# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_8344-12023_rav-279
_database_code_depnum_ccdc_archive 'CCDC 1941884'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2019-07-20 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H40 Cu N4 O2 P2, C2 H6 O S, B F4'
_chemical_formula_sum            'C57 H46 B Cu F4 N4 O3 P2 S'
_chemical_formula_weight         1079.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 B Cu F4 N4 O2 P2'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.63140(10)
_cell_length_b                   16.24840(10)
_cell_length_c                   17.9278(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9260(10)
_cell_angle_gamma                90
_cell_volume                     5135.32(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32935
_cell_measurement_temperature    130.0(2)
_cell_measurement_theta_max      73.8570
_cell_measurement_theta_min      3.4620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65708
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.024
_diffrn_reflns_theta_min         3.488
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -21.00   0.50    0.83    --  -38.82 -64.00-166.00  154
  2  ω     31.00  57.00   0.50    0.83    --   38.82 -64.00-166.00   52
  3  ω     23.00 104.00   0.50    0.83    --   38.82  64.00 -29.00  162
  4  ω    129.00 157.00   0.50    3.31    --  107.00  64.00 -29.00   56
  5  ω     43.00 130.00   0.50    3.31    --  107.00 -64.00-166.00  174
  6  ω     84.00 111.00   0.50    3.31    --  107.00  64.00 -29.00   54
  7  ω    -88.00 -62.00   0.50    0.83    --  -38.82 -77.00  60.00   52
  8  ω    -42.00  -2.00   0.50    0.83    --  -38.82 -11.00-150.00   80
  9  ω    -38.00 -12.00   0.50    0.83    --  -38.82 -77.00  60.00   52
 10  ω   -115.00 -47.00   0.50    0.83    --  -38.82 -11.00-150.00  136
 11  ω   -107.00 -44.00   0.50    0.83    --  -38.82 -32.00 120.00  126
 12  ω    -14.00  11.00   0.50    0.83    --  -38.82  64.00 -29.00   50
 13  ω    -60.00 -28.00   0.50    0.83    --  -38.82  64.00 -29.00   64
 14  ω     27.00  59.00   0.50    0.83    --   38.82  43.00 -30.00   64
 15  ω     29.00 105.00   0.50    0.83    --   38.82  43.00 -90.00  152
 16  ω     66.00  92.00   0.50    0.83    --   38.82  43.00 -30.00   52
 17  ω    -25.00  25.00   0.50    0.83    --   38.82 -43.00  60.00  100
 18  ω     30.00  55.00   0.50    0.83    --   38.82  32.00 -90.00   50
 19  ω     29.00  62.00   0.50    0.83    --   38.82  32.00-180.00   66
 20  ω     46.00  74.00   0.50    0.83    --   38.82-104.00  60.00   56
 21  ω     80.00 105.00   0.50    0.83    --   38.82  32.00-150.00   50
 22  ω     58.00  84.00   0.50    0.83    --   38.82  32.00 -90.00   52
 23  ω    -15.00  23.00   0.50    0.83    --   38.82-104.00  60.00   76
 24  ω     75.00 101.00   0.50    0.83    --   38.82  32.00-180.00   52
 25  ω     29.00  54.00   0.50    0.83    --   38.82 -43.00  60.00   50
 26  ω     63.00  89.00   0.50    3.31    --  107.00 -53.00 -60.00   52
 27  ω     38.00  71.00   0.50    3.31    --  107.00 -30.00 150.00   66
 28  ω     90.00 143.00   0.50    3.31    --  107.00 111.00  30.00  106
 29  ω     71.00 124.00   0.50    3.31    --  107.00 -45.00  60.00  106
 30  ω     38.00 110.00   0.50    3.31    --  107.00-111.00  60.00  144
 31  ω     90.00 116.00   0.50    3.31    --  107.00  45.00 -60.00   52
 32  ω     88.00 117.00   0.50    3.31    --  107.00  22.00 -90.00   58
 33  ω    104.00 157.00   0.50    3.31    --  107.00  61.00 -60.00  106
 34  ω     88.00 135.00   0.50    3.31    --  107.00 -86.00  90.00   94
 35  ω     88.00 119.00   0.50    3.31    --  107.00  53.00 -60.00   62
 36  ω     37.00  63.00   0.50    3.31    --  107.00 -86.00  90.00   52
 37  ω     43.00 134.00   0.50    3.31    --  107.00 -77.00  30.00  182
 38  ω    131.00 156.00   0.50    3.31    --  107.00  69.00 -90.00   50
 39  ω     86.00 117.00   0.50    3.31    --  107.00  69.00-180.00   62
 40  ω    107.00 137.00   0.50    3.31    --  107.00 -93.00 120.00   60
 41  ω     83.00 108.00   0.50    3.31    --  107.00  69.00 -90.00   50
 42  ω     93.00 157.00   0.50    3.31    --  107.00  30.00  30.00  128
 43  ω    132.00 157.00   0.50    3.31    --  107.00  69.00-180.00   50
 44  ω     33.00  73.00   0.50    3.31    --  107.00 -93.00 120.00   80
 45  ω    102.00 148.00   0.50    3.31    --  107.00  30.00   0.00   92
 46  ω    118.00 146.00   0.50    3.31    --  107.00  53.00 -90.00   56
 47  ω     76.00 113.00   0.50    3.31    --  107.00 -30.00 150.00   74
 48  ω    121.00 147.00   0.50    3.31    --  107.00  22.00 -90.00   52
 49  ω     96.00 121.00   0.50    3.31    --  107.00  64.00 -29.00   50
 50  ω    -13.00  21.00   0.50    0.83    --  -38.82  54.00 150.00   68
 51  ω    -51.00 -20.00   0.50    0.83    --  -38.82  54.00 150.00   62
 52  ω    -80.00 -21.00   0.50    0.83    --  -38.82 -21.00  30.00  118
 53  ω    -50.00   5.00   0.50    0.83    --  -38.82  32.00 -30.00  110
 54  ω     40.00  93.00   0.50    0.83    --   38.82  32.00  90.00  106
 55  ω     27.00  55.00   0.50    0.83    --   38.82  54.00 120.00   56
 56  ω    -32.00  44.00   0.50    0.83    --   38.82 -21.00-150.00  152
 57  ω     78.00 103.00   0.50    0.83    --   38.82  54.00 120.00   50
 58  ω     27.00  52.00   0.50    0.83    --   38.82  43.00 150.00   50
 59  ω    -14.00  24.00   0.50    0.83    --   38.82 -32.00-180.00   76
 60  ω     50.00  84.00   0.50    0.83    --   38.82  65.00 120.00   68
 61  ω     83.00 108.00   0.50    3.31    --  107.00  69.00  90.00   50
 62  ω     43.00  93.00   0.50    3.31    --  107.00-133.00 -30.00  100
 63  ω     44.00  70.00   0.50    3.31    --  107.00 -37.00-180.00   52
 64  ω    120.00 146.00   0.50    3.31    --  107.00  77.00  60.00   52
 65  ω     80.00 106.00   0.50    3.31    --  107.00  77.00  60.00   52
 66  ω    123.00 156.00   0.50    3.31    --  107.00  61.00  30.00   66
 67  ω     87.00 125.00   0.50    3.31    --  107.00  53.00  60.00   76
 68  ω     81.00 107.00   0.50    3.31    --  107.00  77.00  30.00   52
 69  ω    123.00 149.00   0.50    3.31    --  107.00  30.00-120.00   52
 70  ω    119.00 157.00   0.50    3.31    --  107.00  77.00   0.00   76
 71  ω    126.00 151.00   0.50    3.31    --  107.00  77.00  30.00   50
 72  ω     44.00 109.00   0.50    3.31    --  107.00-111.00-120.00  130
 73  ω     85.00 110.00   0.50    3.31    --  107.00  61.00  90.00   50
 74  ω     85.00 110.00   0.50    3.31    --  107.00  61.00  60.00   50
 75  ω     80.00 105.00   0.50    3.31    --  107.00  77.00   0.00   50
 76  ω     93.00 120.00   0.50    3.31    --  107.00  30.00-120.00   54
 77  ω     83.00 135.00   0.50    3.31    --  107.00  69.00 120.00  104
 78  ω     87.00 113.00   0.50    3.31    --  107.00  53.00 120.00   52
 79  ω     32.00  58.00   0.50    3.31    --  107.00 -15.00 -90.00   52
 80  ω     86.00 115.00   0.50    3.31    --  107.00  61.00  30.00   58
 81  ω    120.00 149.00   0.50    3.31    --  107.00  93.00 -60.00   58
 82  ω     87.00 113.00   0.50    3.31    --  107.00-111.00  90.00   52
 83  ω     80.00 157.00   0.50    3.31    --  107.00  77.00  90.00  154
 84  ω     83.00 108.00   0.50    3.31    --  107.00  69.00  60.00   50
 85  ω     90.00 135.00   0.50    3.31    --  107.00 -15.00 -90.00   90
 86  ω     55.00  81.00   0.50    3.31    --  107.00 -53.00-150.00   52
 87  ω     91.00 126.00   0.50    3.31    --  107.00 -53.00-150.00   70
 88  ω     82.00 108.00   0.50    3.31    --  107.00  70.00  73.43   52
 89  ω     87.00 112.00   0.50    3.31    --  107.00  53.00  30.00   50
 90  ω     58.00  84.00   0.50    3.31    --  107.00-133.00   0.00   52
 91  ω     93.00 121.00   0.50    3.31    --  107.00 -37.00-180.00   56
 92  ω     83.00 109.00   0.50    3.31    --  107.00  69.00  30.00   52
 93  ω     95.00 121.00   0.50    3.31    --  107.00  30.00-150.00   52
 94  ω    132.00 157.00   0.50    3.31    --  107.00  53.00  60.00   50
 95  ω     90.00 116.00   0.50    3.31    --  107.00  45.00  30.00   52
 96  ω     91.00 134.00   0.50    3.31    --  107.00  45.00  60.00   86
 97  ω     89.00 117.00   0.50    3.31    --  107.00  45.00  90.00   56
 98  ω    123.00 156.00   0.50    3.31    --  107.00  45.00  90.00   66
 99  ω     92.00 118.00   0.50    3.31    --  107.00  45.00 120.00   52
100  ω     85.00 132.00   0.50    3.31    --  107.00  61.00 120.00   94
101  ω     87.00 157.00   0.50    3.31    --  107.00  53.00  90.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0851660000
_diffrn_orient_matrix_UB_12      0.0096290000
_diffrn_orient_matrix_UB_13      -0.0184654000
_diffrn_orient_matrix_UB_21      -0.0053411000
_diffrn_orient_matrix_UB_22      0.0695104000
_diffrn_orient_matrix_UB_23      0.0581123000
_diffrn_orient_matrix_UB_31      0.0187302000
_diffrn_orient_matrix_UB_32      0.0637574000
_diffrn_orient_matrix_UB_33      -0.0605985000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9393
_reflns_number_total             10330
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (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         1.236
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.037
_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)+(0.0881P)²+7.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C27(H27), C3(H3A), C39(H39), C33(H33), C51(H51), C9(H9), C7(H7),
 C31(H31), C42(H42), C1(H1), C40(H40), C52(H52), C36(H36), C49(H49), C53(H53),
 C8(H8), C34(H34), C2(H2A), C21(H21), C45(H45), C35(H35), C41(H41), C23(H23),
 C22(H22), C25(H25), C28(H28), C30(H30), C29(H29), C15(H15), C55(H55), C48(H48),
  C46(H46), C54(H54), C24(H24), C16(H16), C47(H47), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55362(2) 0.62452(2) 0.70952(2) 0.02468(12) Uani 1 1 d . . . . .
P1 P 0.44703(3) 0.56970(4) 0.75442(3) 0.02326(15) Uani 1 1 d . . . . .
P2 P 0.65840(4) 0.54942(4) 0.73823(4) 0.02543(15) Uani 1 1 d . . . . .
S1S S 0.57940(5) 0.82223(5) 0.21659(5) 0.0448(2) Uani 1 1 d . . . . .
O1 O 0.52985(10) 0.42730(11) 0.70560(10) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.55744(12) 0.65009(13) 0.59590(12) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.56664(13) 0.75035(14) 0.71488(12) 0.0272(4) Uani 1 1 d . . . . .
N4 N 0.59024(13) 0.98193(14) 0.53992(14) 0.0318(5) Uani 1 1 d . . . . .
N3 N 0.58957(13) 0.89927(14) 0.44057(14) 0.0313(5) Uani 1 1 d . . . . .
H3 H 0.590957 0.883712 0.394758 0.038 Uiso 1 1 calc R . . . .
O2 O 0.60580(17) 1.13947(15) 0.52934(15) 0.0547(6) Uani 1 1 d . . . . .
H2 H 0.592420 1.096193 0.548622 0.082 Uiso 1 1 calc GR . . . .
F3 F 0.53706(16) 0.82887(18) 0.04517(14) 0.0734(7) Uani 1 1 d . . . . .
O1S O 0.58248(19) 0.82932(18) 0.29962(15) 0.0615(7) Uani 1 1 d . . . . .
F2 F 0.58125(17) 0.75663(19) -0.05139(14) 0.0778(8) Uani 1 1 d . . . . .
C6 C 0.56678(14) 0.73189(15) 0.58205(14) 0.0246(5) Uani 1 1 d . . . . .
C11 C 0.58153(15) 0.84978(17) 0.50216(15) 0.0277(5) Uani 1 1 d . . . . .
C12 C 0.58237(15) 0.90172(16) 0.56275(16) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.57392(14) 0.76243(16) 0.50839(14) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.57755(15) 0.87177(16) 0.63755(15) 0.0286(5) Uani 1 1 d . . . . .
C5 C 0.57021(14) 0.78606(16) 0.64670(14) 0.0256(5) Uani 1 1 d . . . . .
C38 C 0.60075(15) 0.39906(16) 0.68223(14) 0.0267(5) Uani 1 1 d . . . . .
C37 C 0.51508(14) 0.41933(16) 0.78132(14) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.38945(15) 0.63258(16) 0.81649(14) 0.0264(5) Uani 1 1 d . . . . .
C26 C 0.37812(15) 0.53262(16) 0.68513(15) 0.0267(5) Uani 1 1 d . . . . .
C32 C 0.46929(14) 0.48052(16) 0.81218(15) 0.0268(5) Uani 1 1 d . . . . .
C44 C 0.67817(15) 0.52816(19) 0.83684(15) 0.0316(6) Uani 1 1 d . . . . .
C43 C 0.66484(15) 0.44838(17) 0.69277(15) 0.0278(5) Uani 1 1 d . . . . .
C27 C 0.37065(17) 0.57592(18) 0.61863(16) 0.0333(6) Uani 1 1 d . . . . .
H27 H 0.402228 0.620568 0.609686 0.040 Uiso 1 1 calc R . . . .
C13 C 0.59489(15) 0.97763(17) 0.46652(17) 0.0329(6) Uani 1 1 d . . . . .
C3 C 0.57914(17) 0.92198(17) 0.70101(17) 0.0340(6) Uani 1 1 d . . . . .
H3A H 0.582622 0.978873 0.696593 0.041 Uiso 1 1 calc R . . . .
C50 C 0.74711(15) 0.59585(17) 0.70767(16) 0.0296(5) Uani 1 1 d . . . . .
C39 C 0.60442(17) 0.32330(18) 0.64722(17) 0.0338(6) Uani 1 1 d . . . . .
H39 H 0.560802 0.291713 0.640881 0.041 Uiso 1 1 calc R . . . .
C33 C 0.45160(16) 0.47393(18) 0.88765(16) 0.0331(6) Uani 1 1 d . . . . .
H33 H 0.420858 0.513446 0.909395 0.040 Uiso 1 1 calc R . . . .
C51 C 0.80910(16) 0.60868(17) 0.75525(17) 0.0316(6) Uani 1 1 d . . . . .
H51 H 0.804934 0.598245 0.806022 0.038 Uiso 1 1 calc R . . . .
C9 C 0.57265(15) 0.70623(17) 0.44931(15) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.577948 0.724326 0.400462 0.035 Uiso 1 1 calc R . . . .
C7 C 0.55532(16) 0.59855(16) 0.53851(15) 0.0290(5) Uani 1 1 d . . . . .
H7 H 0.548068 0.542857 0.547992 0.035 Uiso 1 1 calc R . . . .
C31 C 0.33052(16) 0.46529(18) 0.69735(17) 0.0343(6) Uani 1 1 d . . . . .
H31 H 0.334588 0.435724 0.741657 0.041 Uiso 1 1 calc R . . . .
C42 C 0.73377(16) 0.41797(19) 0.66638(18) 0.0368(6) Uani 1 1 d . . . . .
H42 H 0.777477 0.449521 0.672170 0.044 Uiso 1 1 calc R . . . .
C1 C 0.56951(17) 0.79972(18) 0.77451(16) 0.0329(6) Uani 1 1 d . . . . .
H1 H 0.567446 0.775817 0.821566 0.040 Uiso 1 1 calc R . . . .
C40 C 0.67318(19) 0.29470(19) 0.62168(17) 0.0388(7) Uani 1 1 d . . . . .
H40 H 0.675802 0.244002 0.597787 0.047 Uiso 1 1 calc R . . . .
C52 C 0.87716(17) 0.63703(18) 0.72706(19) 0.0364(6) Uani 1 1 d . . . . .
H52 H 0.918278 0.646022 0.759174 0.044 Uiso 1 1 calc R . . . .
C36 C 0.54293(16) 0.35430(17) 0.82355(16) 0.0316(6) Uani 1 1 d . . . . .
H36 H 0.573192 0.314225 0.801986 0.038 Uiso 1 1 calc R . . . .
C49 C 0.70659(17) 0.4532(2) 0.86284(18) 0.0401(7) Uani 1 1 d . . . . .
H49 H 0.715062 0.410203 0.829755 0.048 Uiso 1 1 calc R . . . .
C53 C 0.88426(17) 0.6520(2) 0.65156(19) 0.0402(7) Uani 1 1 d . . . . .
H53 H 0.930432 0.669155 0.632607 0.048 Uiso 1 1 calc R . . . .
C8 C 0.56345(17) 0.62376(17) 0.46436(15) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.562648 0.585379 0.425867 0.037 Uiso 1 1 calc R . . . .
C34 C 0.47935(18) 0.4091(2) 0.93059(17) 0.0391(7) Uani 1 1 d . . . . .
H34 H 0.467316 0.405545 0.980802 0.047 Uiso 1 1 calc R . . . .
C14 C 0.60677(16) 1.05046(18) 0.42005(19) 0.0370(7) Uani 1 1 d . . . . .
C2 C 0.57544(18) 0.88544(19) 0.76990(17) 0.0379(6) Uani 1 1 d . . . . .
H2A H 0.576861 0.917291 0.812999 0.045 Uiso 1 1 calc R . . . .
C21 C 0.42700(18) 0.68448(19) 0.86694(17) 0.0378(6) Uani 1 1 d . . . . .
H21 H 0.479746 0.685519 0.868239 0.045 Uiso 1 1 calc R . . . .
C45 C 0.66719(18) 0.5924(2) 0.88699(17) 0.0418(7) Uani 1 1 d . . . . .
H45 H 0.647726 0.642264 0.869981 0.050 Uiso 1 1 calc R . . . .
C35 C 0.52495(17) 0.34987(19) 0.89860(17) 0.0375(6) Uani 1 1 d . . . . .
H35 H 0.543704 0.306754 0.927598 0.045 Uiso 1 1 calc R . . . .
C41 C 0.73817(18) 0.3416(2) 0.63173(18) 0.0406(7) Uani 1 1 d . . . . .
H41 H 0.784603 0.322126 0.615330 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3084(2) 0.7337(2) 0.91281(18) 0.0444(8) Uani 1 1 d . . . . .
H23 H 0.281200 0.767683 0.944399 0.053 Uiso 1 1 calc R . . . .
C22 C 0.3872(2) 0.7344(2) 0.91504(18) 0.0434(7) Uani 1 1 d . . . . .
H22 H 0.413038 0.768254 0.948674 0.052 Uiso 1 1 calc R . . . .
C25 C 0.31090(17) 0.6323(2) 0.81580(18) 0.0400(7) Uani 1 1 d . . . . .
H25 H 0.284488 0.598089 0.782892 0.048 Uiso 1 1 calc R . . . .
C28 C 0.3161(2) 0.5531(2) 0.56492(19) 0.0448(8) Uani 1 1 d . . . . .
H28 H 0.311399 0.582609 0.520639 0.054 Uiso 1 1 calc R . . . .
C30 C 0.27704(18) 0.4425(2) 0.6433(2) 0.0438(7) Uani 1 1 d . . . . .
H30 H 0.246158 0.397036 0.651253 0.053 Uiso 1 1 calc R . . . .
C29 C 0.26947(19) 0.4867(2) 0.5779(2) 0.0471(8) Uani 1 1 d . . . . .
H29 H 0.232831 0.471698 0.542584 0.057 Uiso 1 1 calc R . . . .
C19 C 0.61302(19) 1.12840(19) 0.4552(2) 0.0459(8) Uani 1 1 d . . . . .
F4 F 0.5910(3) 0.8927(2) -0.0511(2) 0.1312(17) Uani 1 1 d . . . . .
C15 C 0.6129(2) 1.0452(2) 0.3433(2) 0.0481(8) Uani 1 1 d . . . . .
H15 H 0.608591 0.994129 0.320156 0.058 Uiso 1 1 calc R . . . .
C55 C 0.75388(18) 0.6147(2) 0.63235(19) 0.0462(8) Uani 1 1 d . . . . .
H55 H 0.712039 0.609320 0.600461 0.055 Uiso 1 1 calc R . . . .
C48 C 0.72218(19) 0.4432(3) 0.9385(2) 0.0541(10) Uani 1 1 d . . . . .
H48 H 0.739239 0.392526 0.956212 0.065 Uiso 1 1 calc R . . . .
C46 C 0.6850(2) 0.5825(3) 0.9619(2) 0.0580(11) Uani 1 1 d . . . . .
H46 H 0.678543 0.625979 0.994990 0.070 Uiso 1 1 calc R . . . .
C54 C 0.8223(2) 0.6412(3) 0.6046(2) 0.0517(9) Uani 1 1 d . . . . .
H54 H 0.826647 0.651953 0.553862 0.062 Uiso 1 1 calc R . . . .
C24 C 0.2713(2) 0.6830(3) 0.8642(2) 0.0505(9) Uani 1 1 d . . . . .
H24 H 0.218562 0.682222 0.863279 0.061 Uiso 1 1 calc R . . . .
F1 F 0.6623(2) 0.8161(3) 0.0251(2) 0.1301(17) Uani 1 1 d . . . . .
C16 C 0.6254(2) 1.1148(3) 0.3005(2) 0.0573(10) Uani 1 1 d . . . . .
H16 H 0.629106 1.110670 0.248909 0.069 Uiso 1 1 calc R . . . .
C47 C 0.7126(2) 0.5073(3) 0.9874(2) 0.0609(12) Uani 1 1 d . . . . .
H47 H 0.724676 0.500317 1.037750 0.073 Uiso 1 1 calc R . . . .
C17 C 0.6323(2) 1.1903(2) 0.3351(3) 0.0591(11) Uani 1 1 d . . . . .
H17 H 0.641471 1.236955 0.306587 0.071 Uiso 1 1 calc R . . . .
C18 C 0.6259(2) 1.1973(2) 0.4107(3) 0.0577(10) Uani 1 1 d . . . . .
H18 H 0.630257 1.248915 0.432880 0.069 Uiso 1 1 calc R . . . .
C1S C 0.6258(4) 0.9097(4) 0.1810(2) 0.0890(19) Uani 1 1 d . . . . .
H1SA H 0.596429 0.957972 0.191476 0.133 Uiso 1 1 calc GR . . . .
H1SB H 0.631133 0.904003 0.128080 0.133 Uiso 1 1 calc GR . . . .
H1SC H 0.675043 0.914690 0.204199 0.133 Uiso 1 1 calc GR . . . .
C2S C 0.6484(3) 0.7476(4) 0.1922(3) 0.0808(14) Uani 1 1 d . . . . .
H2SA H 0.693621 0.774876 0.176172 0.121 Uiso 1 1 calc GR . . . .
H2SB H 0.628791 0.713793 0.152391 0.121 Uiso 1 1 calc GR . . . .
H2SC H 0.660085 0.713780 0.234739 0.121 Uiso 1 1 calc GR . . . .
B1 B 0.5888(3) 0.8239(4) -0.0099(3) 0.0686(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2411(7) . ?
Cu1 P2 2.2664(7) . ?
Cu1 N2 2.081(2) . ?
Cu1 N1 2.059(2) . ?
P1 C20 1.830(3) . ?
P1 C26 1.826(3) . ?
P1 C32 1.820(3) . ?
P2 C44 1.829(3) . ?
P2 C43 1.837(3) . ?
P2 C50 1.829(3) . ?
S1S O1S 1.493(3) . ?
S1S C1S 1.764(4) . ?
S1S C2S 1.778(5) . ?
O1 C38 1.402(3) . ?
O1 C37 1.392(3) . ?
N2 C6 1.363(3) . ?
N2 C7 1.327(3) . ?
N1 C5 1.356(3) . ?
N1 C1 1.337(4) . ?
N4 C12 1.374(3) . ?
N4 C13 1.322(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.375(3) . ?
N3 C13 1.358(4) . ?
O2 H2 0.8200 . ?
O2 C19 1.349(5) . ?
F3 B1 1.358(6) . ?
F2 B1 1.328(6) . ?
C6 C10 1.418(3) . ?
C6 C5 1.456(3) . ?
C11 C12 1.375(4) . ?
C11 C10 1.430(4) . ?
C12 C4 1.430(4) . ?
C10 C9 1.398(4) . ?
C4 C5 1.408(4) . ?
C4 C3 1.400(4) . ?
C38 C43 1.396(4) . ?
C38 C39 1.384(4) . ?
C37 C32 1.400(4) . ?
C37 C36 1.385(4) . ?
C20 C21 1.396(4) . ?
C20 C25 1.385(4) . ?
C26 C27 1.389(4) . ?
C26 C31 1.398(4) . ?
C32 C33 1.398(4) . ?
C44 C49 1.395(4) . ?
C44 C45 1.393(4) . ?
C43 C42 1.401(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(4) . ?
C13 C14 1.464(4) . ?
C3 H3A 0.9300 . ?
C3 C2 1.373(4) . ?
C50 C51 1.391(4) . ?
C50 C55 1.392(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.392(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.390(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.389(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.389(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(5) . ?
C8 H8 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.385(5) . ?
C14 C19 1.418(5) . ?
C14 C15 1.384(5) . ?
C2 H2A 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.383(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(5) . ?
C35 H35 0.9300 . ?
C41 H41 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.389(5) . ?
C23 C24 1.358(5) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.393(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.378(5) . ?
C29 H29 0.9300 . ?
C19 C18 1.396(5) . ?
F4 B1 1.339(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.382(5) . ?
C48 H48 0.9300 . ?
C48 C47 1.374(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(7) . ?
C54 H54 0.9300 . ?
C24 H24 0.9300 . ?
F1 B1 1.436(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C47 H47 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(7) . ?
C18 H18 0.9300 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?

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 112.93(3) . . ?
N2 Cu1 P1 118.14(6) . . ?
N2 Cu1 P2 106.90(6) . . ?
N1 Cu1 P1 118.12(7) . . ?
N1 Cu1 P2 115.72(7) . . ?
N1 Cu1 N2 80.92(9) . . ?
C20 P1 Cu1 118.24(9) . . ?
C26 P1 Cu1 116.07(9) . . ?
C26 P1 C20 103.20(12) . . ?
C32 P1 Cu1 110.27(8) . . ?
C32 P1 C20 102.43(12) . . ?
C32 P1 C26 105.03(12) . . ?
C44 P2 Cu1 117.59(9) . . ?
C44 P2 C43 104.35(13) . . ?
C43 P2 Cu1 115.87(9) . . ?
C50 P2 Cu1 114.07(9) . . ?
C50 P2 C44 102.53(13) . . ?
C50 P2 C43 100.17(12) . . ?
O1S S1S C1S 106.8(2) . . ?
O1S S1S C2S 106.5(2) . . ?
C1S S1S C2S 97.9(3) . . ?
C37 O1 C38 116.3(2) . . ?
C6 N2 Cu1 112.27(17) . . ?
C7 N2 Cu1 129.21(18) . . ?
C7 N2 C6 118.4(2) . . ?
C5 N1 Cu1 112.93(17) . . ?
C1 N1 Cu1 129.48(19) . . ?
C1 N1 C5 117.6(2) . . ?
C13 N4 C12 104.8(2) . . ?
C11 N3 H3 126.9 . . ?
C13 N3 H3 126.9 . . ?
C13 N3 C11 106.3(2) . . ?
C19 O2 H2 109.5 . . ?
N2 C6 C10 121.6(2) . . ?
N2 C6 C5 116.6(2) . . ?
C10 C6 C5 121.8(2) . . ?
N3 C11 C12 106.0(2) . . ?
N3 C11 C10 130.9(3) . . ?
C12 C11 C10 123.2(2) . . ?
N4 C12 C11 110.3(2) . . ?
N4 C12 C4 127.6(3) . . ?
C11 C12 C4 122.1(2) . . ?
C6 C10 C11 115.5(2) . . ?
C9 C10 C6 118.4(2) . . ?
C9 C10 C11 126.1(2) . . ?
C5 C4 C12 116.9(2) . . ?
C3 C4 C12 124.3(3) . . ?
C3 C4 C5 118.8(3) . . ?
N1 C5 C6 117.2(2) . . ?
N1 C5 C4 122.3(2) . . ?
C4 C5 C6 120.5(2) . . ?
C43 C38 O1 119.7(2) . . ?
C39 C38 O1 118.4(2) . . ?
C39 C38 C43 121.9(3) . . ?
O1 C37 C32 115.9(2) . . ?
C36 C37 O1 122.3(2) . . ?
C36 C37 C32 121.8(2) . . ?
C21 C20 P1 118.0(2) . . ?
C25 C20 P1 123.9(2) . . ?
C25 C20 C21 118.1(3) . . ?
C27 C26 P1 118.0(2) . . ?
C27 C26 C31 118.8(3) . . ?
C31 C26 P1 123.1(2) . . ?
C37 C32 P1 117.45(19) . . ?
C33 C32 P1 124.2(2) . . ?
C33 C32 C37 117.8(2) . . ?
C49 C44 P2 123.4(2) . . ?
C45 C44 P2 117.1(2) . . ?
C45 C44 C49 119.4(3) . . ?
C38 C43 P2 121.2(2) . . ?
C38 C43 C42 117.2(3) . . ?
C42 C43 P2 121.7(2) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
N4 C13 N3 112.7(2) . . ?
N4 C13 C14 122.4(3) . . ?
N3 C13 C14 124.9(3) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C51 C50 P2 123.1(2) . . ?
C51 C50 C55 118.9(3) . . ?
C55 C50 P2 117.9(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
N2 C7 H7 118.3 . . ?
N2 C7 C8 123.3(2) . . ?
C8 C7 H7 118.3 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(3) . . ?
C2 C1 H1 118.2 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.6(3) . . ?
C48 C49 H49 120.2 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(3) . . ?
C54 C53 H53 120.3 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C19 C14 C13 118.6(3) . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 C19 119.4(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
O2 C19 C14 123.3(3) . . ?
O2 C19 C18 118.4(3) . . ?
C18 C19 C14 118.3(4) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 H48 119.7 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
F3 B1 F1 107.4(4) . . ?
F2 B1 F3 113.1(4) . . ?
F2 B1 F4 112.4(4) . . ?
F2 B1 F1 104.7(5) . . ?
F4 B1 F3 112.1(5) . . ?
F4 B1 F1 106.3(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 83.4 16.6 ?
2 0.242 0.719 0.209 11.6 0.0 ?
3 0.222 0.911 0.639 9.0 0.0 ?
4 0.258 0.219 0.291 11.6 0.0 ?
5 0.278 0.411 0.861 9.0 0.0 ?
6 0.500 0.000 0.000 83.4 16.5 ?
7 0.722 0.589 0.139 9.0 0.0 ?
8 0.742 0.781 0.709 11.6 0.0 ?
9 0.758 0.281 0.791 11.6 0.0 ?
10 0.778 0.089 0.361 9.0 0.0 ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.787
####################################################################### 
# 
# 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_13072_rav-303
_database_code_depnum_ccdc_archive 'CCDC 1953636'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H39 Br Cu N4 O2 P2, B F4'
_chemical_formula_sum            'C55 H39 B Br Cu F4 N4 O2 P2'
_chemical_formula_weight         1080.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H39 B1 Br1 Cu1 F4 N4 O2 P2'
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'
Br Br -0.6763 1.2805 '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'
F F 0.0727 0.0534 '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                   13.1619(3)
_cell_length_b                   14.2651(2)
_cell_length_c                   14.9940(3)
_cell_angle_alpha                100.1100(10)
_cell_angle_beta                 103.415(2)
_cell_angle_gamma                111.011(2)
_cell_volume                     2450.37(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17061
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      70.2910
_cell_measurement_theta_min      3.1580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.577
_diffrn_reflns_theta_min         3.161
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -26.00   0.50    1.50    --  -38.95 123.00  74.00   50
  2  ω    -83.00 -56.00   0.50    1.50    --  -38.95 148.00-121.00   54
  3  ω     18.00  94.00   0.50    1.50    --   38.95-148.00-170.00  152
  4  ω      1.00  48.00   0.50    1.50    --   38.95-123.00  -5.00   94
  5  ω     60.00  85.00   0.50    8.00    --  100.00-148.00-170.00   50
  6  ω     92.00 125.00   0.50    8.00    --  100.00 123.00  74.00   66
  7  ω     86.00 111.00   0.50    8.00    --  100.00 148.00-121.00   50
  8  ω     70.00  96.00   0.50    8.00    --  100.00-123.00  -5.00   52
  9  ω   -100.00 -72.00   0.50    1.50    --  -38.95 -77.00 -60.00   56
 10  ω    -91.00 -18.00   0.50    1.50    --  -38.95 138.00 150.00  146
 11  ω     -6.00  25.00   0.50    1.50    --  -38.95  77.00  60.00   62
 12  ω    -33.00  29.00   0.50    1.50    --  -38.95  32.00-150.00  124
 13  ω   -102.00 -45.00   0.50    1.50    --  -38.95 -54.00 150.00  114
 14  ω    -56.00 -19.00   0.50    1.50    --  -38.95 -77.00 -60.00   74
 15  ω    -64.00 -12.00   0.50    1.50    --  -38.95  77.00  60.00  104
 16  ω    -98.00 -16.00   0.50    1.50    --  -38.95 -65.00-180.00  164
 17  ω    -14.00  12.00   0.50    1.50    --   38.95 -43.00 -30.00   52
 18  ω     41.00  66.00   0.50    1.50    --   38.95  65.00-150.00   50
 19  ω     24.00  54.00   0.50    1.50    --   38.95 -43.00 -30.00   60
 20  ω     24.00  94.00   0.50    1.50    --   38.95  54.00 -90.00  140
 21  ω     73.00 101.00   0.50    1.50    --   38.95  32.00 -30.00   56
 22  ω     31.00  56.00   0.50    1.50    --   38.95 -43.00-180.00   50
 23  ω     26.00 105.00   0.50    1.50    --   38.95  32.00 120.00  158
 24  ω     53.00  82.00   0.50    1.50    --   38.95-138.00  60.00   58
 25  ω     16.00 102.00   0.50    1.50    --   38.95  65.00 120.00  172
 26  ω     72.00 103.00   0.50    1.50    --   38.95  65.00-150.00   62
 27  ω     41.00  67.00   0.50    1.50    --   38.95  32.00 -30.00   52
 28  ω     26.00  83.00   0.50    1.50    --   38.95  32.00  60.00  114
 29  ω     11.00  46.00   0.50    1.50    --   38.95-138.00  60.00   70
 30  ω     51.00  77.00   0.50    1.50    --   38.95-138.00-150.00   52
 31  ω    -23.00   3.00   0.50    1.50    --   38.95 -43.00-180.00   52
 32  ω     70.00 105.00   0.50    8.00    --  100.00  15.00   0.00   70
 33  ω     83.00 108.00   0.50    8.00    --  100.00  45.00 -30.00   50
 34  ω    118.00 151.00   0.50    8.00    --  100.00  93.00-120.00   66
 35  ω     99.00 124.00   0.50    8.00    --  100.00 -77.00 150.00   50
 36  ω     52.00 122.00   0.50    8.00    --  100.00-133.00 120.00  140
 37  ω     54.00 118.00   0.50    8.00    --  100.00 -45.00 -60.00  128
 38  ω    111.00 156.00   0.50    8.00    --  100.00  15.00   0.00   90
 39  ω     31.00 101.00   0.50    8.00    --  100.00-111.00-120.00  140
 40  ω     34.00 106.00   0.50    8.00    --  100.00 -37.00  90.00  144
 41  ω     72.00  97.00   0.50    8.00    --  100.00-111.00-180.00   50
 42  ω     56.00  94.00   0.50    8.00    --  100.00 -93.00 120.00   76
 43  ω    131.00 156.00   0.50    8.00    --  100.00 133.00   0.00   50
 44  ω     81.00 132.00   0.50    8.00    --  100.00  53.00 -90.00  102
 45  ω     43.00  78.00   0.50    8.00    --  100.00 -77.00 150.00   70
 46  ω     34.00  60.00   0.50    8.00    --  100.00 -69.00 -30.00   52
 47  ω     46.00 118.00   0.50    8.00    --  100.00-133.00  90.00  144
 48  ω     32.00 109.00   0.50    8.00    --  100.00-111.00 120.00  154
 49  ω     35.00  61.00   0.50    8.00    --  100.00 -61.00-150.00   52
 50  ω     85.00 110.00   0.50    8.00    --  100.00 -61.00  90.00   50
 51  ω     35.00  77.00   0.50    8.00    --  100.00 -61.00  90.00   84
 52  ω    107.00 141.00   0.50    8.00    --  100.00  53.00  60.00   68
 53  ω     81.00 130.00   0.50    8.00    --  100.00  93.00 -60.00   98
 54  ω     69.00 124.00   0.50    8.00    --  100.00 133.00   0.00  110
 55  ω     36.00 123.00   0.50    8.00    --  100.00-133.00 -30.00  174
 56  ω     34.00 105.00   0.50    8.00    --  100.00-111.00 -30.00  142
 57  ω     34.00  83.00   0.50    8.00    --  100.00 -69.00 -60.00   98
 58  ω     87.00 142.00   0.50    8.00    --  100.00  37.00   0.00  110
 59  ω     83.00 108.00   0.50    8.00    --  100.00 -93.00-150.00   50
 60  ω     74.00 156.00   0.50    8.00    --  100.00  77.00   0.00  164
 61  ω    103.00 141.00   0.50    8.00    --  100.00 111.00   0.00   76
 62  ω    108.00 157.00   0.50    8.00    --  100.00  30.00 -90.00   98
 63  ω     65.00  90.00   0.50    8.00    --  100.00 -45.00 -30.00   50
 64  ω    112.00 156.00   0.50    8.00    --  100.00  45.00 -30.00   88
 65  ω     81.00 148.00   0.50    8.00    --  100.00  22.00 150.00  134
 66  ω     96.00 121.00   0.50    8.00    --  100.00  69.00-180.00   50
 67  ω     59.00  84.00   0.50    8.00    --  100.00 -86.00 -60.00   50
 68  ω     59.00  84.00   0.50    8.00    --  100.00 -30.00 -60.00   50
 69  ω     89.00 122.00   0.50    8.00    --  100.00 -61.00 150.00   66
 70  ω     85.00 123.00   0.50    8.00    --  100.00-133.00-120.00   76
 71  ω     63.00 114.00   0.50    8.00    --  100.00 -30.00-120.00  102
 72  ω     31.00  59.00   0.50    8.00    --  100.00 -30.00-120.00   56
 73  ω     99.00 125.00   0.50    8.00    --  100.00 -86.00 -90.00   52
 74  ω     76.00 126.00   0.50    8.00    --  100.00  77.00  60.00  100
 75  ω     79.00 106.00   0.50    8.00    --  100.00 -69.00 -30.00   54
 76  ω     85.00 110.00   0.50    8.00    --  100.00  93.00 -30.00   50
 77  ω     37.00  62.00   0.50    8.00    --  100.00 -15.00  60.00   50
 78  ω     66.00 127.00   0.50    8.00    --  100.00 -15.00  60.00  122
 79  ω     76.00 146.00   0.50    8.00    --  100.00  69.00  30.00  140
 80  ω     35.00  60.00   0.50    1.50    --   38.95  77.00-180.00   50
 81  ω    -43.00 -18.00   0.50    1.50    --    8.00 126.00  27.48   50
 82  ω    -39.00  -7.00   0.50    1.50    --    8.00 124.00 156.21   64
 83  ω    -10.00  15.00   0.50    1.50    --   28.00 104.00 139.06   50
 84  ω     -7.00  18.00   0.50    1.50    --   28.00  99.00   4.22   50
 85  ω     -9.00  16.00   0.50    1.50    --   28.00 102.00 -93.27   50
 86  ω      5.00  30.00   0.50    1.50    --   36.00  89.00  29.70   50
 87  ω      6.00  31.00   0.50    1.50    --   36.00  87.00 -76.91   50
 88  ω      4.00  29.00   0.50    1.50    --   36.00  90.00 154.41   50
 89  ω      5.00  30.00   0.50    1.50    --   36.00  88.00 -28.57   50
 90  ω      6.00  31.00   0.50    1.50    --   36.00  86.00 139.06   50
 91  ω      6.00  31.00   0.50    1.50    --   36.00  86.00-141.96   50
 92  ω      5.00  30.00   0.50    1.50    --   36.00  89.00  82.77   50
 93  ω     10.00  35.00   0.50    1.50    --   38.95  84.00-161.62   50
 94  ω     11.00  36.00   0.50    1.50    --   40.00  84.00 -97.08   50
 95  ω     17.00  42.00   0.50    1.50    --   44.00  79.00 149.10   50
 96  ω     16.00  41.00   0.50    1.50    --   44.00  81.00   5.17   50
 97  ω     16.00  41.00   0.50    1.50    --   44.00  82.00 178.11   50
 98  ω     16.00  41.00   0.50    1.50    --   44.00  82.00 -33.96   50
 99  ω     16.00  41.00   0.50    1.50    --   44.00  81.00  40.31   50
100  ω     16.00  41.00   0.50    1.50    --   44.00  81.00 111.58   50
101  ω     16.00  41.00   0.50    1.50    --   44.00  80.00 -68.84   50
102  ω     16.00  41.00   0.50    1.50    --   44.00  81.00-144.37   50
103  ω     16.00  41.00   0.50    1.50    --   44.00  80.00  87.14   50
104  ω     27.00  53.00   0.50    1.50    --   52.00  76.00  45.89   52
105  ω     26.00  52.00   0.50    1.50    --   52.00  75.00  -0.50   52
106  ω     29.00  55.00   0.50    1.50    --   52.00  76.00 -35.77   52
107  ω     29.00  55.00   0.50    1.50    --   56.00  77.00 163.27   52
108  ω     29.00  55.00   0.50    1.50    --   56.00  77.00-121.41   52
109  ω     30.00  56.00   0.50    1.50    --   56.00  75.00 120.60   52
110  ω     32.00  59.00   0.50    1.50    --   56.00  69.00  80.43   54
111  ω     34.00  59.00   0.50    1.50    --   60.00  75.00  16.21   50
112  ω     35.00  61.00   0.50    1.50    --   60.00  70.00-164.14   52
113  ω     35.00  61.00   0.50    1.50    --   60.00  74.00-112.39   52
114  ω     79.00 105.00   0.50    1.50    --   64.00  77.00 136.02   52
115  ω     37.00  63.00   0.50    1.50    --   64.00  77.00 136.02   52
116  ω     39.00  65.00   0.50    1.50    --   64.00  71.00  88.57   52
117  ω     39.00  65.00   0.50    1.50    --   64.00  73.00-152.19   52
118  ω     37.00  63.00   0.50    1.50    --   64.00  77.00 -79.61   52
119  ω     43.00  93.00   0.50    1.50    --   68.00  76.00 -97.95  100
120  ω     46.00  72.00   0.50    1.50    --   68.00  75.00  23.73   52
121  ω     88.00 122.00   0.50    1.50    --   68.00  75.00  23.73   68
122  ω     47.00  73.00   0.50    8.00    --   72.00  77.00  90.16   52
123  ω    106.00 132.00   0.50    8.00    --   72.00  72.00-128.97   52
124  ω     46.00  72.00   0.50    8.00    --   72.00  75.00 -64.64   52
125  ω     47.00  73.00   0.50    8.00    --   72.00  72.00-128.97   52
126  ω     47.00  73.00   0.50    8.00    --   72.00  74.00 -27.71   52
127  ω    113.00 139.00   0.50    8.00    --   72.00  76.00 -49.75   52
128  ω     46.00  72.00   0.50    8.00    --   72.00  76.00 -49.75   52
129  ω     46.00  72.00   0.50    8.00    --   72.00  74.00 149.84   52
130  ω     45.00  71.00   0.50    8.00    --   72.00  77.00   5.86   52
131  ω     57.00  83.00   0.50    8.00    --   80.00  65.00-109.85   52
132  ω    108.00 144.00   0.50    8.00    --   80.00  70.00-171.07   72
133  ω     55.00  96.00   0.50    8.00    --   80.00  70.00-171.07   82
134  ω     56.00  82.00   0.50    8.00    --   80.00  68.00  60.07   52
135  ω     57.00  82.00   0.50    8.00    --   80.00  66.00 175.02   50
136  ω     58.00  89.00   0.50    8.00    --   84.00  74.00  56.75   62
137  ω     96.00 108.50   0.50    8.00    --   84.00  72.00  74.43   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0922859000
_diffrn_orient_matrix_UB_12      0.0822026000
_diffrn_orient_matrix_UB_13      0.0915022000
_diffrn_orient_matrix_UB_21      -0.0494404000
_diffrn_orient_matrix_UB_22      -0.0699015000
_diffrn_orient_matrix_UB_23      0.0606759000
_diffrn_orient_matrix_UB_31      0.0810262000
_diffrn_orient_matrix_UB_32      -0.0540595000
_diffrn_orient_matrix_UB_33      -0.0094125000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8064
_reflns_number_total             9295
_reflns_odcompleteness_completeness 95.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.073
_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     632
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0455
_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)+(0.0662P)²+2.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C15(H15), C1(H1), C39(H39), C2(H2A), C9(H9), C8(H8), C7(H7), C31(H31),
  C42(H42), C18(H18), C17(H17), C40(H40), C51(H51), C41(H41), C29(H29), C3(H3A),
  C30(H30), C49(H49), C45(H45), C47(H47), C28(H28), C21(H21), C46(H46),
 C56(H56), C33(H33), C48(H48), C22(H22), C52(H52), C37(H37), C34(H34), C53(H53),
  C25(H25), C35(H35), C54(H54), C36(H36), C23(H23), C24(H24)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.16108(3) 0.13821(2) 0.68806(2) 0.04064(11) Uani 1 1 d . . . . .
Cu1 Cu 0.85009(3) 0.22985(3) 0.26084(3) 0.02591(11) Uani 1 1 d . . . . .
P2 P 1.02276(6) 0.24715(5) 0.25828(5) 0.02464(15) Uani 1 1 d . . . . .
P1 P 0.76186(6) 0.30092(5) 0.16048(5) 0.02667(15) Uani 1 1 d . . . . .
O1 O 1.01504(15) 0.44229(13) 0.24307(12) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.21467(17) -0.15523(14) 0.38038(14) 0.0316(4) Uani 1 1 d . . . . .
H2 H 0.276056 -0.128384 0.370707 0.047 Uiso 1 1 calc GR . . . .
F1S F 0.50128(19) 0.32682(17) 0.62188(18) 0.0685(7) Uani 1 1 d . . . . .
N1 N 0.72338(19) 0.08964(17) 0.25533(16) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.81406(19) 0.27927(17) 0.38236(16) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.47763(19) 0.15110(17) 0.49279(16) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.483688 0.202600 0.536444 0.034 Uiso 1 1 calc R . . . .
F2S F 0.6810(2) 0.4001(2) 0.72520(16) 0.0665(6) Uani 1 1 d . . . . .
F3S F 0.5598(2) 0.47769(17) 0.73401(17) 0.0699(7) Uani 1 1 d . . . . .
N4 N 0.40688(19) -0.00860(17) 0.39148(16) 0.0298(5) Uani 1 1 d . . . . .
C38 C 1.0484(2) 0.4036(2) 0.16813(18) 0.0262(5) Uani 1 1 d . . . . .
C6 C 0.7147(2) 0.2086(2) 0.38486(18) 0.0258(5) Uani 1 1 d . . . . .
C43 C 1.0664(2) 0.3132(2) 0.17129(18) 0.0263(5) Uani 1 1 d . . . . .
C11 C 0.5540(2) 0.1518(2) 0.44401(19) 0.0284(5) Uani 1 1 d . . . . .
C5 C 0.6658(2) 0.1052(2) 0.31695(18) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.5092(2) 0.0530(2) 0.38170(19) 0.0286(5) Uani 1 1 d . . . . .
C10 C 0.6605(2) 0.2334(2) 0.45113(19) 0.0271(5) Uani 1 1 d . . . . .
C27 C 0.9481(2) 0.4979(2) 0.22572(18) 0.0271(5) Uani 1 1 d . . . . .
C4 C 0.5655(2) 0.0253(2) 0.31685(19) 0.0287(6) Uani 1 1 d . . . . .
C19 C 0.2063(2) -0.0855(2) 0.44888(19) 0.0286(5) Uani 1 1 d . . . . .
C15 C 0.2740(2) 0.0856(2) 0.5607(2) 0.0317(6) Uani 1 1 d . . . . .
H15 H 0.327949 0.154641 0.588148 0.038 Uiso 1 1 calc R . . . .
C44 C 1.0355(2) 0.1240(2) 0.22205(19) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.2895(2) 0.0186(2) 0.49005(19) 0.0284(5) Uani 1 1 d . . . . .
C50 C 1.1412(2) 0.3209(2) 0.3686(2) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.6845(2) -0.0062(2) 0.1968(2) 0.0314(6) Uani 1 1 d . . . . .
H1 H 0.723382 -0.017169 0.154415 0.038 Uiso 1 1 calc R . . . .
C39 C 1.0660(2) 0.4514(2) 0.0977(2) 0.0303(6) Uani 1 1 d . . . . .
H39 H 1.051132 0.510175 0.095876 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3906(2) 0.0535(2) 0.45899(19) 0.0296(6) Uani 1 1 d . . . . .
F4S F 0.5282(3) 0.3267(3) 0.7749(3) 0.1002(10) Uani 1 1 d . . . . .
C2 C 0.5888(3) -0.0909(2) 0.1956(2) 0.0339(6) Uani 1 1 d . . . . .
H2A H 0.566370 -0.157008 0.154844 0.041 Uiso 1 1 calc R . . . .
C9 C 0.7147(2) 0.3336(2) 0.51731(19) 0.0308(6) Uani 1 1 d . . . . .
H9 H 0.682140 0.351926 0.562536 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8162(2) 0.4036(2) 0.5140(2) 0.0340(6) Uani 1 1 d . . . . .
H8 H 0.853635 0.470149 0.557287 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8629(2) 0.3742(2) 0.4450(2) 0.0317(6) Uani 1 1 d . . . . .
H7 H 0.931081 0.422993 0.442703 0.038 Uiso 1 1 calc R . . . .
C31 C 0.7650(3) 0.5038(2) 0.1726(2) 0.0336(6) Uani 1 1 d . . . . .
H31 H 0.685421 0.470468 0.146328 0.040 Uiso 1 1 calc R . . . .
C26 C 0.8286(2) 0.4439(2) 0.18734(18) 0.0288(5) Uani 1 1 d . . . . .
C20 C 0.6144(2) 0.2719(2) 0.1598(2) 0.0318(6) Uani 1 1 d . . . . .
C42 C 1.1094(2) 0.2757(2) 0.1029(2) 0.0320(6) Uani 1 1 d . . . . .
H42 H 1.124300 0.216939 0.104437 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1098(2) -0.1199(2) 0.4787(2) 0.0309(6) Uani 1 1 d . . . . .
H18 H 0.054632 -0.188472 0.451289 0.037 Uiso 1 1 calc R . . . .
C17 C 0.0953(2) -0.0535(2) 0.5483(2) 0.0324(6) Uani 1 1 d . . . . .
H17 H 0.030501 -0.076665 0.567564 0.039 Uiso 1 1 calc R . . . .
C40 C 1.1062(3) 0.4108(2) 0.0293(2) 0.0340(6) Uani 1 1 d . . . . .
H40 H 1.117128 0.441975 -0.019249 0.041 Uiso 1 1 calc R . . . .
C51 C 1.1219(3) 0.3130(2) 0.4550(2) 0.0356(6) Uani 1 1 d . . . . .
H51 H 1.048482 0.272919 0.455092 0.043 Uiso 1 1 calc R . . . .
C41 C 1.1301(3) 0.3243(2) 0.0330(2) 0.0352(6) Uani 1 1 d . . . . .
H41 H 1.159996 0.299163 -0.011369 0.042 Uiso 1 1 calc R . . . .
C29 C 0.9374(3) 0.6630(2) 0.2365(2) 0.0352(6) Uani 1 1 d . . . . .
H29 H 0.972898 0.735775 0.253329 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5279(2) -0.0757(2) 0.2553(2) 0.0330(6) Uani 1 1 d . . . . .
H3A H 0.463122 -0.130954 0.255212 0.040 Uiso 1 1 calc R . . . .
C32 C 0.7509(2) 0.2543(2) 0.0363(2) 0.0332(6) Uani 1 1 d . . . . .
C30 C 0.8196(3) 0.6118(2) 0.1966(2) 0.0368(6) Uani 1 1 d . . . . .
H30 H 0.776400 0.650366 0.185742 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1788(2) 0.0487(2) 0.5894(2) 0.0316(6) Uani 1 1 d . . . . .
C49 C 1.1168(3) 0.0974(2) 0.2753(2) 0.0349(6) Uani 1 1 d . . . . .
H49 H 1.170983 0.144818 0.332316 0.042 Uiso 1 1 calc R . . . .
C45 C 0.9550(3) 0.0508(2) 0.1365(2) 0.0332(6) Uani 1 1 d . . . . .
H45 H 0.900038 0.067538 0.100118 0.040 Uiso 1 1 calc R . . . .
C47 C 1.0385(3) -0.0708(2) 0.1596(2) 0.0383(7) Uani 1 1 d . . . . .
H47 H 1.040170 -0.135430 0.138988 0.046 Uiso 1 1 calc R . . . .
C28 C 1.0032(3) 0.6066(2) 0.25172(19) 0.0314(6) Uani 1 1 d . . . . .
H28 H 1.082742 0.640824 0.278794 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5946(3) 0.3158(2) 0.2404(2) 0.0381(7) Uani 1 1 d . . . . .
H21 H 0.656483 0.365328 0.292049 0.046 Uiso 1 1 calc R . . . .
C46 C 0.9562(3) -0.0459(2) 0.1054(2) 0.0360(6) Uani 1 1 d . . . . .
H46 H 0.902176 -0.093980 0.048629 0.043 Uiso 1 1 calc R . . . .
C56 C 1.2508(3) 0.3850(3) 0.3697(2) 0.0394(7) Uani 1 1 d . . . . .
H56 H 1.264399 0.392053 0.312575 0.047 Uiso 1 1 calc R . . . .
C33 C 0.7521(3) 0.3125(2) -0.0273(2) 0.0402(7) Uani 1 1 d . . . . .
H33 H 0.750452 0.377605 -0.009510 0.048 Uiso 1 1 calc R . . . .
C48 C 1.1174(3) 0.0003(3) 0.2438(2) 0.0412(7) Uani 1 1 d . . . . .
H48 H 1.171966 -0.016888 0.280078 0.049 Uiso 1 1 calc R . . . .
C22 C 0.4847(3) 0.2876(3) 0.2456(3) 0.0468(8) Uani 1 1 d . . . . .
H22 H 0.472983 0.319285 0.299701 0.056 Uiso 1 1 calc R . . . .
C52 C 1.2116(3) 0.3645(3) 0.5414(2) 0.0461(8) Uani 1 1 d . . . . .
H52 H 1.198581 0.357614 0.598781 0.055 Uiso 1 1 calc R . . . .
C37 C 0.7464(3) 0.1541(3) 0.0066(2) 0.0430(7) Uani 1 1 d . . . . .
H37 H 0.742323 0.112421 0.048039 0.052 Uiso 1 1 calc R . . . .
C34 C 0.7556(3) 0.2753(3) -0.1185(2) 0.0455(8) Uani 1 1 d . . . . .
H34 H 0.757861 0.316004 -0.160833 0.055 Uiso 1 1 calc R . . . .
C53 C 1.3202(3) 0.4260(3) 0.5411(2) 0.0516(9) Uani 1 1 d . . . . .
H53 H 1.380675 0.459452 0.598398 0.062 Uiso 1 1 calc R . . . .
C25 C 0.5205(3) 0.1966(3) 0.0837(3) 0.0533(9) Uani 1 1 d . . . . .
H25 H 0.531319 0.165571 0.028833 0.064 Uiso 1 1 calc R . . . .
C35 C 0.7558(3) 0.1790(3) -0.1452(2) 0.0497(9) Uani 1 1 d . . . . .
H35 H 0.761218 0.155205 -0.205074 0.060 Uiso 1 1 calc R . . . .
C54 C 1.3392(3) 0.4380(3) 0.4558(3) 0.0499(8) Uani 1 1 d . . . . .
H54 H 1.411551 0.481724 0.456340 0.060 Uiso 1 1 calc R . . . .
C36 C 0.7481(4) 0.1165(3) -0.0845(2) 0.0558(10) Uani 1 1 d . . . . .
H36 H 0.744088 0.049418 -0.104590 0.067 Uiso 1 1 calc R . . . .
C23 C 0.3927(3) 0.2127(4) 0.1708(3) 0.0615(10) Uani 1 1 d . . . . .
H23 H 0.318642 0.192160 0.174524 0.074 Uiso 1 1 calc R . . . .
C24 C 0.4110(3) 0.1685(4) 0.0906(3) 0.0752(14) Uani 1 1 d . . . . .
H24 H 0.348481 0.118518 0.039633 0.090 Uiso 1 1 calc R . . . .
B1S B 0.5670(4) 0.3828(3) 0.7147(3) 0.0465(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C16 1.893(3) . ?
Cu1 P2 2.2067(7) . ?
Cu1 P1 2.2825(8) . ?
Cu1 N1 2.068(2) . ?
Cu1 N2 2.057(2) . ?
P2 C43 1.820(3) . ?
P2 C44 1.824(3) . ?
P2 C50 1.814(3) . ?
P1 C26 1.832(3) . ?
P1 C20 1.830(3) . ?
P1 C32 1.817(3) . ?
O1 C38 1.394(3) . ?
O1 C27 1.393(3) . ?
O2 H2 0.8200 . ?
O2 C19 1.352(3) . ?
F1S B1S 1.371(5) . ?
N1 C5 1.360(3) . ?
N1 C1 1.330(3) . ?
N2 C6 1.349(3) . ?
N2 C7 1.334(3) . ?
N3 H3 0.8600 . ?
N3 C11 1.371(3) . ?
N3 C13 1.360(3) . ?
F2S B1S 1.396(5) . ?
F3S B1S 1.375(5) . ?
N4 C12 1.377(4) . ?
N4 C13 1.333(3) . ?
C38 C43 1.399(4) . ?
C38 C39 1.373(4) . ?
C6 C5 1.455(3) . ?
C6 C10 1.416(4) . ?
C43 C42 1.397(4) . ?
C11 C12 1.376(4) . ?
C11 C10 1.431(4) . ?
C5 C4 1.401(4) . ?
C12 C4 1.435(4) . ?
C10 C9 1.407(4) . ?
C27 C26 1.398(4) . ?
C27 C28 1.390(4) . ?
C4 C3 1.407(4) . ?
C19 C14 1.408(4) . ?
C19 C18 1.396(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.401(4) . ?
C15 C16 1.374(4) . ?
C44 C49 1.388(4) . ?
C44 C45 1.401(4) . ?
C14 C13 1.458(4) . ?
C50 C51 1.392(4) . ?
C50 C56 1.398(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(4) . ?
F4S B1S 1.375(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.397(4) . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C31 C26 1.404(4) . ?
C31 C30 1.383(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.396(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.380(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.391(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.396(4) . ?
C41 H41 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C29 C28 1.387(4) . ?
C3 H3A 0.9300 . ?
C32 C33 1.370(4) . ?
C32 C37 1.396(4) . ?
C30 H30 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.385(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.388(4) . ?
C47 C48 1.374(5) . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C46 H46 0.9300 . ?
C56 H56 0.9300 . ?
C56 C54 1.386(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(4) . ?
C48 H48 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.374(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.386(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.385(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(5) . ?
C54 H54 0.9300 . ?
C36 H36 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 115.90(3) . . ?
N1 Cu1 P2 122.99(7) . . ?
N1 Cu1 P1 106.14(7) . . ?
N2 Cu1 P2 124.10(7) . . ?
N2 Cu1 P1 100.10(7) . . ?
N2 Cu1 N1 81.11(9) . . ?
C43 P2 Cu1 112.32(9) . . ?
C43 P2 C44 102.78(12) . . ?
C44 P2 Cu1 114.75(9) . . ?
C50 P2 Cu1 117.05(9) . . ?
C50 P2 C43 103.97(13) . . ?
C50 P2 C44 104.42(12) . . ?
C26 P1 Cu1 116.31(9) . . ?
C20 P1 Cu1 112.43(10) . . ?
C20 P1 C26 103.57(13) . . ?
C32 P1 Cu1 113.79(10) . . ?
C32 P1 C26 104.12(13) . . ?
C32 P1 C20 105.44(13) . . ?
C27 O1 C38 117.7(2) . . ?
C19 O2 H2 109.5 . . ?
C5 N1 Cu1 110.90(17) . . ?
C1 N1 Cu1 130.85(19) . . ?
C1 N1 C5 117.9(2) . . ?
C6 N2 Cu1 111.41(16) . . ?
C7 N2 Cu1 128.59(19) . . ?
C7 N2 C6 118.8(2) . . ?
C11 N3 H3 126.5 . . ?
C13 N3 H3 126.5 . . ?
C13 N3 C11 107.0(2) . . ?
C13 N4 C12 105.0(2) . . ?
O1 C38 C43 114.8(2) . . ?
C39 C38 O1 123.3(2) . . ?
C39 C38 C43 121.9(2) . . ?
N2 C6 C5 117.0(2) . . ?
N2 C6 C10 121.7(2) . . ?
C10 C6 C5 121.3(2) . . ?
C38 C43 P2 117.9(2) . . ?
C42 C43 P2 124.3(2) . . ?
C42 C43 C38 117.6(2) . . ?
N3 C11 C12 106.2(2) . . ?
N3 C11 C10 130.7(2) . . ?
C12 C11 C10 123.1(2) . . ?
N1 C5 C6 116.8(2) . . ?
N1 C5 C4 122.0(2) . . ?
C4 C5 C6 121.2(2) . . ?
N4 C12 C4 128.1(2) . . ?
C11 C12 N4 110.0(2) . . ?
C11 C12 C4 121.9(3) . . ?
C6 C10 C11 115.7(2) . . ?
C9 C10 C6 118.3(2) . . ?
C9 C10 C11 126.0(2) . . ?
O1 C27 C26 119.5(2) . . ?
C28 C27 O1 118.1(2) . . ?
C28 C27 C26 122.3(2) . . ?
C5 C4 C12 116.7(2) . . ?
C5 C4 C3 118.6(2) . . ?
C3 C4 C12 124.7(3) . . ?
O2 C19 C14 123.0(2) . . ?
O2 C19 C18 117.4(2) . . ?
C18 C19 C14 119.5(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C49 C44 P2 124.2(2) . . ?
C49 C44 C45 118.5(3) . . ?
C45 C44 P2 117.2(2) . . ?
C19 C14 C13 119.1(2) . . ?
C15 C14 C19 119.2(2) . . ?
C15 C14 C13 121.7(2) . . ?
C51 C50 P2 118.6(2) . . ?
C51 C50 C56 119.1(3) . . ?
C56 C50 P2 122.3(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(3) . . ?
C2 C1 H1 118.2 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
N3 C13 C14 125.4(2) . . ?
N4 C13 N3 111.8(2) . . ?
N4 C13 C14 122.8(2) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2A 120.4 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.6 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.4(2) . . ?
C7 C8 H8 120.3 . . ?
N2 C7 C8 122.8(3) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C26 120.7(3) . . ?
C27 C26 P1 119.7(2) . . ?
C27 C26 C31 117.2(3) . . ?
C31 C26 P1 123.1(2) . . ?
C21 C20 P1 119.9(2) . . ?
C21 C20 C25 118.4(3) . . ?
C25 C20 P1 121.2(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C33 C32 P1 124.3(2) . . ?
C33 C32 C37 118.8(3) . . ?
C37 C32 P1 116.8(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C15 C16 Br1 119.5(2) . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 Br1 118.9(2) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.9(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.7 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C45 C46 C47 119.5(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C50 C56 H56 119.9 . . ?
C54 C56 C50 120.1(3) . . ?
C54 C56 H56 119.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 120.9(3) . . ?
C47 C48 H48 119.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.2 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C56 C54 C53 120.3(3) . . ?
C56 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.3 . . ?
F1S B1S F2S 108.6(3) . . ?
F1S B1S F3S 108.9(3) . . ?
F1S B1S F4S 109.3(4) . . ?
F3S B1S F2S 109.1(3) . . ?
F4S B1S F2S 110.0(3) . . ?
F4S B1S F3S 110.9(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 155.0 33.0 ?

_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 2.295
_oxdiff_exptl_absorpt_empirical_full_min 0.701
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_8344-11196_rav-249
_database_code_depnum_ccdc_archive 'CCDC 1941885'
loop_
_audit_author_name
_audit_author_address
'Anton Rozhkov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2019-07-20 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H39 Cl Cu N4 O2 P2, C H2 Cl2, B F4'
_chemical_formula_sum            'C56 H41 B Cl3 Cu F4 N4 O2 P2'
_chemical_formula_weight         1120.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 B Cu F4 N4 O2 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   17.4377(5)
_cell_length_b                   15.4971(3)
_cell_length_c                   20.1990(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.279(2)
_cell_angle_gamma                90
_cell_volume                     5443.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10361
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.3730
_cell_measurement_theta_min      3.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43848
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   35.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   38.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00   47.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241    0.0000  -30.0000 134

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   39.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00  -23.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241    0.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   49.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   38.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -97.00  -67.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega  -98.00  -73.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000    0.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0219559000
_diffrn_orient_matrix_UB_12      -0.0281332000
_diffrn_orient_matrix_UB_13      0.0216550000
_diffrn_orient_matrix_UB_21      -0.0249448000
_diffrn_orient_matrix_UB_22      0.0084764000
_diffrn_orient_matrix_UB_23      0.0254153000
_diffrn_orient_matrix_UB_31      -0.0236494000
_diffrn_orient_matrix_UB_32      -0.0350909000
_diffrn_orient_matrix_UB_33      -0.0111925000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9940
_reflns_number_total             12469
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         1.524
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.028
_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)+(0.0716P)²+15.6689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C7(H7), C27(H27), C8(H8), C1(H1), C9(H9), C31(H31), C39(H39),
 C28(H28), C49(H49), C2(H2A), C55(H55), C3(H3A), C29(H29), C51(H51), C21(H21),
 C30(H30), C48(H48), C42(H42), C33(H33), C15(H15), C17(H17), C18(H18), C36(H36),
  C53(H53), C54(H54), C52(H52), C25(H25), C45(H45), C40(H40), C34(H34),
 C35(H35), C47(H47), C41(H41), C46(H46), C22(H22), C24(H24), C23(H23)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28292(2) 0.13239(2) 0.48846(2) 0.01651(10) Uani 1 1 d . . . . .
P2 P 0.23663(4) 0.03929(5) 0.55784(4) 0.01674(16) Uani 1 1 d . . . . .
P1 P 0.26143(5) 0.09675(5) 0.37816(4) 0.01814(16) Uani 1 1 d . . . . .
Cl1 Cl 0.79159(6) 0.60963(7) 0.37056(5) 0.0414(2) Uani 1 1 d . . . . .
Cl1S Cl 1.03572(9) 0.37922(14) 0.54354(11) 0.0975(6) Uani 1 1 d . . . . .
Cl2S Cl 0.89400(14) 0.38840(14) 0.62281(13) 0.1220(9) Uani 1 1 d . . . . .
O1 O 0.28504(12) -0.07047(14) 0.45147(10) 0.0194(4) Uani 1 1 d . . . . .
F1 F 0.69253(13) 0.33944(15) 0.40986(12) 0.0389(5) Uani 1 1 d . . . . .
F4 F 0.78399(13) 0.41471(15) 0.47149(14) 0.0461(6) Uani 1 1 d . . . . .
N2 N 0.39782(14) 0.16317(15) 0.49445(12) 0.0162(5) Uani 1 1 d . . . . .
N1 N 0.27329(14) 0.26533(16) 0.47918(12) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.45911(15) 0.65980(16) 0.37618(13) 0.0317(6) Uani 1 1 d . . . . .
H2 H 0.437304 0.615932 0.387540 0.047 Uiso 1 1 calc GR . . . .
N4 N 0.44636(16) 0.49954(16) 0.41697(13) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.54939(15) 0.41389(16) 0.42964(12) 0.0197(5) Uani 1 1 d . . . . .
H3 H 0.596326 0.396865 0.429582 0.024 Uiso 1 1 calc R . . . .
C6 C 0.40994(17) 0.24697(18) 0.47781(14) 0.0153(5) Uani 1 1 d . . . . .
C38 C 0.20665(18) -0.08187(19) 0.45811(16) 0.0204(6) Uani 1 1 d . . . . .
C10 C 0.48410(17) 0.27783(19) 0.46736(14) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.48803(18) 0.36616(19) 0.44716(14) 0.0179(6) Uani 1 1 d . . . . .
F3 F 0.79809(18) 0.27203(17) 0.4584(2) 0.0795(11) Uani 1 1 d . . . . .
C7 C 0.45844(18) 0.11046(19) 0.50108(15) 0.0201(6) Uani 1 1 d . . . . .
H7 H 0.450396 0.053266 0.512668 0.024 Uiso 1 1 calc R . . . .
C26 C 0.30325(18) 0.18314(19) 0.33080(14) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.42462(18) 0.41922(18) 0.43879(14) 0.0181(6) Uani 1 1 d . . . . .
C27 C 0.38315(18) 0.1893(2) 0.33045(14) 0.0205(6) Uani 1 1 d . . . . .
H27 H 0.414046 0.143571 0.345916 0.025 Uiso 1 1 calc R . . . .
C8 C 0.53319(18) 0.1369(2) 0.49151(16) 0.0216(6) Uani 1 1 d . . . . .
H8 H 0.573676 0.097799 0.496523 0.026 Uiso 1 1 calc R . . . .
C5 C 0.34283(17) 0.30206(18) 0.46921(14) 0.0159(5) Uani 1 1 d . . . . .
C13 C 0.52184(19) 0.4931(2) 0.41243(15) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.21121(18) 0.3153(2) 0.47004(16) 0.0216(6) Uani 1 1 d . . . . .
H1 H 0.163586 0.290792 0.476295 0.026 Uiso 1 1 calc R . . . .
C43 C 0.17695(18) -0.04032(19) 0.51189(16) 0.0209(6) Uani 1 1 d . . . . .
C9 C 0.54658(18) 0.2210(2) 0.47465(15) 0.0200(6) Uani 1 1 d . . . . .
H9 H 0.596098 0.239840 0.468186 0.024 Uiso 1 1 calc R . . . .
C31 C 0.25785(19) 0.2520(2) 0.30613(15) 0.0229(6) Uani 1 1 d . . . . .
H31 H 0.204538 0.248112 0.304799 0.027 Uiso 1 1 calc R . . . .
C37 C 0.30958(18) -0.0748(2) 0.38748(15) 0.0203(6) Uani 1 1 d . . . . .
C20 C 0.16086(19) 0.0959(2) 0.34622(17) 0.0251(7) Uani 1 1 d . . . . .
C14 C 0.5694(2) 0.5645(2) 0.39189(15) 0.0223(6) Uani 1 1 d . . . . .
C50 C 0.30893(18) -0.0227(2) 0.60742(14) 0.0190(6) Uani 1 1 d . . . . .
C44 C 0.17596(17) 0.0791(2) 0.62113(16) 0.0205(6) Uani 1 1 d . . . . .
F2 F 0.7052(2) 0.3270(3) 0.52191(17) 0.1022(16) Uani 1 1 d . . . . .
C39 C 0.1618(2) -0.1337(2) 0.41472(18) 0.0282(7) Uani 1 1 d . . . . .
H39 H 0.182962 -0.160763 0.379269 0.034 Uiso 1 1 calc R . . . .
C28 C 0.41649(19) 0.2636(2) 0.30707(15) 0.0228(6) Uani 1 1 d . . . . .
H28 H 0.469670 0.266977 0.306330 0.027 Uiso 1 1 calc R . . . .
C49 C 0.15041(19) 0.1642(2) 0.61701(17) 0.0250(7) Uani 1 1 d . . . . .
H49 H 0.163789 0.198994 0.582153 0.030 Uiso 1 1 calc R . . . .
C4 C 0.34959(18) 0.38893(19) 0.44973(15) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.2132(2) 0.4019(2) 0.45168(18) 0.0269(7) Uani 1 1 d . . . . .
H2A H 0.168064 0.433934 0.446393 0.032 Uiso 1 1 calc R . . . .
C32 C 0.30339(18) -0.0018(2) 0.34665(15) 0.0210(6) Uani 1 1 d . . . . .
C55 C 0.37202(18) 0.0223(2) 0.63639(16) 0.0236(6) Uani 1 1 d . . . . .
H55 H 0.377508 0.080813 0.627570 0.028 Uiso 1 1 calc R . . . .
C3 C 0.28253(19) 0.4391(2) 0.44155(16) 0.0247(7) Uani 1 1 d . . . . .
H3A H 0.285174 0.496871 0.429419 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3712(2) 0.3327(2) 0.28482(16) 0.0258(7) Uani 1 1 d . . . . .
H29 H 0.393927 0.383087 0.270786 0.031 Uiso 1 1 calc R . . . .
C51 C 0.3028(2) -0.1111(2) 0.61926(16) 0.0265(7) Uani 1 1 d . . . . .
H51 H 0.262048 -0.142397 0.598926 0.032 Uiso 1 1 calc R . . . .
C21 C 0.1068(2) 0.1315(2) 0.38534(19) 0.0299(7) Uani 1 1 d . . . . .
H21 H 0.121236 0.147083 0.428952 0.036 Uiso 1 1 calc R . . . .
C30 C 0.2922(2) 0.3265(2) 0.28357(16) 0.0261(7) Uani 1 1 d . . . . .
H30 H 0.261740 0.372250 0.267554 0.031 Uiso 1 1 calc R . . . .
C48 C 0.1049(2) 0.1977(2) 0.66479(19) 0.0302(7) Uani 1 1 d . . . . .
H48 H 0.087763 0.254409 0.661409 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6928(2) 0.6235(2) 0.37221(16) 0.0286(7) Uani 1 1 d . . . . .
C42 C 0.09941(19) -0.0533(2) 0.52156(19) 0.0287(7) Uani 1 1 d . . . . .
H42 H 0.078063 -0.027009 0.557271 0.034 Uiso 1 1 calc R . . . .
C33 C 0.3316(2) -0.0079(2) 0.28383(16) 0.0278(7) Uani 1 1 d . . . . .
H33 H 0.327871 0.039421 0.255484 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6488(2) 0.5545(2) 0.39002(16) 0.0254(7) Uani 1 1 d . . . . .
H15 H 0.671823 0.501720 0.400691 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6594(2) 0.7030(2) 0.35633(16) 0.0309(8) Uani 1 1 d . . . . .
H17 H 0.689708 0.749113 0.344526 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5347(2) 0.6445(2) 0.37550(15) 0.0256(7) Uani 1 1 d . . . . .
C18 C 0.5815(2) 0.7129(2) 0.35820(16) 0.0290(8) Uani 1 1 d . . . . .
H18 H 0.559261 0.766167 0.347738 0.035 Uiso 1 1 calc R . . . .
C36 C 0.3437(2) -0.1506(2) 0.36738(17) 0.0275(7) Uani 1 1 d . . . . .
H36 H 0.347662 -0.198109 0.395592 0.033 Uiso 1 1 calc R . . . .
C53 C 0.4194(2) -0.1064(3) 0.69158(17) 0.0331(8) Uani 1 1 d . . . . .
H53 H 0.455410 -0.134059 0.720501 0.040 Uiso 1 1 calc R . . . .
C54 C 0.4268(2) -0.0196(2) 0.67837(17) 0.0299(7) Uani 1 1 d . . . . .
H54 H 0.468590 0.010993 0.697615 0.036 Uiso 1 1 calc R . . . .
C52 C 0.3579(2) -0.1525(2) 0.66159(17) 0.0317(8) Uani 1 1 d . . . . .
H52 H 0.353456 -0.211240 0.669807 0.038 Uiso 1 1 calc R . . . .
C25 C 0.1376(2) 0.0692(3) 0.28222(19) 0.0370(9) Uani 1 1 d . . . . .
H25 H 0.172661 0.043190 0.256020 0.044 Uiso 1 1 calc R . . . .
C45 C 0.1560(2) 0.0285(2) 0.67444(17) 0.0297(7) Uani 1 1 d . . . . .
H45 H 0.173029 -0.028350 0.678135 0.036 Uiso 1 1 calc R . . . .
C40 C 0.0846(2) -0.1442(2) 0.4253(2) 0.0363(9) Uani 1 1 d . . . . .
H40 H 0.053518 -0.177970 0.396243 0.044 Uiso 1 1 calc R . . . .
C34 C 0.3651(2) -0.0836(2) 0.26312(17) 0.0326(8) Uani 1 1 d . . . . .
H34 H 0.383169 -0.086711 0.221012 0.039 Uiso 1 1 calc R . . . .
C35 C 0.3717(2) -0.1550(2) 0.30519(18) 0.0325(8) Uani 1 1 d . . . . .
H35 H 0.394910 -0.205311 0.291488 0.039 Uiso 1 1 calc R . . . .
C47 C 0.0853(2) 0.1472(3) 0.7168(2) 0.0338(8) Uani 1 1 d . . . . .
H47 H 0.054923 0.169791 0.748573 0.041 Uiso 1 1 calc R . . . .
C41 C 0.0536(2) -0.1051(3) 0.4784(2) 0.0370(9) Uani 1 1 d . . . . .
H41 H 0.001978 -0.113263 0.485395 0.044 Uiso 1 1 calc R . . . .
C46 C 0.1110(2) 0.0625(3) 0.72197(19) 0.0355(8) Uani 1 1 d . . . . .
H46 H 0.098014 0.028425 0.757347 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0313(2) 0.1442(3) 0.3600(2) 0.0394(9) Uani 1 1 d . . . . .
H22 H -0.004435 0.169070 0.386179 0.047 Uiso 1 1 calc R . . . .
C24 C 0.0617(2) 0.0814(3) 0.2572(2) 0.0472(11) Uani 1 1 d . . . . .
H24 H 0.046399 0.063602 0.214298 0.057 Uiso 1 1 calc R . . . .
C23 C 0.0099(2) 0.1192(3) 0.2953(2) 0.0434(10) Uani 1 1 d . . . . .
H23 H -0.040311 0.128320 0.277780 0.052 Uiso 1 1 calc R . . . .
B1 B 0.7467(3) 0.3374(3) 0.4661(3) 0.0421(11) Uani 1 1 d . . . . .
C1S C 0.9374(4) 0.3787(5) 0.5357(4) 0.094(2) Uani 1 1 d . . . . .
H1SA H 0.919582 0.325640 0.514214 0.113 Uiso 1 1 calc R . . . .
H1SB H 0.919316 0.426550 0.507710 0.113 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
Cu1 P2 2.2057(8) . ?
Cu1 P1 2.2989(8) . ?
Cu1 N2 2.054(3) . ?
Cu1 N1 2.074(3) . ?
P2 C43 1.823(3) . ?
P2 C50 1.824(3) . ?
P2 C44 1.826(3) . ?
P1 C26 1.828(3) . ?
P1 C20 1.823(3) . ?
P1 C32 1.829(3) . ?
Cl1 C16 1.739(4) . ?
Cl1S C1S 1.710(7) . ?
Cl2S C1S 1.973(9) . ?
O1 C38 1.395(4) . ?
O1 C37 1.393(4) . ?
F1 B1 1.422(5) . ?
F4 B1 1.365(5) . ?
N2 C6 1.362(4) . ?
N2 C7 1.335(4) . ?
N1 C5 1.368(4) . ?
N1 C1 1.332(4) . ?
O2 H2 0.8200 . ?
O2 C19 1.341(5) . ?
N4 C12 1.383(4) . ?
N4 C13 1.330(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.369(4) . ?
N3 C13 1.355(4) . ?
C6 C10 1.409(4) . ?
C6 C5 1.448(4) . ?
C38 C43 1.395(5) . ?
C38 C39 1.386(4) . ?
C10 C11 1.432(4) . ?
C10 C9 1.400(4) . ?
C11 C12 1.378(4) . ?
F3 B1 1.369(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(4) . ?
C26 C27 1.397(4) . ?
C26 C31 1.399(4) . ?
C12 C4 1.423(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C5 C4 1.410(4) . ?
C13 C14 1.461(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(5) . ?
C43 C42 1.395(5) . ?
C9 H9 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.392(5) . ?
C37 C32 1.399(4) . ?
C37 C36 1.392(5) . ?
C20 C21 1.390(5) . ?
C20 C25 1.389(5) . ?
C14 C15 1.396(5) . ?
C14 C19 1.407(5) . ?
C50 C55 1.394(4) . ?
C50 C51 1.397(4) . ?
C44 C49 1.394(5) . ?
C44 C45 1.397(5) . ?
F2 B1 1.393(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.394(5) . ?
C4 C3 1.404(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.369(5) . ?
C32 C33 1.398(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.390(5) . ?
C3 H3A 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.378(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.393(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C30 H30 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.373(6) . ?
C16 C15 1.379(4) . ?
C16 C17 1.389(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.393(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(5) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.371(6) . ?
C19 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.383(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(6) . ?
C53 C52 1.388(6) . ?
C54 H54 0.9300 . ?
C52 H52 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.393(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.389(6) . ?
C41 H41 0.9300 . ?
C46 H46 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.388(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.363(7) . ?
C23 H23 0.9300 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 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
P2 Cu1 P1 114.69(3) . . ?
N2 Cu1 P2 121.06(7) . . ?
N2 Cu1 P1 101.57(7) . . ?
N2 Cu1 N1 81.18(10) . . ?
N1 Cu1 P2 132.53(7) . . ?
N1 Cu1 P1 98.33(7) . . ?
C43 P2 Cu1 109.96(10) . . ?
C43 P2 C50 105.55(14) . . ?
C43 P2 C44 104.26(14) . . ?
C50 P2 Cu1 115.00(10) . . ?
C50 P2 C44 101.89(14) . . ?
C44 P2 Cu1 118.86(11) . . ?
C26 P1 Cu1 106.77(10) . . ?
C26 P1 C32 104.12(14) . . ?
C20 P1 Cu1 115.33(12) . . ?
C20 P1 C26 103.36(14) . . ?
C20 P1 C32 105.65(15) . . ?
C32 P1 Cu1 119.84(10) . . ?
C37 O1 C38 117.0(2) . . ?
C6 N2 Cu1 112.06(19) . . ?
C7 N2 Cu1 128.7(2) . . ?
C7 N2 C6 118.2(3) . . ?
C5 N1 Cu1 111.09(19) . . ?
C1 N1 Cu1 130.4(2) . . ?
C1 N1 C5 117.3(3) . . ?
C19 O2 H2 109.5 . . ?
C13 N4 C12 104.5(3) . . ?
C11 N3 H3 126.7 . . ?
C13 N3 H3 126.7 . . ?
C13 N3 C11 106.7(3) . . ?
N2 C6 C10 121.4(3) . . ?
N2 C6 C5 116.9(3) . . ?
C10 C6 C5 121.6(3) . . ?
O1 C38 C43 116.1(3) . . ?
C39 C38 O1 121.6(3) . . ?
C39 C38 C43 122.3(3) . . ?
C6 C10 C11 115.5(3) . . ?
C9 C10 C6 119.1(3) . . ?
C9 C10 C11 125.3(3) . . ?
N3 C11 C10 130.2(3) . . ?
N3 C11 C12 106.3(3) . . ?
C12 C11 C10 123.4(3) . . ?
N2 C7 H7 118.4 . . ?
N2 C7 C8 123.2(3) . . ?
C8 C7 H7 118.4 . . ?
C27 C26 P1 119.3(2) . . ?
C27 C26 C31 119.0(3) . . ?
C31 C26 P1 120.5(2) . . ?
N4 C12 C4 128.6(3) . . ?
C11 C12 N4 109.8(3) . . ?
C11 C12 C4 121.5(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
N4 C13 N3 112.6(3) . . ?
N4 C13 C14 123.3(3) . . ?
N3 C13 C14 124.2(3) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.1(3) . . ?
C2 C1 H1 118.0 . . ?
C38 C43 P2 118.5(2) . . ?
C42 C43 P2 123.3(3) . . ?
C42 C43 C38 117.5(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
O1 C37 C32 119.5(3) . . ?
C36 C37 O1 118.6(3) . . ?
C36 C37 C32 121.8(3) . . ?
C21 C20 P1 118.1(3) . . ?
C25 C20 P1 122.6(3) . . ?
C25 C20 C21 119.0(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 C19 120.0(3) . . ?
C19 C14 C13 119.4(3) . . ?
C55 C50 P2 117.3(2) . . ?
C55 C50 C51 119.2(3) . . ?
C51 C50 P2 123.5(2) . . ?
C49 C44 P2 118.5(2) . . ?
C49 C44 C45 118.7(3) . . ?
C45 C44 P2 122.7(3) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(3) . . ?
C40 C39 H39 120.7 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C44 C49 H49 119.8 . . ?
C44 C49 C48 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C5 C4 C12 117.1(3) . . ?
C3 C4 C12 124.5(3) . . ?
C3 C4 C5 118.4(3) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2A 120.5 . . ?
C37 C32 P1 119.0(2) . . ?
C33 C32 P1 123.3(2) . . ?
C33 C32 C37 117.6(3) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.5 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C15 C16 Cl1 118.7(3) . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 Cl1 120.2(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
O2 C19 C14 124.0(3) . . ?
O2 C19 C18 117.5(3) . . ?
C18 C19 C14 118.6(3) . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C54 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.9(3) . . ?
C46 C47 H47 120.1 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
F4 B1 F1 109.2(4) . . ?
F4 B1 F3 110.3(4) . . ?
F4 B1 F2 108.0(4) . . ?
F3 B1 F1 109.2(4) . . ?
F3 B1 F2 112.9(4) . . ?
F2 B1 F1 107.2(4) . . ?
Cl1S C1S Cl2S 111.4(4) . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.145 -0.227 0.215 196.7 52.2 ?
2 -0.145 0.227 0.785 196.7 51.7 ?
3 -0.145 0.273 0.285 196.7 51.9 ?
4 0.145 0.727 0.715 196.7 51.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
