 1 1 calc R . . . .
C15 C 0.8108(6) 0.5367(3) 0.9792(2) 0.0673(12) Uani 1 1 d . . . . .
H15 H 0.8888 0.5713 1.0252 0.081 Uiso 1 1 calc R . . . .
C28 C 0.7878(7) 0.2747(4) 0.4516(3) 0.0714(13) Uani 1 1 d . . . . .
H28 H 0.8041 0.2589 0.4042 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8785(5) 0.3716(4) 0.5856(3) 0.0651(11) Uani 1 1 d . . . . .
H26 H 0.9559 0.4216 0.6279 0.078 Uiso 1 1 calc R . . . .
C35 C 1.1298(5) 0.4555(4) 0.8249(3) 0.0663(12) Uani 1 1 d . . . . .
H35 H 1.2035 0.4239 0.8410 0.080 Uiso 1 1 calc R . . . .
C34 C 1.1631(5) 0.5688(5) 0.8481(3) 0.0732(13) Uani 1 1 d . . . . .
H34 H 1.2595 0.6134 0.8791 0.088 Uiso 1 1 calc R . . . .
C27 C 0.9010(6) 0.3472(5) 0.5143(3) 0.0776(14) Uani 1 1 d . . . . .
H27 H 0.9940 0.3806 0.5094 0.093 Uiso 1 1 calc R . . . .
C33 C 1.0547(6) 0.6149(4) 0.8255(3) 0.0782(14) Uani 1 1 d . . . . .
H33 H 1.0764 0.6909 0.8425 0.094 Uiso 1 1 calc R . . . .
C42 C 0.1344(11) 0.1931(6) 0.3935(5) 0.130(3) Uani 1 1 d . . . . .
H42A H 0.0524 0.1391 0.4003 0.157 Uiso 1 1 calc R . . . .
H42B H 0.1892 0.1538 0.3682 0.157 Uiso 1 1 calc R . . . .
Cl3 Cl 0.4391(4) 0.7936(2) 0.7976(3) 0.1927(16) Uani 1 1 d . . . . .
Cl4 Cl 0.7611(3) 0.8178(2) 0.8253(3) 0.1951(16) Uani 1 1 d . . . . .
C43 C 0.6088(12) 0.8554(11) 0.7938(10) 0.212(7) Uani 1 1 d . . . . .
H43A H 0.6355 0.9325 0.8211 0.255 Uiso 1 1 calc R . . . .
H43B H 0.5966 0.8525 0.7402 0.255 Uiso 1 1 calc R . . . .


_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
Br1 Cu1 2.4551(5) . ?
Cu1 P1 2.2734(8) . ?
Cu1 P2 2.2837(8) . ?
Cu1 N1 2.123(3) . ?
P1 C13 1.829(3) . ?
P1 C1 1.830(3) . ?
P1 C7 1.816(3) . ?
P2 C25 1.830(3) . ?
P2 C24 1.834(3) . ?
P2 C31 1.822(3) . ?
Cl2 C42 1.703(9) . ?
Cl1 C42 1.773(8) . ?
O1 C18 1.391(4) . ?
O1 C19 1.394(4) . ?
N1 C41 1.340(4) . ?
N1 C37 1.335(4) . ?
C13 C18 1.388(4) . ?
C13 C14 1.400(4) . ?
C39 C39 1.491(5) 2_556 ?
C39 C38 1.384(5) . ?
C39 C40 1.391(4) . ?
C1 C6 1.386(5) . ?
C1 C2 1.388(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.392(5) . ?
C41 C40 1.382(4) . ?
C18 C17 1.386(5) . ?
C25 C30 1.392(5) . ?
C25 C26 1.389(5) . ?
C38 C37 1.382(4) . ?
C19 C24 1.398(5) . ?
C19 C20 1.379(5) . ?
C24 C23 1.401(4) . ?
C31 C36 1.392(5) . ?
C31 C32 1.382(5) . ?
C30 C29 1.381(6) . ?
C14 C15 1.381(6) . ?
C12 C11 1.394(5) . ?
C6 C5 1.387(5) . ?
C23 C22 1.386(6) . ?
C2 C3 1.390(5) . ?
C36 C35 1.384(6) . ?
C17 C16 1.375(6) . ?
C8 C9 1.380(5) . ?
C20 C21 1.391(5) . ?
C5 C4 1.373(6) . ?
C22 C21 1.373(6) . ?
C29 C28 1.372(8) . ?
C3 C4 1.378(6) . ?
C32 C33 1.395(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.352(7) . ?
C16 C15 1.382(7) . ?
C28 C27 1.365(8) . ?
C26 C27 1.392(6) . ?
C35 C34 1.383(8) . ?
C34 C33 1.361(8) . ?
Cl3 C43 1.660(10) . ?
Cl4 C43 1.680(11) . ?

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
P1 Cu1 Br1 115.74(3) . . ?
P1 Cu1 P2 111.45(3) . . ?
P2 Cu1 Br1 109.24(3) . . ?
N1 Cu1 Br1 104.46(8) . . ?
N1 Cu1 P1 109.42(8) . . ?
N1 Cu1 P2 105.86(7) . . ?
C13 P1 Cu1 111.26(10) . . ?
C13 P1 C1 102.76(14) . . ?
C1 P1 Cu1 124.63(11) . . ?
C7 P1 Cu1 110.03(10) . . ?
C7 P1 C13 105.24(14) . . ?
C7 P1 C1 101.02(14) . . ?
C25 P2 Cu1 114.60(11) . . ?
C25 P2 C24 101.87(15) . . ?
C24 P2 Cu1 114.51(11) . . ?
C31 P2 Cu1 116.70(11) . . ?
C31 P2 C25 102.26(16) . . ?
C31 P2 C24 105.09(15) . . ?
C18 O1 C19 116.4(2) . . ?
C41 N1 Cu1 124.0(2) . . ?
C37 N1 Cu1 120.0(2) . . ?
C37 N1 C41 116.0(3) . . ?
C18 C13 P1 118.4(2) . . ?
C18 C13 C14 117.7(3) . . ?
C14 C13 P1 123.5(3) . . ?
C38 C39 C39 122.2(4) . 2_556 ?
C38 C39 C40 116.5(3) . . ?
C40 C39 C39 121.4(4) . 2_556 ?
C6 C1 P1 122.9(2) . . ?
C6 C1 C2 118.8(3) . . ?
C2 C1 P1 118.3(2) . . ?
C12 C7 P1 124.4(2) . . ?
C12 C7 C8 118.8(3) . . ?
C8 C7 P1 116.7(3) . . ?
N1 C41 C40 123.7(3) . . ?
C13 C18 O1 116.4(3) . . ?
C17 C18 O1 121.8(3) . . ?
C17 C18 C13 121.8(3) . . ?
C30 C25 P2 117.3(3) . . ?
C26 C25 P2 124.3(3) . . ?
C26 C25 C30 118.4(4) . . ?
C37 C38 C39 119.9(3) . . ?
C41 C40 C39 119.8(3) . . ?
O1 C19 C24 119.9(3) . . ?
C20 C19 O1 118.0(3) . . ?
C20 C19 C24 122.0(3) . . ?
N1 C37 C38 124.0(3) . . ?
C19 C24 P2 120.2(2) . . ?
C19 C24 C23 117.1(3) . . ?
C23 C24 P2 122.5(3) . . ?
C36 C31 P2 117.2(3) . . ?
C32 C31 P2 123.7(3) . . ?
C32 C31 C36 119.1(3) . . ?
C29 C30 C25 121.0(4) . . ?
C15 C14 C13 120.7(3) . . ?
C7 C12 C11 119.5(4) . . ?
C1 C6 C5 120.8(3) . . ?
C22 C23 C24 121.3(4) . . ?
C1 C2 C3 120.2(3) . . ?
C35 C36 C31 120.1(4) . . ?
C16 C17 C18 119.1(4) . . ?
C9 C8 C7 120.7(4) . . ?
C19 C20 C21 119.1(4) . . ?
C4 C5 C6 120.0(4) . . ?
C21 C22 C23 119.8(3) . . ?
C28 C29 C30 119.9(4) . . ?
C4 C3 C2 120.4(4) . . ?
C5 C4 C3 119.9(3) . . ?
C31 C32 C33 120.1(4) . . ?
C22 C21 C20 120.5(4) . . ?
C8 C9 C10 119.8(4) . . ?
C11 C10 C9 119.9(3) . . ?
C17 C16 C15 120.5(4) . . ?
C10 C11 C12 121.2(4) . . ?
C14 C15 C16 120.0(4) . . ?
C27 C28 C29 120.2(4) . . ?
C25 C26 C27 120.0(4) . . ?
C34 C35 C36 120.2(4) . . ?
C33 C34 C35 119.9(4) . . ?
C28 C27 C26 120.7(5) . . ?
C34 C33 C32 120.5(5) . . ?
Cl2 C42 Cl1 110.7(4) . . ?
Cl3 C43 Cl4 124.4(6) . . ?

_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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.553
####################################################################### 
# 
# 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_lzx-148
_database_code_depnum_ccdc_archive 'CCDC 2306706'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H36 Cl Cu N2 O P2, C H2 Cl2, C H4 O'
_chemical_formula_sum            'C48 H42 Cl3 Cu N2 O2 P2'
_chemical_formula_weight         910.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Cu Cl'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.52970(10)
_cell_length_b                   19.3980(2)
_cell_length_c                   15.05820(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.9420(10)
_cell_angle_gamma                90
_cell_volume                     4468.09(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14114
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.9550
_cell_measurement_theta_min      4.4010
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.401
_diffrn_reflns_theta_min         4.411
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  88.00   0.50    1.00    --    0.00  19.00 150.00  166
  2  ω    -66.00  12.00   0.50    1.00    --    0.00 -37.00   0.00  156
  3  ω     35.00  61.00   0.50    1.00    --    0.00  19.00  90.00   52
  4  ω     -5.00  31.00   0.50    1.00    --    0.00  19.00 -60.00   72
  5  ω    -14.00  19.00   0.50    1.00    --    0.00  37.00  60.00   66
  6  ω     90.00 182.00   0.50    4.00    --   94.00  77.00  90.00  184
  7  ω     75.00 111.00   0.50    4.00    --   94.00 -45.00 -30.00   72
  8  ω     11.00 105.00   0.50    4.00    --   94.00 -15.00 -60.00  188
  9  ω    149.00 183.00   0.50    4.00    --   94.00  45.00-150.00   68
 10  ω     91.00 126.00   0.50    4.00    --   94.00  45.00-150.00   70
 11  ω     25.00 117.00   0.50    4.00    --   94.00 -77.00 -60.00  184
 12  ω     41.00 106.00   0.50    4.00    --   94.00 -30.00 -60.00  130
 13  ω     25.00  87.00   0.50    4.00    --   94.00 -15.00  90.00  124
 14  ω     81.00 107.00   0.50    4.00    --   94.00 -82.00 -90.00   52
 15  ω      5.00  45.00   0.50    4.00    --   94.00 -82.00 -90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0136935000
_diffrn_orient_matrix_UB_12      -0.0727216000
_diffrn_orient_matrix_UB_13      0.0411501000
_diffrn_orient_matrix_UB_21      0.0996409000
_diffrn_orient_matrix_UB_22      0.0083379000
_diffrn_orient_matrix_UB_23      0.0073815000
_diffrn_orient_matrix_UB_31      0.0053266000
_diffrn_orient_matrix_UB_32      0.0308154000
_diffrn_orient_matrix_UB_33      0.0950734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                7585
_reflns_number_total             8854
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8854
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.065
_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)+(0.1306P)²+2.6053P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2040
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C48
 1.43 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C32(H32), C2(H2), C21(H21), C23(H23), C22(H22), C36(H36),
 C11(H11), C20(H20), C15(H15), C37(H37), C30(H30), C6(H6), C38(H38), C16(H16),
 C26(H26), C17(H17), C40(H40), C33(H33), C8(H8), C10(H10), C35(H35), C43(H43),
 C3(H3), C41(H41), C34(H34), C5(H5), C9(H9), C28(H28), C27(H27), C45(H45),
 C42(H42), C29(H29), C4(H4), C46(H46)
3.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.28419(3) 0.56066(2) 0.31023(3) 0.04531(16) Uani 1 1 d . . . . .
P1 P 0.17086(5) 0.53867(4) 0.38344(5) 0.04051(19) Uani 1 1 d . . . . .
P2 P 0.23989(5) 0.61866(4) 0.18038(5) 0.0449(2) Uani 1 1 d . . . . .
Cl1 Cl 0.35462(6) 0.45534(5) 0.29967(6) 0.0668(3) Uani 1 1 d . . . . .
O1 O 0.13320(14) 0.68103(11) 0.30025(14) 0.0509(5) Uani 1 1 d . . . . .
Cl2 Cl 0.63195(18) 0.7576(2) 0.33658(19) 0.1973(13) Uani 1 1 d . . . . .
Cl3 Cl 0.80074(18) 0.81219(17) 0.4062(2) 0.2018(13) Uani 1 1 d . . . . .
N1 N 0.37893(17) 0.61588(14) 0.39588(18) 0.0508(6) Uani 1 1 d . . . . .
C7 C 0.0809(2) 0.49096(15) 0.31609(19) 0.0456(6) Uani 1 1 d . . . . .
C39 C 0.5119(2) 0.69277(18) 0.5014(2) 0.0535(7) Uani 1 1 d . . . . .
C13 C 0.11486(19) 0.61115(15) 0.4280(2) 0.0437(6) Uani 1 1 d . . . . .
C12 C -0.0066(2) 0.50358(17) 0.3182(2) 0.0517(7) Uani 1 1 d . . . . .
H12 H -0.0217 0.5373 0.3565 0.062 Uiso 1 1 calc R . . . .
C1 C 0.2016(2) 0.48550(16) 0.48473(19) 0.0465(6) Uani 1 1 d . . . . .
C31 C 0.2843(2) 0.70581(17) 0.1821(2) 0.0505(7) Uani 1 1 d . . . . .
C18 C 0.1033(2) 0.67330(16) 0.3820(2) 0.0481(6) Uani 1 1 d . . . . .
C25 C 0.2597(2) 0.5855(2) 0.0722(2) 0.0562(8) Uani 1 1 d . . . . .
C19 C 0.07869(19) 0.65570(16) 0.2236(2) 0.0478(7) Uani 1 1 d . . . . .
C24 C 0.12077(19) 0.62823(16) 0.1573(2) 0.0479(7) Uani 1 1 d . . . . .
C14 C 0.0851(2) 0.60721(17) 0.5106(2) 0.0516(7) Uani 1 1 d . . . . .
H14 H 0.0927 0.5665 0.5437 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2341(3) 0.7656(2) 0.1691(3) 0.0625(9) Uani 1 1 d . . . . .
H32 H 0.1735 0.7621 0.1570 0.075 Uiso 1 1 calc R . . . .
C2 C 0.2749(2) 0.5040(2) 0.5451(2) 0.0627(9) Uani 1 1 d . . . . .
H2 H 0.3084 0.5415 0.5331 0.075 Uiso 1 1 calc R . . . .
C21 C -0.0617(2) 0.6304(2) 0.1373(3) 0.0663(10) Uani 1 1 d . . . . .
H21 H -0.1223 0.6316 0.1302 0.080 Uiso 1 1 calc R . . . .
C23 C 0.0678(2) 0.60064(19) 0.0807(2) 0.0558(8) Uani 1 1 d . . . . .
H23 H 0.0937 0.5818 0.0350 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5837(2) 0.7347(2) 0.5538(2) 0.0625(9) Uani 1 1 d . . . . .
C22 C -0.0221(2) 0.6011(2) 0.0720(3) 0.0642(9) Uani 1 1 d . . . . .
H22 H -0.0561 0.5813 0.0215 0.077 Uiso 1 1 calc R . . . .
C36 C 0.3752(2) 0.7125(2) 0.2018(3) 0.0634(9) Uani 1 1 d . . . . .
H36 H 0.4102 0.6734 0.2118 0.076 Uiso 1 1 calc R . . . .
C11 C -0.0717(2) 0.4667(2) 0.2640(3) 0.0643(9) Uani 1 1 d . . . . .
H11 H -0.1302 0.4758 0.2659 0.077 Uiso 1 1 calc R . . . .
C20 C -0.0118(2) 0.65830(19) 0.2138(3) 0.0593(8) Uani 1 1 d . . . . .
H20 H -0.0385 0.6785 0.2581 0.071 Uiso 1 1 calc R . . . .
C15 C 0.0447(2) 0.6627(2) 0.5439(2) 0.0597(8) Uani 1 1 d . . . . .
H15 H 0.0240 0.6587 0.5980 0.072 Uiso 1 1 calc R . . . .
C37 C 0.3686(2) 0.6821(2) 0.4143(3) 0.0628(9) Uani 1 1 d . . . . .
H37 H 0.3154 0.7028 0.3912 0.075 Uiso 1 1 calc R . . . .
C30 C 0.2708(3) 0.6285(3) 0.0011(2) 0.0731(11) Uani 1 1 d . . . . .
H30 H 0.2709 0.6761 0.0087 0.088 Uiso 1 1 calc R . . . .
N2 N 0.7179(3) 0.8170(3) 0.6465(3) 0.0971(14) Uani 1 1 d . . . . .
C6 C 0.1536(3) 0.42805(19) 0.5025(3) 0.0641(9) Uani 1 1 d . . . . .
H6 H 0.1047 0.4145 0.4615 0.077 Uiso 1 1 calc R . . . .
C38 C 0.4316(3) 0.7215(2) 0.4652(3) 0.0665(9) Uani 1 1 d . . . . .
H38 H 0.4206 0.7676 0.4757 0.080 Uiso 1 1 calc R . . . .
C16 C 0.0353(2) 0.7236(2) 0.4971(3) 0.0665(10) Uani 1 1 d . . . . .
H16 H 0.0085 0.7610 0.5198 0.080 Uiso 1 1 calc R . . . .
C26 C 0.2581(3) 0.5150(2) 0.0588(3) 0.0739(11) Uani 1 1 d . . . . .
H26 H 0.2509 0.4857 0.1059 0.089 Uiso 1 1 calc R . . . .
C17 C 0.0653(3) 0.72956(18) 0.4165(3) 0.0625(9) Uani 1 1 d . . . . .
H17 H 0.0601 0.7712 0.3855 0.075 Uiso 1 1 calc R . . . .
C40 C 0.5223(3) 0.6243(2) 0.4846(3) 0.0748(12) Uani 1 1 d . . . . .
H40 H 0.5742 0.6021 0.5084 0.090 Uiso 1 1 calc R . . . .
C33 C 0.2725(3) 0.8300(2) 0.1740(3) 0.0749(11) Uani 1 1 d . . . . .
H33 H 0.2378 0.8694 0.1654 0.090 Uiso 1 1 calc R . . . .
C8 C 0.1029(3) 0.4404(2) 0.2592(3) 0.0705(11) Uani 1 1 d . . . . .
H8 H 0.1612 0.4313 0.2563 0.085 Uiso 1 1 calc R . . . .
C10 C -0.0494(3) 0.4165(2) 0.2071(3) 0.0783(12) Uani 1 1 d . . . . .
H10 H -0.0928 0.3920 0.1699 0.094 Uiso 1 1 calc R . . . .
C35 C 0.4137(3) 0.7778(3) 0.2067(3) 0.0748(11) Uani 1 1 d . . . . .
H35 H 0.4742 0.7818 0.2203 0.090 Uiso 1 1 calc R . . . .
C43 C 0.5696(3) 0.8009(2) 0.5837(3) 0.0789(12) Uani 1 1 d . . . . .
H43 H 0.5138 0.8200 0.5724 0.095 Uiso 1 1 calc R . . . .
C3 C 0.2986(3) 0.4663(3) 0.6242(3) 0.0810(12) Uani 1 1 d . . . . .
H3 H 0.3475 0.4792 0.6656 0.097 Uiso 1 1 calc R . . . .
C41 C 0.4551(2) 0.5877(2) 0.4317(3) 0.0704(11) Uani 1 1 d . . . . .
H41 H 0.4639 0.5413 0.4209 0.085 Uiso 1 1 calc R . . . .
C34 C 0.3631(3) 0.8360(2) 0.1917(3) 0.0772(11) Uani 1 1 d . . . . .
H34 H 0.3893 0.8792 0.1933 0.093 Uiso 1 1 calc R . . . .
C5 C 0.1786(4) 0.3913(2) 0.5811(3) 0.0835(13) Uani 1 1 d . . . . .
H5 H 0.1461 0.3531 0.5930 0.100 Uiso 1 1 calc R . . . .
C9 C 0.0359(3) 0.4033(3) 0.2059(3) 0.0872(14) Uani 1 1 d . . . . .
H9 H 0.0504 0.3685 0.1686 0.105 Uiso 1 1 calc R . . . .
C28 C 0.2794(3) 0.5306(4) -0.0929(3) 0.0997(19) Uani 1 1 d . . . . .
H28 H 0.2864 0.5121 -0.1483 0.120 Uiso 1 1 calc R . . . .
C27 C 0.2671(3) 0.4876(3) -0.0239(4) 0.0945(16) Uani 1 1 d . . . . .
H27 H 0.2649 0.4401 -0.0326 0.113 Uiso 1 1 calc R . . . .
C45 C 0.6676(3) 0.7102(3) 0.5747(3) 0.0808(12) Uani 1 1 d . . . . .
H45 H 0.6811 0.6655 0.5596 0.097 Uiso 1 1 calc R . . . .
C42 C 0.6380(4) 0.8380(3) 0.6300(3) 0.0910(14) Uani 1 1 d . . . . .
H42 H 0.6260 0.8814 0.6511 0.109 Uiso 1 1 calc R . . . .
C29 C 0.2815(3) 0.6008(4) -0.0808(3) 0.0949(17) Uani 1 1 d . . . . .
H29 H 0.2901 0.6296 -0.1278 0.114 Uiso 1 1 calc R . . . .
C4 C 0.2503(4) 0.4101(3) 0.6414(3) 0.0838(13) Uani 1 1 d . . . . .
H4 H 0.2665 0.3850 0.6942 0.101 Uiso 1 1 calc R . . . .
C46 C 0.7319(3) 0.7537(4) 0.6188(4) 0.1005(17) Uani 1 1 d . . . . .
H46 H 0.7890 0.7373 0.6298 0.121 Uiso 1 1 calc R . . . .
C47 C 0.6943(12) 0.8207(5) 0.3550(9) 0.314(12) Uani 1 1 d . . . . .
H47A H 0.6671 0.8529 0.3910 0.377 Uiso 1 1 calc R . . . .
H47B H 0.6948 0.8428 0.2973 0.377 Uiso 1 1 calc R . . . .
O2 O 0.5124(4) 0.9922(6) 0.7092(5) 0.224(4) Uani 1 1 d D . . . .
H2A H 0.4723 1.0016 0.7362 0.337 Uiso 1 1 calc GR . . . .
C48 C 0.4946(5) 1.0182(8) 0.6249(6) 0.209(6) Uani 1 1 d D . . . .
H48A H 0.5372 1.0019 0.5907 0.314 Uiso 1 1 calc GR . . . .
H48B H 0.4965 1.0676 0.6276 0.314 Uiso 1 1 calc GR . . . .
H48C H 0.4374 1.0036 0.5964 0.314 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2728(8) . ?
Cu1 P2 2.2578(8) . ?
Cu1 Cl1 2.3358(9) . ?
Cu1 N1 2.078(3) . ?
P1 C7 1.830(3) . ?
P1 C13 1.840(3) . ?
P1 C1 1.835(3) . ?
P2 C31 1.825(3) . ?
P2 C25 1.827(3) . ?
P2 C24 1.832(3) . ?
O1 C18 1.397(4) . ?
O1 C19 1.397(4) . ?
Cl2 C47 1.556(11) . ?
Cl3 C47 1.707(15) . ?
N1 C37 1.329(4) . ?
N1 C41 1.329(4) . ?
C7 C12 1.386(4) . ?
C7 C8 1.383(5) . ?
C39 C44 1.492(5) . ?
C39 C38 1.388(5) . ?
C39 C40 1.367(5) . ?
C13 C18 1.386(4) . ?
C13 C14 1.402(4) . ?
C12 C11 1.384(5) . ?
C1 C2 1.376(5) . ?
C1 C6 1.392(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.398(5) . ?
C18 C17 1.384(5) . ?
C25 C30 1.392(5) . ?
C25 C26 1.381(6) . ?
C19 C24 1.391(5) . ?
C19 C20 1.388(4) . ?
C24 C23 1.402(4) . ?
C14 C15 1.383(5) . ?
C32 C33 1.381(5) . ?
C2 C3 1.392(5) . ?
C21 C22 1.371(6) . ?
C21 C20 1.382(6) . ?
C23 C22 1.380(5) . ?
C44 C43 1.390(6) . ?
C44 C45 1.372(6) . ?
C36 C35 1.397(6) . ?
C11 C10 1.380(6) . ?
C15 C16 1.371(6) . ?
C37 C38 1.368(5) . ?
C30 C29 1.382(6) . ?
N2 C42 1.289(7) . ?
N2 C46 1.326(8) . ?
C6 C5 1.379(5) . ?
C16 C17 1.378(6) . ?
C26 C27 1.383(6) . ?
C40 C41 1.393(5) . ?
C33 C34 1.392(6) . ?
C8 C9 1.399(5) . ?
C10 C9 1.353(6) . ?
C35 C34 1.372(7) . ?
C43 C42 1.370(6) . ?
C3 C4 1.373(7) . ?
C5 C4 1.358(7) . ?
C28 C27 1.372(9) . ?
C28 C29 1.373(9) . ?
C45 C46 1.385(6) . ?
O2 C48 1.350(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cl1 106.24(4) . . ?
P2 Cu1 P1 111.58(3) . . ?
P2 Cu1 Cl1 116.95(4) . . ?
N1 Cu1 P1 108.68(8) . . ?
N1 Cu1 P2 110.97(8) . . ?
N1 Cu1 Cl1 101.74(8) . . ?
C7 P1 Cu1 114.04(10) . . ?
C7 P1 C13 102.99(13) . . ?
C7 P1 C1 103.92(14) . . ?
C13 P1 Cu1 119.19(10) . . ?
C1 P1 Cu1 113.38(10) . . ?
C1 P1 C13 101.42(13) . . ?
C31 P2 Cu1 113.05(10) . . ?
C31 P2 C25 102.57(16) . . ?
C31 P2 C24 106.02(14) . . ?
C25 P2 Cu1 121.57(12) . . ?
C25 P2 C24 100.75(15) . . ?
C24 P2 Cu1 111.21(10) . . ?
C18 O1 C19 116.4(2) . . ?
C37 N1 Cu1 122.0(2) . . ?
C37 N1 C41 116.3(3) . . ?
C41 N1 Cu1 121.7(2) . . ?
C12 C7 P1 123.8(2) . . ?
C8 C7 P1 117.1(3) . . ?
C8 C7 C12 119.2(3) . . ?
C38 C39 C44 121.8(3) . . ?
C40 C39 C44 121.8(3) . . ?
C40 C39 C38 116.4(3) . . ?
C18 C13 P1 120.7(2) . . ?
C18 C13 C14 117.1(3) . . ?
C14 C13 P1 122.1(2) . . ?
C11 C12 C7 121.0(3) . . ?
C2 C1 P1 118.0(3) . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 P1 122.6(3) . . ?
C32 C31 P2 124.7(3) . . ?
C32 C31 C36 118.3(3) . . ?
C36 C31 P2 117.0(3) . . ?
C13 C18 O1 120.0(3) . . ?
C17 C18 O1 118.3(3) . . ?
C17 C18 C13 121.7(3) . . ?
C30 C25 P2 122.4(3) . . ?
C26 C25 P2 118.5(3) . . ?
C26 C25 C30 118.9(4) . . ?
C24 C19 O1 115.8(3) . . ?
C20 C19 O1 122.2(3) . . ?
C20 C19 C24 122.0(3) . . ?
C19 C24 P2 119.1(2) . . ?
C19 C24 C23 117.1(3) . . ?
C23 C24 P2 123.2(3) . . ?
C15 C14 C13 121.3(3) . . ?
C33 C32 C31 121.4(4) . . ?
C1 C2 C3 119.7(4) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C23 C24 121.1(4) . . ?
C43 C44 C39 122.0(4) . . ?
C45 C44 C39 121.7(4) . . ?
C45 C44 C43 116.3(4) . . ?
C21 C22 C23 120.4(3) . . ?
C35 C36 C31 120.2(4) . . ?
C10 C11 C12 119.6(4) . . ?
C21 C20 C19 119.0(4) . . ?
C16 C15 C14 120.0(3) . . ?
N1 C37 C38 123.8(3) . . ?
C29 C30 C25 120.2(5) . . ?
C42 N2 C46 115.9(4) . . ?
C5 C6 C1 119.9(4) . . ?
C37 C38 C39 120.2(4) . . ?
C15 C16 C17 120.2(3) . . ?
C25 C26 C27 120.7(5) . . ?
C16 C17 C18 119.7(3) . . ?
C39 C40 C41 120.0(4) . . ?
C32 C33 C34 119.8(4) . . ?
C7 C8 C9 118.8(4) . . ?
C9 C10 C11 119.6(4) . . ?
C34 C35 C36 120.7(4) . . ?
C42 C43 C44 119.9(5) . . ?
C4 C3 C2 120.4(4) . . ?
N1 C41 C40 123.3(4) . . ?
C35 C34 C33 119.7(4) . . ?
C4 C5 C6 120.7(4) . . ?
C10 C9 C8 121.8(4) . . ?
C27 C28 C29 120.3(4) . . ?
C28 C27 C26 119.8(5) . . ?
C44 C45 C46 118.4(5) . . ?
N2 C42 C43 124.6(5) . . ?
C28 C29 C30 120.1(5) . . ?
C5 C4 C3 119.9(4) . . ?
N2 C46 C45 124.8(5) . . ?
Cl2 C47 Cl3 121.9(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 1.684
_oxdiff_exptl_absorpt_empirical_full_min 0.604
