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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20180321-5
_database_code_depnum_ccdc_archive 'CCDC 2051659'
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 B Cu N4 P2 S, C H2 Cl2'
_chemical_formula_sum            'C35 H32 B Cl2 Cu N4 P2 S'
_chemical_formula_weight         747.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 P4 B1 Cu1'
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'
B B 0.0090 0.0039 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.4427(2)
_cell_length_b                   38.5575(6)
_cell_length_c                   9.5037(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.951(2)
_cell_angle_gamma                90
_cell_volume                     3447.26(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      73.4750
_cell_measurement_theta_min      5.8010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53870
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13817
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.653
_diffrn_reflns_theta_min         4.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -22.00   0.50    2.00    --    0.00 -19.00 120.00   52
  2  ω    -89.00 -21.00   0.50    2.00    --    0.00 -19.00 -90.00  136
  3  ω     31.00  88.00   0.50    2.00    --    0.00  57.00 150.00  114
  4  ω     78.00 184.00   0.50    8.00    --   94.60  30.00 -30.00  212
  5  ω      6.00  71.00   0.50    8.00    --   94.60 -45.00  30.00  130
  6  ω     65.00 153.00   0.50    8.00    --   94.60  77.00  90.00  176
  7  ω     10.00  76.00   0.50    8.00    --   94.60 -45.00  60.00  132
  8  ω    104.00 175.00   0.50    8.00    --   94.60  30.00  60.00  142
;
_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      0.1487556000
_diffrn_orient_matrix_UB_12      0.0034439000
_diffrn_orient_matrix_UB_13      0.0790978000
_diffrn_orient_matrix_UB_21      -0.0487729000
_diffrn_orient_matrix_UB_22      -0.0222701000
_diffrn_orient_matrix_UB_23      0.1215485000
_diffrn_orient_matrix_UB_31      0.0484209000
_diffrn_orient_matrix_UB_32      -0.0329971000
_diffrn_orient_matrix_UB_33      -0.0735069000
_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                5811
_reflns_number_total             6349
_reflns_odcompleteness_completeness 94.91
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.117
_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)+(0.1365P)²+8.1195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B1-H1B
 1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C1(H1), C16(H16), C12(H12), C34(H34), C28(H28), C10(H10),
 C14(H14), C31(H31), C13(H13), C29(H29), C15(H15), C7(H7), C8(H8), C18(H18),
 C32(H32), C9(H9), C22(H22), C33(H33), C30(H30), C27(H27), C21(H21), C20(H20),
 C19(H19), C24(H24), C26(H26), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61704(6) 0.38765(2) 0.16160(6) 0.0244(2) Uani 1 1 d . . . . .
P1 P 0.55685(10) 0.43548(2) 0.27527(10) 0.0217(2) Uani 1 1 d . . . . .
P2 P 0.69880(10) 0.36084(2) 0.36863(10) 0.0232(2) Uani 1 1 d . . . . .
S1 S 0.53357(12) 0.41484(3) 0.72222(11) 0.0363(3) Uani 1 1 d . . . . .
N1 N 0.7718(3) 0.38718(8) 0.0253(4) 0.0251(7) Uani 1 1 d . . . . .
N4 N 0.7957(3) 0.35674(8) -0.0401(3) 0.0251(7) Uani 1 1 d . . . . .
N2 N 0.4813(3) 0.35969(8) 0.0305(4) 0.0264(7) Uani 1 1 d . . . . .
N3 N 0.5405(3) 0.33581(8) -0.0545(4) 0.0263(7) Uani 1 1 d . . . . .
Cl1 Cl 0.0326(5) 0.23483(10) 0.2389(6) 0.1814(16) Uani 1 1 d . U . . .
C4 C 0.6218(4) 0.38239(10) 0.6449(4) 0.0267(8) Uani 1 1 d . . . . .
H4 H 0.6581 0.3627 0.6916 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6325(4) 0.38936(9) 0.5014(4) 0.0235(8) Uani 1 1 d . . . . .
C5 C 0.3747(4) 0.45220(10) 0.2524(4) 0.0249(8) Uani 1 1 d . . . . .
C6 C 0.3360(4) 0.48669(10) 0.2297(4) 0.0276(8) Uani 1 1 d . . . . .
H6 H 0.4057 0.5037 0.2265 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6671(4) 0.47464(9) 0.2788(4) 0.0231(7) Uani 1 1 d . . . . .
C1 C 0.5066(4) 0.43790(10) 0.5700(4) 0.0261(8) Uani 1 1 d . . . . .
H1 H 0.4582 0.4589 0.5619 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6745(4) 0.49312(11) 0.1533(4) 0.0294(8) Uani 1 1 d . . . . .
H16 H 0.6268 0.4849 0.0703 0.035 Uiso 1 1 calc R . . . .
C23 C 0.8913(4) 0.35866(10) 0.4115(4) 0.0272(8) Uani 1 1 d . . . . .
C17 C 0.6353(4) 0.31868(10) 0.4232(4) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.7456(4) 0.48645(10) 0.4009(4) 0.0272(8) Uani 1 1 d . . . . .
H12 H 0.7445 0.4740 0.4845 0.033 Uiso 1 1 calc R . . . .
Cl2 Cl 0.1290(5) 0.27904(14) 0.0228(6) 0.1971(19) Uani 1 1 d . U . . .
C2 C 0.5660(4) 0.42142(9) 0.4593(4) 0.0224(7) Uani 1 1 d . . . . .
C34 C 0.4399(5) 0.32339(11) -0.1495(5) 0.0334(9) Uani 1 1 d . . . . .
H34 H 0.4541 0.3069 -0.2183 0.040 Uiso 1 1 calc R . . . .
C28 C 0.9653(4) 0.37638(12) 0.5233(5) 0.0323(9) Uani 1 1 d . . . . .
H28 H 0.9161 0.3904 0.5820 0.039 Uiso 1 1 calc R . . . .
C10 C 0.2685(4) 0.42724(11) 0.2577(5) 0.0319(9) Uani 1 1 d . . . . .
H10 H 0.2933 0.4041 0.2725 0.038 Uiso 1 1 calc R . . . .
C14 C 0.8278(5) 0.53528(11) 0.2738(5) 0.0382(10) Uani 1 1 d . . . . .
H14 H 0.8803 0.5557 0.2725 0.046 Uiso 1 1 calc R . . . .
C31 C 0.9138(4) 0.35956(12) -0.1100(5) 0.0344(9) Uani 1 1 d . . . . .
H31 H 0.9521 0.3422 -0.1631 0.041 Uiso 1 1 calc R . . . .
C13 C 0.8252(5) 0.51670(12) 0.3979(5) 0.0343(9) Uani 1 1 d . . . . .
H13 H 0.8768 0.5245 0.4796 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8749(5) 0.40880(11) -0.0045(5) 0.0335(9) Uani 1 1 d . . . . .
H29 H 0.8836 0.4316 0.0268 0.040 Uiso 1 1 calc R . . . .
C15 C 0.7521(5) 0.52359(11) 0.1508(5) 0.0351(9) Uani 1 1 d . . . . .
H15 H 0.7535 0.5362 0.0674 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1925(5) 0.49581(12) 0.2118(5) 0.0342(9) Uani 1 1 d . . . . .
H7 H 0.1671 0.5189 0.1957 0.041 Uiso 1 1 calc R . . . .
C8 C 0.0881(4) 0.47102(13) 0.2177(5) 0.0370(10) Uani 1 1 d . . . . .
H8 H -0.0073 0.4773 0.2060 0.044 Uiso 1 1 calc R . . . .
C18 C 0.5124(4) 0.30565(11) 0.3528(5) 0.0337(9) Uani 1 1 d . . . . .
H18 H 0.4696 0.3175 0.2750 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3431(4) 0.36141(12) -0.0155(5) 0.0359(10) Uani 1 1 d . . . . .
H32 H 0.2771 0.3756 0.0232 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1262(4) 0.43663(13) 0.2411(5) 0.0354(10) Uani 1 1 d . . . . .
H9 H 0.0562 0.4198 0.2458 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6989(5) 0.30033(11) 0.5385(5) 0.0380(10) Uani 1 1 d . . . . .
H22 H 0.7825 0.3086 0.5858 0.046 Uiso 1 1 calc R . . . .
C33 C 0.3119(5) 0.33907(13) -0.1287(6) 0.0415(11) Uani 1 1 d . . . . .
H33 H 0.2243 0.3355 -0.1792 0.050 Uiso 1 1 calc R . . . .
C30 C 0.9678(5) 0.39253(13) -0.0892(5) 0.0395(10) Uani 1 1 d . . . . .
H30 H 1.0486 0.4018 -0.1240 0.047 Uiso 1 1 calc R . . . .
C27 C 1.1119(5) 0.37309(13) 0.5472(5) 0.0401(10) Uani 1 1 d . . . . .
H27 H 1.1599 0.3851 0.6216 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6379(6) 0.26956(12) 0.5838(6) 0.0451(12) Uani 1 1 d . . . . .
H21 H 0.6804 0.2576 0.6613 0.054 Uiso 1 1 calc R . . . .
C20 C 0.5149(6) 0.25708(11) 0.5129(6) 0.0435(11) Uani 1 1 d . . . . .
H20 H 0.4741 0.2367 0.5427 0.052 Uiso 1 1 calc R . . . .
C19 C 0.4519(5) 0.27486(12) 0.3975(6) 0.0423(11) Uani 1 1 d . . . . .
H19 H 0.3691 0.2663 0.3496 0.051 Uiso 1 1 calc R . . . .
C24 C 0.9702(5) 0.33897(13) 0.3210(6) 0.0430(11) Uani 1 1 d . . . . .
H24 H 0.9244 0.3282 0.2422 0.052 Uiso 1 1 calc R . . . .
C26 C 1.1861(5) 0.35251(14) 0.4633(6) 0.0433(11) Uani 1 1 d . . . . .
H26 H 1.2837 0.3498 0.4826 0.052 Uiso 1 1 calc R . . . .
C25 C 1.1155(5) 0.33567(15) 0.3490(6) 0.0521(14) Uani 1 1 d . . . . .
H25 H 1.1666 0.3220 0.2905 0.063 Uiso 1 1 calc R . . . .
B1 B 0.6989(5) 0.32458(11) -0.0257(5) 0.0284(9) Uani 1 1 d D . . . .
C35 C 0.0234(18) 0.2496(4) 0.0609(17) 0.156(5) Uani 1 1 d . U . . .
H35A H 0.0385 0.2298 0.0012 0.187 Uiso 1 1 calc R . . . .
H35B H -0.0725 0.2579 0.0359 0.187 Uiso 1 1 calc R . . . .
H1A H 0.714(5) 0.3145(13) 0.084(5) 0.034(13) Uiso 1 1 d . . . . .
H1B H 0.714(6) 0.3105(12) -0.110(4) 0.045(14) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2355(10) . ?
Cu1 P2 2.2964(11) . ?
Cu1 N1 2.035(3) . ?
Cu1 N2 2.020(3) . ?
P1 C5 1.832(4) . ?
P1 C11 1.833(4) . ?
P1 C2 1.826(4) . ?
P2 C3 1.825(4) . ?
P2 C23 1.830(4) . ?
P2 C17 1.823(4) . ?
S1 C4 1.705(4) . ?
S1 C1 1.698(4) . ?
N1 N4 1.356(5) . ?
N1 C29 1.331(5) . ?
N4 C31 1.351(5) . ?
N4 B1 1.554(5) . ?
N2 N3 1.375(5) . ?
N2 C32 1.342(5) . ?
N3 C34 1.342(5) . ?
N3 B1 1.558(6) . ?
Cl1 C35 1.780(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.402(6) . ?
C3 C2 1.428(5) . ?
C5 C6 1.391(5) . ?
C5 C10 1.394(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(6) . ?
C11 C16 1.396(5) . ?
C11 C12 1.398(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(6) . ?
C23 C28 1.399(6) . ?
C23 C24 1.408(6) . ?
C17 C18 1.383(6) . ?
C17 C22 1.396(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(6) . ?
Cl2 C35 1.572(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.389(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.388(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(7) . ?
C14 C15 1.392(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.378(7) . ?
C13 H13 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.390(7) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.377(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(7) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.402(6) . ?
C33 H33 0.9300 . ?
C30 H30 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.362(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(8) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.381(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.386(8) . ?
C25 H25 0.9300 . ?
B1 H1A 1.11(5) . ?
B1 H1B 0.989(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

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 P2 92.18(4) . . ?
N1 Cu1 P1 122.79(9) . . ?
N1 Cu1 P2 109.55(10) . . ?
N2 Cu1 P1 124.34(10) . . ?
N2 Cu1 P2 115.89(10) . . ?
N2 Cu1 N1 93.14(13) . . ?
C5 P1 Cu1 120.54(13) . . ?
C5 P1 C11 103.78(17) . . ?
C11 P1 Cu1 121.38(12) . . ?
C2 P1 Cu1 103.00(12) . . ?
C2 P1 C5 100.65(17) . . ?
C2 P1 C11 104.31(18) . . ?
C3 P2 Cu1 102.19(13) . . ?
C3 P2 C23 105.50(18) . . ?
C23 P2 Cu1 117.73(13) . . ?
C17 P2 Cu1 123.39(14) . . ?
C17 P2 C3 101.53(17) . . ?
C17 P2 C23 103.93(18) . . ?
C1 S1 C4 93.43(19) . . ?
N4 N1 Cu1 117.2(2) . . ?
C29 N1 Cu1 135.1(3) . . ?
C29 N1 N4 106.9(3) . . ?
N1 N4 B1 121.9(3) . . ?
C31 N4 N1 109.4(3) . . ?
C31 N4 B1 128.7(4) . . ?
N3 N2 Cu1 116.8(2) . . ?
C32 N2 Cu1 136.2(3) . . ?
C32 N2 N3 106.0(3) . . ?
N2 N3 B1 121.1(3) . . ?
C34 N3 N2 109.5(3) . . ?
C34 N3 B1 129.2(4) . . ?
S1 C4 H4 124.5 . . ?
C3 C4 S1 111.0(3) . . ?
C3 C4 H4 124.5 . . ?
C4 C3 P2 127.9(3) . . ?
C4 C3 C2 111.8(3) . . ?
C2 C3 P2 119.8(3) . . ?
C6 C5 P1 125.9(3) . . ?
C6 C5 C10 119.0(4) . . ?
C10 C5 P1 115.1(3) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C16 C11 P1 118.4(3) . . ?
C16 C11 C12 118.7(4) . . ?
C12 C11 P1 122.9(3) . . ?
S1 C1 H1 124.3 . . ?
C2 C1 S1 111.4(3) . . ?
C2 C1 H1 124.3 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C28 C23 P2 124.6(3) . . ?
C28 C23 C24 118.1(4) . . ?
C24 C23 P2 117.2(3) . . ?
C18 C17 P2 118.0(3) . . ?
C18 C17 C22 118.8(4) . . ?
C22 C17 P2 123.0(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C3 C2 P1 120.6(3) . . ?
C1 C2 P1 127.0(3) . . ?
C1 C2 C3 112.4(3) . . ?
N3 C34 H34 125.5 . . ?
N3 C34 C33 109.0(4) . . ?
C33 C34 H34 125.5 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
N4 C31 H31 125.8 . . ?
N4 C31 C30 108.3(4) . . ?
C30 C31 H31 125.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
N1 C29 H29 124.7 . . ?
N1 C29 C30 110.5(4) . . ?
C30 C29 H29 124.7 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
N2 C32 H32 124.5 . . ?
N2 C32 C33 110.9(4) . . ?
C33 C32 H32 124.5 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C34 C33 C32 104.6(4) . . ?
C34 C33 H33 127.7 . . ?
C32 C33 H33 127.7 . . ?
C31 C30 C29 104.8(4) . . ?
C31 C30 H30 127.6 . . ?
C29 C30 H30 127.6 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.9(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N4 B1 N3 109.0(3) . . ?
N4 B1 H1A 110(3) . . ?
N4 B1 H1B 104(3) . . ?
N3 B1 H1A 108(3) . . ?
N3 B1 H1B 102(3) . . ?
H1A B1 H1B 124(4) . . ?
Cl1 C35 H35A 107.8 . . ?
Cl1 C35 H35B 107.8 . . ?
Cl2 C35 Cl1 118.1(10) . . ?
Cl2 C35 H35A 107.8 . . ?
Cl2 C35 H35B 107.8 . . ?
H35A C35 H35B 107.1 . . ?

_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 2.147
_oxdiff_exptl_absorpt_empirical_full_min 0.227
####################################################################### 
# 
# 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_20180321-2
_database_code_depnum_ccdc_archive 'CCDC 2063940'
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_audit_creation_date             2020-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 B Cu N4 P2 S, C H2 Cl2'
_chemical_formula_sum            'C35 H32 B Cl2 Cu N4 P2 S'
_chemical_formula_weight         747.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N4 P8 S2 B1 Cu1'
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'
B B 0.0090 0.0039 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.20173(11)
_cell_length_b                   8.45092(9)
_cell_length_c                   18.9038(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.6573(10)
_cell_angle_gamma                90
_cell_volume                     1777.46(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8860
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.5110
_cell_measurement_theta_min      4.7050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62248
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11330
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.678
_diffrn_reflns_theta_min         3.973
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00  60.00  212
  2  ω    -89.00  18.00   0.50    0.50    --    0.00 -19.00 150.00  214
  3  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-180.00  212
  4  ω     75.00 149.00   0.50    0.60    --   94.60  45.00   0.00  148
  5  ω      5.00 116.00   0.50    0.60    --   94.60 -61.00-150.00  222
  6  ω      7.00  41.00   0.50    0.60    --   94.60 -30.00-150.00   68
  7  ω     67.00  93.00   0.50    0.60    --   94.60  77.00 -30.00   52
  8  ω     73.00 179.00   0.50    0.60    --   94.60  15.00 150.00  212
  9  ω      5.00 125.00   0.50    0.60    --   94.60 -82.00-150.00  240
 10  ω     12.00 113.00   0.50    0.60    --   94.60 -45.00   0.00  202
;
_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      -0.1365629000
_diffrn_orient_matrix_UB_12      -0.0153424000
_diffrn_orient_matrix_UB_13      0.0022838000
_diffrn_orient_matrix_UB_21      0.0062181000
_diffrn_orient_matrix_UB_22      -0.1759657000
_diffrn_orient_matrix_UB_23      -0.0202664000
_diffrn_orient_matrix_UB_31      0.0220732000
_diffrn_orient_matrix_UB_32      -0.0446785000
_diffrn_orient_matrix_UB_33      0.0795108000
_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         0.559
_reflns_Friedel_fraction_full    0.685
_reflns_Friedel_fraction_max     0.627
_reflns_number_gt                5687
_reflns_number_total             5841
_reflns_odcompleteness_completeness 99.94
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     608
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      0.984
_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)+(0.1040P)²+0.7870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B1-H1B
 1.2 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.4A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1.4A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C24) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(N4) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(Cu1)
\\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(Cl2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C13) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C19) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C7(H7), C19(H19), C13(H13), C10(H10), C25(H25),
 C15(H15), C16(H16), C23(H23), C5(H5), C6(H6), C29(H29), C26(H26), C30(H30),
 C28(H28), C27(H27), C31(H31), C17(H17), C34(H34), C20(H20), C12(H12), C32(H32),
  C11(H11), C21(H21), C22(H22), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56419(5) 0.46153(8) 0.28230(3) 0.02383(19) Uani 1 1 d . U . . .
P1 P 0.71230(10) 0.39892(14) 0.36923(6) 0.0209(2) Uani 1 1 d . U . . .
P2 P 0.67879(10) 0.38307(14) 0.19762(6) 0.0220(2) Uani 1 1 d . U . . .
S1 S 0.93558(14) 0.03365(18) 0.29068(8) 0.0416(3) Uani 1 1 d . U . . .
Cl1 Cl 1.1715(3) 0.0424(5) 0.0929(2) 0.1230(13) Uani 1 1 d . U . . .
Cl2 Cl 1.0721(3) 0.3616(6) 0.0712(2) 0.1340(15) Uani 1 1 d . U . . .
N2 N 0.5259(4) 0.6943(5) 0.2692(2) 0.0286(9) Uani 1 1 d . U . . .
N1 N 0.3952(4) 0.3856(6) 0.2908(2) 0.0310(9) Uani 1 1 d . U . . .
N3 N 0.4146(4) 0.7365(6) 0.2394(3) 0.0372(10) Uani 1 1 d . U . . .
N4 N 0.3043(4) 0.4810(7) 0.2617(2) 0.0386(11) Uani 1 1 d . U . . .
C8 C 0.8194(4) 0.5526(6) 0.4013(2) 0.0239(9) Uani 1 1 d . U . . .
C1 C 0.8799(4) 0.1438(6) 0.3540(3) 0.0268(10) Uani 1 1 d . U . . .
H1 H 0.9004 0.1288 0.4038 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8601(5) 0.1373(6) 0.2223(3) 0.0293(10) Uani 1 1 d . U . . .
H4 H 0.8656 0.1176 0.1733 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9417(4) 0.5444(6) 0.3930(3) 0.0292(10) Uani 1 1 d . U . . .
H9 H 0.9713 0.4569 0.3687 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6378(4) 0.2735(6) 0.1152(3) 0.0255(10) Uani 1 1 d . U . . .
C7 C 0.7779(5) 0.6857(6) 0.4352(3) 0.0301(10) Uani 1 1 d . U . . .
H7 H 0.6944 0.6965 0.4387 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8007(4) 0.2590(5) 0.3246(2) 0.0221(9) Uani 1 1 d . U . . .
C19 C 0.7000(5) 0.6757(7) 0.1365(3) 0.0349(11) Uani 1 1 d . U . . .
H19 H 0.6148 0.6752 0.1338 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7650(4) 0.5481(6) 0.1678(2) 0.0255(9) Uani 1 1 d . U . . .
C13 C 0.6946(5) 0.3679(7) 0.5173(3) 0.0328(11) Uani 1 1 d . U . . .
H13 H 0.7295 0.4702 0.5231 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7887(4) 0.2554(6) 0.2480(3) 0.0255(9) Uani 1 1 d . U . . .
C10 C 1.0202(5) 0.6624(7) 0.4197(3) 0.0356(12) Uani 1 1 d . U . . .
H10 H 1.1029 0.6556 0.4134 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5319(5) 0.1846(7) 0.1094(3) 0.0338(11) Uani 1 1 d . U . . .
H25 H 0.4826 0.1854 0.1470 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6820(4) 0.2947(6) 0.4506(3) 0.0255(9) Uani 1 1 d . U . . .
C15 C 0.6323(5) 0.1435(7) 0.4432(3) 0.0365(12) Uani 1 1 d . U . . .
H15 H 0.6240 0.0928 0.3981 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5949(5) 0.0665(8) 0.5021(4) 0.0455(15) Uani 1 1 d . U . . .
H16 H 0.5619 -0.0370 0.4971 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7077(5) 0.2704(7) 0.0590(3) 0.0340(11) Uani 1 1 d . U . . .
H23 H 0.7799 0.3304 0.0622 0.041 Uiso 1 1 calc R U . . .
C5 C 0.9787(5) 0.7901(7) 0.4557(3) 0.0359(12) Uani 1 1 d . U . . .
H5 H 1.0331 0.8695 0.4749 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8563(5) 0.8019(6) 0.4635(3) 0.0342(11) Uani 1 1 d . U . . .
H6 H 0.8272 0.8892 0.4882 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3480(5) 0.2847(7) 0.3333(3) 0.0393(13) Uani 1 1 d . U . . .
H29 H 0.3914 0.2042 0.3603 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4986(6) 0.0951(8) 0.0488(4) 0.0453(14) Uani 1 1 d . U . . .
H26 H 0.4264 0.0353 0.0449 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2242(5) 0.3137(10) 0.3328(4) 0.0525(16) Uani 1 1 d . U . . .
H30 H 0.1686 0.2590 0.3583 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6736(6) 0.1810(7) -0.0016(3) 0.0396(13) Uani 1 1 d . U . . .
H28 H 0.7217 0.1812 -0.0398 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5707(6) 0.0928(7) -0.0063(3) 0.0411(13) Uani 1 1 d . U . . .
H27 H 0.5485 0.0299 -0.0474 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2021(5) 0.4386(11) 0.2872(3) 0.0525(19) Uani 1 1 d . U . . .
H31 H 0.1261 0.4877 0.2754 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8892(5) 0.5541(8) 0.1741(3) 0.0396(13) Uani 1 1 d . U . . .
H17 H 0.9350 0.4691 0.1961 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4088(7) 0.8980(9) 0.2392(4) 0.0508(15) Uani 1 1 d . U . . .
H34 H 0.3395 0.9578 0.2223 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7570(6) 0.8025(8) 0.1094(3) 0.0435(14) Uani 1 1 d . U . . .
H20 H 0.7114 0.8866 0.0865 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6556(6) 0.2896(9) 0.5752(3) 0.0458(15) Uani 1 1 d . U . . .
H12 H 0.6635 0.3396 0.6205 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5861(6) 0.8282(7) 0.2843(3) 0.0371(12) Uani 1 1 d . U . . .
H32 H 0.6675 0.8327 0.3050 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6057(6) 0.1406(9) 0.5677(4) 0.0472(15) Uani 1 1 d . U . . .
H11 H 0.5787 0.0890 0.6076 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8826(6) 0.8068(8) 0.1158(4) 0.0465(14) Uani 1 1 d . U . . .
H21 H 0.9230 0.8942 0.0977 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9472(6) 0.6826(9) 0.1485(4) 0.0518(16) Uani 1 1 d . U . . .
H22 H 1.0326 0.6855 0.1535 0.062 Uiso 1 1 calc R U . . .
C33 C 0.5151(7) 0.9607(9) 0.2663(3) 0.0483(14) Uani 1 1 d . U . . .
H33 H 0.5365 1.0692 0.2717 0.058 Uiso 1 1 calc R U . . .
B1 B 0.3259(6) 0.6111(12) 0.2066(4) 0.0509(19) Uani 1 1 d D U . . .
C35 C 1.1999(9) 0.2471(15) 0.0861(7) 0.096(3) Uani 1 1 d . U . . .
H35A H 1.2474 0.2830 0.1306 0.115 Uiso 1 1 calc R U . . .
H35B H 1.2493 0.2643 0.0466 0.115 Uiso 1 1 calc R U . . .
H1A H 0.227(8) 0.669(12) 0.187(5) 0.08(3) Uiso 1 1 d . U . . .
H1B H 0.365(13) 0.58(3) 0.151(5) 0.22(8) Uiso 1 1 d D 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
Cu1 P1 2.2585(13) . ?
Cu1 P2 2.2642(12) . ?
Cu1 N2 2.023(5) . ?
Cu1 N1 2.023(4) . ?
P1 C8 1.823(5) . ?
P1 C2 1.812(5) . ?
P1 C14 1.838(5) . ?
P2 C24 1.824(5) . ?
P2 C18 1.822(5) . ?
P2 C3 1.821(5) . ?
S1 C1 1.692(5) . ?
S1 C4 1.703(5) . ?
Cl1 C35 1.767(13) . ?
Cl2 C35 1.724(11) . ?
N2 N3 1.355(6) . ?
N2 C32 1.331(8) . ?
N1 N4 1.363(7) . ?
N1 C29 1.323(8) . ?
N3 C34 1.366(9) . ?
N3 B1 1.534(10) . ?
N4 C31 1.341(7) . ?
N4 B1 1.554(10) . ?
C8 C9 1.399(6) . ?
C8 C7 1.400(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.401(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(8) . ?
C24 C25 1.398(7) . ?
C24 C23 1.391(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(8) . ?
C2 C3 1.439(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.394(7) . ?
C19 C20 1.376(9) . ?
C18 C17 1.384(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(7) . ?
C13 C12 1.392(8) . ?
C10 H10 0.9500 . ?
C10 C5 1.384(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(8) . ?
C14 C15 1.394(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(8) . ?
C16 H16 0.9500 . ?
C16 C11 1.382(11) . ?
C23 H23 0.9500 . ?
C23 C28 1.389(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(8) . ?
C6 H6 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.407(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.366(9) . ?
C27 H27 0.9500 . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C17 C22 1.382(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.349(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(9) . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.380(10) . ?
C22 H22 0.9500 . ?
C33 H33 0.9500 . ?
B1 H1A 1.23(9) . ?
B1 H1B 1.21(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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 P2 90.97(5) . . ?
N2 Cu1 P1 116.39(13) . . ?
N2 Cu1 P2 109.13(13) . . ?
N2 Cu1 N1 97.53(19) . . ?
N1 Cu1 P1 118.90(14) . . ?
N1 Cu1 P2 125.15(13) . . ?
C8 P1 Cu1 118.34(16) . . ?
C8 P1 C14 104.0(2) . . ?
C2 P1 Cu1 102.08(15) . . ?
C2 P1 C8 104.2(2) . . ?
C2 P1 C14 103.9(2) . . ?
C14 P1 Cu1 121.99(15) . . ?
C24 P2 Cu1 130.18(17) . . ?
C18 P2 Cu1 111.00(16) . . ?
C18 P2 C24 102.4(2) . . ?
C3 P2 Cu1 102.02(16) . . ?
C3 P2 C24 103.5(2) . . ?
C3 P2 C18 105.3(2) . . ?
C1 S1 C4 93.6(3) . . ?
N3 N2 Cu1 118.6(4) . . ?
C32 N2 Cu1 134.8(4) . . ?
C32 N2 N3 106.5(5) . . ?
N4 N1 Cu1 116.3(4) . . ?
C29 N1 Cu1 134.1(4) . . ?
C29 N1 N4 107.0(4) . . ?
N2 N3 C34 107.8(6) . . ?
N2 N3 B1 120.5(5) . . ?
C34 N3 B1 131.3(6) . . ?
N1 N4 B1 121.4(4) . . ?
C31 N4 N1 109.0(5) . . ?
C31 N4 B1 129.5(6) . . ?
C9 C8 P1 122.9(4) . . ?
C9 C8 C7 118.2(5) . . ?
C7 C8 P1 119.0(4) . . ?
S1 C1 H1 124.1 . . ?
C2 C1 S1 111.9(4) . . ?
C2 C1 H1 124.1 . . ?
S1 C4 H4 124.6 . . ?
C3 C4 S1 110.9(4) . . ?
C3 C4 H4 124.6 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C25 C24 P2 117.9(4) . . ?
C23 C24 P2 123.6(4) . . ?
C23 C24 C25 118.5(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C1 C2 P1 129.0(4) . . ?
C1 C2 C3 111.7(4) . . ?
C3 C2 P1 119.3(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C20 C19 C18 121.2(5) . . ?
C19 C18 P2 117.0(4) . . ?
C17 C18 P2 124.4(4) . . ?
C17 C18 C19 118.6(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(6) . . ?
C4 C3 P2 128.3(4) . . ?
C4 C3 C2 111.9(4) . . ?
C2 C3 P2 119.5(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 C9 120.3(5) . . ?
C5 C10 H10 119.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C13 C14 P1 122.3(4) . . ?
C15 C14 P1 117.8(4) . . ?
C15 C14 C13 119.6(5) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 C15 120.1(6) . . ?
C11 C16 H16 120.0 . . ?
C24 C23 H23 119.5 . . ?
C28 C23 C24 121.0(5) . . ?
C28 C23 H23 119.5 . . ?
C10 C5 H5 120.1 . . ?
C10 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C29 H29 124.9 . . ?
N1 C29 C30 110.3(6) . . ?
C30 C29 H29 124.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C29 C30 H30 127.9 . . ?
C31 C30 C29 104.2(5) . . ?
C31 C30 H30 127.9 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 H28 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
N4 C31 C30 109.5(6) . . ?
N4 C31 H31 125.3 . . ?
C30 C31 H31 125.3 . . ?
C18 C17 H17 119.7 . . ?
C22 C17 C18 120.5(6) . . ?
C22 C17 H17 119.7 . . ?
N3 C34 H34 124.7 . . ?
C33 C34 N3 110.6(6) . . ?
C33 C34 H34 124.7 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.5 . . ?
N2 C32 H32 124.1 . . ?
N2 C32 C33 111.7(6) . . ?
C33 C32 H32 124.1 . . ?
C16 C11 H11 120.0 . . ?
C12 C11 C16 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(6) . . ?
C22 C21 H21 120.4 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(6) . . ?
C21 C22 H22 119.6 . . ?
C34 C33 C32 103.3(6) . . ?
C34 C33 H33 128.3 . . ?
C32 C33 H33 128.3 . . ?
N3 B1 N4 111.2(5) . . ?
N3 B1 H1A 112(5) . . ?
N3 B1 H1B 102(10) . . ?
N4 B1 H1A 106(5) . . ?
N4 B1 H1B 123(10) . . ?
H1A B1 H1B 103(9) . . ?
Cl1 C35 H35A 108.7 . . ?
Cl1 C35 H35B 108.7 . . ?
Cl2 C35 Cl1 114.1(6) . . ?
Cl2 C35 H35A 108.7 . . ?
Cl2 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?

_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 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.588
