# 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 2022

####################################################################### 
# 
# 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_rodo191210a
_database_code_depnum_ccdc_archive 'CCDC 2176882'
loop_
_audit_author_name
_audit_author_address
'Jens Langer'
;Friedrich Alexander University Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C84 H60 Cl Cu2 N6 P2, C32 H12 B F24, 1.5(C6 H6)'
_chemical_formula_sum            'C125 H81 B Cl Cu2 F24 N6 P2'
_chemical_formula_weight         2358.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         C125H81BClCu2F24N6P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   16.9539(2)
_cell_length_b                   18.4799(3)
_cell_length_c                   20.4231(3)
_cell_angle_alpha                106.5840(10)
_cell_angle_beta                 103.4260(10)
_cell_angle_gamma                110.9710(10)
_cell_volume                     5311.67(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41940
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.7790
_cell_measurement_theta_min      3.8640
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2398
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.1256
-10 0 3 0.1113
-5 -8 10 0.0832
-9 -2 9 0.0953
-9 0 9 0.1050
6 -3 9 0.1318
5 4 4 0.1220
-10 2 7 0.1061
9 4 -5 0.0979
4 8 -9 0.0926
-5 9 -9 0.1239
11 -6 0 0.1017
6 0 -12 0.0879
2 -10 -3 0.0840
9 -9 5 0.0882
-9 9 -5 0.1407
-8 3 -7 0.1339
9 -7 6 0.0930
0 -8 -4 0.0915
0 -11 6 0.0640
-4 -8 0 0.0943
0 10 1 0.0977
0 7 -13 0.1138
-11 5 5 0.1163
-6 8 7 0.1404

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.178
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0008 0.9993 0.0010 0.0406 0.0473 -0.0857
-9.9357 -0.4360 2.5356 -0.5273 0.4986 -0.6880
-4.7351 -7.5386 9.6655 -0.7214 0.6839 0.1086
-8.6076 -2.4744 9.1651 -0.4626 0.8501 -0.2518
-9.3166 -0.1002 9.2402 -0.2705 0.9096 -0.3155
5.8814 -3.4739 8.7894 0.2421 0.3141 0.9180
4.7570 4.4467 4.0305 0.8109 0.1502 0.5656
-10.4893 1.6862 6.5688 -0.2389 0.8023 -0.5471
8.5169 3.7008 -4.6149 0.7049 -0.5408 0.4590
4.3437 8.2120 -8.7767 0.7898 -0.6051 -0.1004
-4.8090 9.4896 -9.1538 0.3898 -0.2975 -0.8715
10.7049 -6.2289 -0.3598 -0.0129 -0.4713 0.8819
6.0644 -0.1849 -12.2781 -0.0253 -0.9951 -0.0956
2.2166 -9.9792 -2.7884 -0.9203 -0.3818 0.0859
8.5299 -8.9428 4.7696 -0.2523 -0.1036 0.9621
-8.5358 8.8904 -4.8038 0.2460 0.1009 -0.9640
-7.5855 3.4289 -6.6219 -0.2807 -0.1176 -0.9526
8.5881 -6.6393 5.6406 -0.0015 -0.0206 0.9998
0.1113 -8.2504 -4.2174 -0.9114 -0.3784 -0.1619
0.0582 -11.2127 5.7288 -0.9197 0.2206 0.3249
-3.7722 -7.6860 -0.1204 -0.9585 0.0242 -0.2839
-0.4342 10.2300 0.5820 0.9820 0.1827 -0.0476
-0.0783 6.7560 -12.5437 0.2945 -0.7118 -0.6376
-10.6968 4.8207 5.3737 0.0190 0.7731 -0.6340
-6.3929 7.7556 7.1646 0.5948 0.7766 -0.2074

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60142
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.913
_diffrn_reflns_theta_min         3.887
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.44 -38.00-180.00   99
  2  ω    -74.00  35.00   1.00    2.00    --  -41.44  77.00  90.00  109
  3  ω    -66.00  33.00   1.00    2.00    --  -41.44  38.00   0.00   99
  4  ω      8.00  42.00   1.00    2.00    --   41.44  80.00-163.79   34
  5  ω     97.00 178.00   1.00    8.00    --  104.37 125.00  60.00   81
  6  ω     28.00 133.00   1.00    8.00    --  104.37 -30.00-120.00  105
  7  ω     79.00 177.00   1.00    8.00    --  104.37  45.00-150.00   98
  8  ω     22.00 106.00   1.00    8.00    --  104.37 -94.00  60.00   84
  9  ω     28.00 137.00   1.00    8.00    --  104.37 -77.00  60.00  109
 10  ω     28.00 133.00   1.00    8.00    --  104.37 -30.00  30.00  105
 11  ω     31.00 112.00   1.00    8.00    --  104.37-125.00 -90.00   81
 12  ω    103.00 178.00   1.00    8.00    --  104.37  77.00  60.00   75
 13  ω     97.00 178.00   1.00    8.00    --  104.37 125.00  30.00   81
 14  ω     26.00 108.00   1.00    8.00    --  104.37-105.00  15.57   82
 15  ω   -116.00 -17.00   1.00    2.00    --  -41.44 -38.00  30.00   99
 16  ω   -116.00 -17.00   1.00    2.00    --  -41.44 -38.00 -60.00   99
 17  ω      7.00  33.00   1.00    2.00    --   41.44  84.00 -37.38   26
 18  ω      8.00  42.00   1.00    2.00    --   41.44  81.00   2.19   34
 19  ω     52.00 178.00   1.00    8.00    --  104.37  15.00 120.00  126
 20  ω     75.00 156.00   1.00    8.00    --  104.37  61.00 -90.00   81
 21  ω     76.00 178.00   1.00    8.00    --  104.37  30.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0560460000
_diffrn_orient_matrix_UB_12      0.0967631000
_diffrn_orient_matrix_UB_13      0.0282881000
_diffrn_orient_matrix_UB_21      -0.0344545000
_diffrn_orient_matrix_UB_22      0.0127653000
_diffrn_orient_matrix_UB_23      0.0638364000
_diffrn_orient_matrix_UB_31      0.0817181000
_diffrn_orient_matrix_UB_32      -0.0039232000
_diffrn_orient_matrix_UB_33      0.0482111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                19220
_reflns_number_total             20605
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1759
_refine_ls_number_reflns         20605
_refine_ls_number_restraints     2654
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.046
_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)+(0.0561P)²+3.7422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F10A-C129 \\sim F10-C100 \\sim F10B-C130 \\sim F11A-C129 \\sim F11-C100 \\sim
F11B-C130 \\sim F12A-
 C129 \\sim F12B-C130 \\sim F12-C100 \\sim F24-C116 \\sim F24A-C116 \\sim
F23A-C116 \\sim F23-C116 ~
 F22A-C116 \\sim F22-C116 \\sim F19A-C133 \\sim F19-C115 \\sim F20A-C133 \\sim
F20-C115 \\sim F21A-C133
 \\sim F21-C115 \\sim F18-C108 \\sim F18A-C132 \\sim F17-C108 \\sim F17A-C132
\\sim F16A-C132 \\sim F16-
 C108 \\sim F13-C107 \\sim F13A-C131 \\sim F14A-C131 \\sim F14-C107 \\sim
F15-C107 \\sim F15A-C131 ~
 F8A-C99A \\sim F8-C99 \\sim F7-C99 \\sim F7A-C99A \\sim F9-C99 \\sim F9A-C99A
 with sigma of 0.02
 C100-C97 \\sim C129-C97 \\sim C103-C131 \\sim C103-C107 \\sim C115-C111 \\sim
C133-C111 \\sim C130-
 C97 \\sim C132-C105 \\sim C108-C105
 with sigma of 0.02
 C99A-C95 \\sim C99-C95
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F10 \\sim F11 \\sim F12 \\sim C100 \\sim F10B \\sim F11B \\sim F12B \\sim C130:
within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C111 \\sim F19 \\sim F20 \\sim F21 \\sim C115 \\sim F19A \\sim F20A \\sim F21A
\\sim C133: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
C103 \\sim F13 \\sim F14 \\sim F15 \\sim C107 \\sim F13A \\sim F14A \\sim F15A
\\sim C131: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
C116 \\sim F22 \\sim F23 \\sim F24 \\sim F22A \\sim F23A \\sim F24A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
F16 \\sim F17 \\sim F18 \\sim C108 \\sim F16A \\sim F17A \\sim F18A \\sim C132:
within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C97 \\sim F10 \\sim F11 \\sim F12 \\sim C100 \\sim F10B \\sim F11B \\sim F12B
\\sim C130 \\sim F10A \\sim F11A \\sim F12A \\sim C129 \\sim C99 \\sim C99A
\\sim F8 \\sim F8A \\sim F9A \\sim F9 \\sim F7 \\sim F7A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
C108 \\sim C132: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(F12) \\sim Ueq, Uanis(F12B) \\sim Ueq, Uanis(F12A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
4. Rigid body (RIGU) restrains
 C97, F10, F11, F12, C100, F10B, F11B, F12B, C130
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C111, F19, F21, C115, F19A, F20A, F21A, C133
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C103, F13, F14, F15, C107, F13A, F14A, F15A, C131
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C113, C116, F22, F23, F24, F22A, F23A, F24A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C134, C135, C136, C137, C138, C139
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C123, C124, C125, C126, C127, C128
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C105, F16, F17, F18, C108, F16A, F17A, F18A, C132
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(F10)+Sof(F11)+Sof(F12)+Sof(C100)]+1*[Sof(F10B)+Sof(F11B)+Sof(F12B)+
 Sof(C130)]+1*[Sof(F10A)+Sof(F11A)+Sof(F12A)+Sof(C129)]=1 with esd of 0.0001
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(C100)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(C133)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(C115)=FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(C107)=1-FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C131)=FVAR(3)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(4)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(4)
 Sof(C136)=Sof(H136)=Sof(C135)=Sof(H135)=Sof(C134)=Sof(H134)=Sof(C139)=
 Sof(H139)=Sof(C138)=Sof(H138)=Sof(C137)=Sof(H137)=1-FVAR(5)
 Sof(C117)=Sof(H117)=Sof(C118)=Sof(H118)=Sof(C119)=Sof(H119)=Sof(C120)=
 Sof(H120)=Sof(C121)=Sof(H121)=Sof(C122)=Sof(H122)=FVAR(5)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(C132)=1-FVAR(6)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(C108)=FVAR(6)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(C130)=FVAR(7)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C129)=FVAR(8)
 Sof(F7A)=Sof(F9A)=Sof(C99A)=Sof(F8A)=1-FVAR(9)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C99)=FVAR(9)
 Fixed Sof: C124(0.5) H124(0.5) C123(0.5) H123(0.5) C128(0.5) H128(0.5)
 C127(0.5) H127(0.5) C126(0.5) H126(0.5) C125(0.5) H125(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C66(H66),
  C67(H67), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C75(H75),
 C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C86(H86), C88(H88),
  C90(H90), C94(H94), C96(H96), C98(H98), C102(H102), C104(H104), C106(H106),
 C110(H110), C112(H112), C114(H114), C117(H117), C118(H118), C119(H119),
 C120(H120), C121(H121), C122(H122), C136(H136), C135(H135), C134(H134),
 C139(H139), C138(H138), C137(H137), C124(H124), C123(H123), C128(H128),
 C127(H127), C126(H126), C125(H125)
6.b Fitted hexagon refined as free rotating group:
 C136(C135,C134,C139,C138,C137), C124(C123,C128,C127,C126,C125)
;
_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 0.19971(2) 0.17300(2) 0.83285(2) 0.01949(6) Uani 1 1 d . . . . .
Cu2 Cu 0.35455(2) 0.15758(2) 0.73293(2) 0.02004(6) Uani 1 1 d . . . . .
Cl1 Cl 0.22576(3) 0.15589(3) 0.73220(2) 0.03292(11) Uani 1 1 d . . . . .
P1 P 0.17031(2) 0.19554(2) 0.93302(2) 0.01390(8) Uani 1 1 d . . . . .
P2 P 0.47811(2) 0.15114(2) 0.72495(2) 0.01469(8) Uani 1 1 d . . . . .
N1 N 0.06618(8) 0.19284(8) 0.91251(7) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.18011(9) 0.12976(8) 0.97308(7) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.24216(9) 0.29481(8) 1.00046(7) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.49019(9) 0.06822(8) 0.73969(7) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.57487(9) 0.23648(8) 0.78584(7) 0.0176(3) Uani 1 1 d . . . . .
N6 N 0.46722(9) 0.13008(8) 0.63639(7) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.02028(10) 0.20203(10) 0.96324(8) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.05789(11) 0.27781(11) 1.02501(9) 0.0223(3) Uani 1 1 d . . . . .
H2 H 0.109556 0.325261 1.030121 0.027 Uiso 1 1 calc R U . . .
C3 C 0.02116(13) 0.28529(12) 1.07935(10) 0.0277(4) Uani 1 1 d . . . . .
H3 H 0.047905 0.337264 1.121418 0.033 Uiso 1 1 calc R U . . .
C4 C -0.05480(12) 0.21636(12) 1.07175(10) 0.0269(4) Uani 1 1 d . . . . .
H4 H -0.079882 0.220609 1.108900 0.032 Uiso 1 1 calc R U . . .
C5 C -0.09367(11) 0.14162(11) 1.00992(10) 0.0226(3) Uani 1 1 d . . . . .
H5 H -0.145594 0.094720 1.005215 0.027 Uiso 1 1 calc R U . . .
C6 C -0.05881(10) 0.13285(10) 0.95386(9) 0.0177(3) Uani 1 1 d . . . . .
C7 C -0.10723(11) 0.05278(10) 0.88890(9) 0.0202(3) Uani 1 1 d . . . . .
H7 H -0.139929 0.003989 0.896326 0.024 Uiso 1 1 calc R U . . .
C8 C -0.11107(11) 0.03987(10) 0.82011(9) 0.0209(3) Uani 1 1 d . . . . .
H8 H -0.148924 -0.016522 0.784172 0.025 Uiso 1 1 calc R U . . .
C9 C -0.06454(11) 0.10136(10) 0.79318(9) 0.0187(3) Uani 1 1 d . . . . .
C10 C -0.10374(12) 0.08519(11) 0.71874(9) 0.0240(3) Uani 1 1 d . . . . .
H10 H -0.158877 0.035015 0.687986 0.029 Uiso 1 1 calc R U . . .
C11 C -0.06415(12) 0.14044(12) 0.68901(9) 0.0261(4) Uani 1 1 d . . . . .
H11 H -0.091926 0.128103 0.638467 0.031 Uiso 1 1 calc R U . . .
C12 C 0.01624(12) 0.21387(11) 0.73336(9) 0.0234(3) Uani 1 1 d . . . . .
H12 H 0.043684 0.252009 0.713206 0.028 Uiso 1 1 calc R U . . .
C13 C 0.05670(11) 0.23176(10) 0.80724(9) 0.0190(3) Uani 1 1 d . . . . .
H13 H 0.111184 0.282710 0.837603 0.023 Uiso 1 1 calc R U . . .
C14 C 0.01807(10) 0.17557(10) 0.83725(8) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.19796(11) 0.14087(10) 1.04877(9) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.13973(11) 0.15517(10) 1.08271(9) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.084703 0.152440 1.054676 0.026 Uiso 1 1 calc R U . . .
C17 C 0.16119(13) 0.17342(11) 1.15720(10) 0.0284(4) Uani 1 1 d . . . . .
H17 H 0.122045 0.184958 1.180512 0.034 Uiso 1 1 calc R U . . .
C18 C 0.24029(14) 0.17472(12) 1.19753(10) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.255843 0.188043 1.248738 0.039 Uiso 1 1 calc R U . . .
C19 C 0.29639(12) 0.15666(12) 1.16320(11) 0.0310(4) Uani 1 1 d . . . . .
H19 H 0.349663 0.156647 1.191153 0.037 Uiso 1 1 calc R U . . .
C20 C 0.27637(11) 0.13836(11) 1.08805(10) 0.0242(4) Uani 1 1 d . . . . .
C21 C 0.33653(12) 0.11634(12) 1.05501(12) 0.0302(4) Uani 1 1 d . . . . .
H21 H 0.398754 0.142096 1.086369 0.036 Uiso 1 1 calc R U . . .
C22 C 0.31457(12) 0.06417(13) 0.98577(12) 0.0296(4) Uani 1 1 d . . . . .
H22 H 0.362715 0.056465 0.973780 0.036 Uiso 1 1 calc R U . . .
C23 C 0.22501(12) 0.01781(11) 0.92663(10) 0.0241(3) Uani 1 1 d . . . . .
C24 C 0.20227(14) -0.06039(12) 0.87128(12) 0.0315(4) Uani 1 1 d . . . . .
H24 H 0.246257 -0.081065 0.873136 0.038 Uiso 1 1 calc R U . . .
C25 C 0.11842(15) -0.10792(12) 0.81456(11) 0.0328(4) Uani 1 1 d . . . . .
H25 H 0.105300 -0.160291 0.777850 0.039 Uiso 1 1 calc R U . . .
C26 C 0.05329(14) -0.07899(11) 0.81129(11) 0.0293(4) Uani 1 1 d . . . . .
H26 H -0.004715 -0.111393 0.772295 0.035 Uiso 1 1 calc R U . . .
C27 C 0.07324(12) -0.00230(11) 0.86534(10) 0.0229(3) Uani 1 1 d . . . . .
H27 H 0.028094 0.016923 0.863688 0.028 Uiso 1 1 calc R U . . .
C28 C 0.15844(11) 0.04654(10) 0.92174(9) 0.0193(3) Uani 1 1 d . . . . .
C29 C 0.32128(11) 0.31487(10) 1.06120(10) 0.0226(3) Uani 1 1 d . . . . .
C30 C 0.32229(14) 0.34396(12) 1.13221(10) 0.0330(4) Uani 1 1 d . . . . .
H30 H 0.271825 0.350482 1.140343 0.040 Uiso 1 1 calc R U . . .
C31 C 0.39806(18) 0.36345(14) 1.19132(13) 0.0534(7) Uani 1 1 d . . . . .
H31 H 0.399370 0.383600 1.240066 0.064 Uiso 1 1 calc R U . . .
C32 C 0.47146(17) 0.35369(16) 1.17958(16) 0.0597(9) Uani 1 1 d . . . . .
H32 H 0.522414 0.366015 1.220095 0.072 Uiso 1 1 calc R U . . .
C33 C 0.47069(14) 0.32635(14) 1.10979(16) 0.0493(7) Uani 1 1 d . . . . .
H33 H 0.521338 0.319641 1.102296 0.059 Uiso 1 1 calc R U . . .
C34 C 0.39631(12) 0.30788(11) 1.04869(12) 0.0302(4) Uani 1 1 d . . . . .
C35 C 0.40225(12) 0.28631(12) 0.97654(13) 0.0342(4) Uani 1 1 d . . . . .
H35 H 0.434437 0.254352 0.966441 0.041 Uiso 1 1 calc R U . . .
C36 C 0.36730(13) 0.30652(11) 0.92253(11) 0.0313(4) Uani 1 1 d . . . . .
H36 H 0.376505 0.286719 0.877994 0.038 Uiso 1 1 calc R U . . .
C37 C 0.31641(12) 0.35601(11) 0.92524(9) 0.0244(3) Uani 1 1 d . . . . .
C38 C 0.32356(14) 0.40724(12) 0.88545(10) 0.0343(4) Uani 1 1 d . . . . .
H38 H 0.356711 0.405264 0.853880 0.041 Uiso 1 1 calc R U . . .
C39 C 0.28304(15) 0.46044(12) 0.89164(11) 0.0379(5) Uani 1 1 d . . . . .
H39 H 0.287702 0.494013 0.863767 0.045 Uiso 1 1 calc R U . . .
C40 C 0.23566(13) 0.46509(12) 0.93824(11) 0.0332(4) Uani 1 1 d . . . . .
H40 H 0.210539 0.503867 0.944311 0.040 Uiso 1 1 calc R U . . .
C41 C 0.22503(12) 0.41290(11) 0.97603(10) 0.0256(4) Uani 1 1 d . . . . .
H41 H 0.191973 0.415639 1.007624 0.031 Uiso 1 1 calc R U . . .
C42 C 0.26229(11) 0.35674(10) 0.96806(9) 0.0192(3) Uani 1 1 d . . . . .
C43 C 0.40271(11) -0.00663(10) 0.70837(9) 0.0186(3) Uani 1 1 d . . . . .
C44 C 0.38323(11) -0.07683(10) 0.64714(9) 0.0215(3) Uani 1 1 d . . . . .
H44 H 0.429202 -0.077926 0.628288 0.026 Uiso 1 1 calc R U . . .
C45 C 0.29688(12) -0.14538(11) 0.61339(10) 0.0261(4) Uani 1 1 d . . . . .
H45 H 0.284336 -0.193647 0.572140 0.031 Uiso 1 1 calc R U . . .
C46 C 0.22880(12) -0.14358(12) 0.63978(10) 0.0290(4) Uani 1 1 d . . . . .
H46 H 0.169059 -0.189441 0.615386 0.035 Uiso 1 1 calc R U . . .
C47 C 0.24838(12) -0.07467(12) 0.70178(10) 0.0273(4) Uani 1 1 d . . . . .
H47 H 0.201476 -0.073382 0.719331 0.033 Uiso 1 1 calc R U . . .
C48 C 0.33642(11) -0.00668(11) 0.73911(9) 0.0215(3) Uani 1 1 d . . . . .
C49 C 0.35781(12) 0.05872(11) 0.81044(10) 0.0237(3) Uani 1 1 d . . . . .
H49 H 0.310759 0.073067 0.816715 0.028 Uiso 1 1 calc R U . . .
C50 C 0.43773(13) 0.10011(11) 0.86764(9) 0.0243(3) Uani 1 1 d . . . . .
H50 H 0.440949 0.139523 0.911143 0.029 Uiso 1 1 calc R U . . .
C51 C 0.52022(12) 0.09104(10) 0.87011(9) 0.0221(3) Uani 1 1 d . . . . .
C52 C 0.57643(14) 0.09659(11) 0.93586(10) 0.0293(4) Uani 1 1 d . . . . .
H52 H 0.562231 0.109909 0.978731 0.035 Uiso 1 1 calc R U . . .
C53 C 0.65188(14) 0.08299(12) 0.93903(11) 0.0332(4) Uani 1 1 d . . . . .
H53 H 0.688856 0.086581 0.983789 0.040 Uiso 1 1 calc R U . . .
C54 C 0.67388(13) 0.06407(12) 0.87691(11) 0.0310(4) Uani 1 1 d . . . . .
H54 H 0.725117 0.053579 0.878881 0.037 Uiso 1 1 calc R U . . .
C55 C 0.62083(12) 0.06053(10) 0.81199(10) 0.0236(3) Uani 1 1 d . . . . .
H55 H 0.636262 0.048395 0.769658 0.028 Uiso 1 1 calc R U . . .
C56 C 0.54525(11) 0.07469(10) 0.80885(9) 0.0193(3) Uani 1 1 d . . . . .
C57 C 0.66602(11) 0.24533(10) 0.81301(9) 0.0201(3) Uani 1 1 d . . . . .
C58 C 0.71007(11) 0.23056(11) 0.76502(10) 0.0239(3) Uani 1 1 d . . . . .
H58 H 0.682396 0.219205 0.714711 0.029 Uiso 1 1 calc R U . . .
C59 C 0.79479(12) 0.23233(12) 0.79038(11) 0.0313(4) Uani 1 1 d . . . . .
H59 H 0.824253 0.220997 0.757234 0.038 Uiso 1 1 calc R U . . .
C60 C 0.83576(13) 0.25064(13) 0.86393(12) 0.0347(4) Uani 1 1 d . . . . .
H60 H 0.892924 0.250787 0.881239 0.042 Uiso 1 1 calc R U . . .
C61 C 0.79374(12) 0.26864(12) 0.91208(11) 0.0300(4) Uani 1 1 d . . . . .
H61 H 0.823032 0.281924 0.962628 0.036 Uiso 1 1 calc R U . . .
C62 C 0.70856(11) 0.26787(10) 0.88838(10) 0.0226(3) Uani 1 1 d . . . . .
C63 C 0.67015(12) 0.29102(11) 0.94325(9) 0.0246(3) Uani 1 1 d . . . . .
H63 H 0.685912 0.278223 0.984820 0.029 Uiso 1 1 calc R U . . .
C64 C 0.61523(11) 0.32823(10) 0.94196(9) 0.0232(3) Uani 1 1 d . . . . .
H64 H 0.596452 0.338728 0.982582 0.028 Uiso 1 1 calc R U . . .
C65 C 0.58114(11) 0.35435(10) 0.88499(9) 0.0206(3) Uani 1 1 d . . . . .
C66 C 0.56450(11) 0.42522(11) 0.90509(10) 0.0239(3) Uani 1 1 d . . . . .
H66 H 0.572222 0.452713 0.954810 0.029 Uiso 1 1 calc R U . . .
C67 C 0.53722(12) 0.45593(11) 0.85444(11) 0.0276(4) Uani 1 1 d . . . . .
H67 H 0.526320 0.503909 0.869418 0.033 Uiso 1 1 calc R U . . .
C68 C 0.52578(13) 0.41661(12) 0.78172(11) 0.0297(4) Uani 1 1 d . . . . .
H68 H 0.507710 0.437890 0.746778 0.036 Uiso 1 1 calc R U . . .
C69 C 0.54089(12) 0.34580(11) 0.76017(10) 0.0249(3) Uani 1 1 d . . . . .
H69 H 0.533606 0.319037 0.710446 0.030 Uiso 1 1 calc R U . . .
C70 C 0.56654(10) 0.31401(10) 0.81081(9) 0.0189(3) Uani 1 1 d . . . . .
C71 C 0.53419(10) 0.12669(10) 0.60532(8) 0.0172(3) Uani 1 1 d . . . . .
C72 C 0.56223(11) 0.06395(10) 0.60249(9) 0.0195(3) Uani 1 1 d . . . . .
H72 H 0.533044 0.020589 0.617306 0.023 Uiso 1 1 calc R U . . .
C73 C 0.63229(11) 0.06409(11) 0.57829(9) 0.0229(3) Uani 1 1 d . . . . .
H73 H 0.650857 0.021008 0.576516 0.027 Uiso 1 1 calc R U . . .
C74 C 0.67522(12) 0.12757(12) 0.55662(10) 0.0251(4) Uani 1 1 d . . . . .
H74 H 0.724247 0.128891 0.541178 0.030 Uiso 1 1 calc R U . . .
C75 C 0.64609(12) 0.18867(11) 0.55771(9) 0.0240(3) Uani 1 1 d . . . . .
H75 H 0.675330 0.231467 0.542362 0.029 Uiso 1 1 calc R U . . .
C76 C 0.57472(11) 0.18925(10) 0.58080(9) 0.0201(3) Uani 1 1 d . . . . .
C77 C 0.54623(13) 0.25451(11) 0.57764(9) 0.0251(4) Uani 1 1 d . . . . .
H77 H 0.592103 0.306699 0.583572 0.030 Uiso 1 1 calc R U . . .
C78 C 0.46311(13) 0.24943(12) 0.56738(10) 0.0273(4) Uani 1 1 d . . . . .
H78 H 0.456662 0.298407 0.567322 0.033 Uiso 1 1 calc R U . . .
C79 C 0.38143(12) 0.17643(12) 0.55628(9) 0.0257(4) Uani 1 1 d . . . . .
C80 C 0.29695(14) 0.16327(15) 0.51110(11) 0.0360(5) Uani 1 1 d . . . . .
H80 H 0.294461 0.203851 0.491826 0.043 Uiso 1 1 calc R U . . .
C81 C 0.21769(14) 0.09291(16) 0.49413(12) 0.0431(5) Uani 1 1 d . . . . .
H81 H 0.161367 0.085005 0.463009 0.052 Uiso 1 1 calc R U . . .
C82 C 0.22001(13) 0.03342(14) 0.52248(11) 0.0366(5) Uani 1 1 d . . . . .
H82 H 0.165433 -0.015476 0.510476 0.044 Uiso 1 1 calc R U . . .
C83 C 0.30267(11) 0.04578(12) 0.56856(9) 0.0251(4) Uani 1 1 d . . . . .
H83 H 0.304363 0.005344 0.588243 0.030 Uiso 1 1 calc R U . . .
C84 C 0.38281(11) 0.11706(11) 0.58593(9) 0.0203(3) Uani 1 1 d . . . . .
F1 F 0.54606(7) 0.87693(7) 0.58979(6) 0.0312(2) Uani 1 1 d . . . . .
F2 F 0.59071(10) 0.89302(7) 0.70189(6) 0.0476(3) Uani 1 1 d . . . . .
F3 F 0.67255(8) 0.87702(8) 0.63873(8) 0.0460(3) Uani 1 1 d . . . . .
F4 F 0.61944(12) 0.56471(12) 0.54752(9) 0.0764(6) Uani 1 1 d . . . . .
F5 F 0.67096(8) 0.61776(8) 0.66410(8) 0.0479(3) Uani 1 1 d . . . . .
F6 F 0.54780(9) 0.50139(9) 0.60384(13) 0.0770(6) Uani 1 1 d . . . . .
F7 F 0.3124(10) 0.5412(12) 0.3054(11) 0.053(4) Uani 0.30(2) 1 d D U P A 1
F8 F 0.2080(13) 0.5541(16) 0.2393(7) 0.070(3) Uani 0.30(2) 1 d D U P A 1
F9 F 0.1823(11) 0.4464(9) 0.2604(9) 0.074(3) Uani 0.30(2) 1 d D U P A 1
C85 C 0.39541(11) 0.63260(10) 0.58396(8) 0.0185(3) Uani 1 1 d . . . . .
C86 C 0.44372(11) 0.71773(11) 0.59603(9) 0.0204(3) Uani 1 1 d . . . . .
H86 H 0.411451 0.750050 0.592294 0.024 Uiso 1 1 calc R U . . .
C87 C 0.53740(11) 0.75647(11) 0.61329(9) 0.0210(3) Uani 1 1 d . . . . .
C88 C 0.58630(11) 0.71067(11) 0.61588(9) 0.0230(3) Uani 1 1 d . . . . .
H88 H 0.649735 0.736264 0.625666 0.028 Uiso 1 1 calc R U . . .
C89 C 0.54003(12) 0.62643(11) 0.60378(9) 0.0242(3) Uani 1 1 d . . . . .
C90 C 0.44712(11) 0.58867(10) 0.58966(9) 0.0208(3) Uani 1 1 d . . . . .
H90 H 0.418006 0.531437 0.583738 0.025 Uiso 1 1 calc R U . . .
C91 C 0.58632(12) 0.84982(11) 0.63499(10) 0.0255(4) Uani 1 1 d . . . . .
C92 C 0.59331(13) 0.57704(13) 0.60514(13) 0.0393(5) Uani 1 1 d . . . . .
C93 C 0.23660(11) 0.60081(10) 0.49107(9) 0.0217(3) Uani 1 1 d . . . . .
C94 C 0.25461(12) 0.57175(11) 0.42745(10) 0.0246(3) Uani 1 1 d . . . . .
H94 H 0.297296 0.549535 0.429380 0.030 Uiso 1 1 calc R U . . .
C95 C 0.21207(13) 0.57434(12) 0.36161(10) 0.0309(4) Uani 1 1 d D . . . .
C96 C 0.15119(14) 0.60852(12) 0.35703(11) 0.0358(5) Uani 1 1 d . . . . .
H96 H 0.122321 0.610686 0.312309 0.043 Uiso 1 1 calc R U . . .
C97 C 0.13383(13) 0.63919(12) 0.41904(11) 0.0323(4) Uani 1 1 d D U . . .
C98 C 0.17493(12) 0.63489(11) 0.48469(10) 0.0259(4) Uani 1 1 d . . . . .
H98 H 0.160580 0.655700 0.526204 0.031 Uiso 1 1 calc R U . . .
C99 C 0.2272(12) 0.5306(10) 0.2953(6) 0.045(4) Uani 0.30(2) 1 d D U P A 1
C101 C 0.26512(11) 0.64038(10) 0.63592(9) 0.0205(3) Uani 1 1 d . . . . .
C102 C 0.17549(12) 0.61469(11) 0.63347(10) 0.0260(4) Uani 1 1 d . . . . .
H102 H 0.127434 0.566780 0.591865 0.031 Uiso 1 1 calc R U . . .
C103 C 0.15459(12) 0.65701(12) 0.68991(12) 0.0300(4) Uani 1 1 d D U . . .
C104 C 0.22274(13) 0.72523(12) 0.75316(11) 0.0295(4) Uani 1 1 d . . . . .
H104 H 0.208601 0.754069 0.791773 0.035 Uiso 1 1 calc R U . . .
C105 C 0.31213(12) 0.74988(11) 0.75810(10) 0.0251(3) Uani 1 1 d D . . . .
C106 C 0.33243(11) 0.70860(11) 0.70061(9) 0.0215(3) Uani 1 1 d . . . . .
H106 H 0.394355 0.727541 0.705550 0.026 Uiso 1 1 calc R U . . .
C109 C 0.24554(11) 0.49055(10) 0.55202(9) 0.0193(3) Uani 1 1 d . . . . .
C110 C 0.26284(12) 0.46960(11) 0.61257(9) 0.0236(3) Uani 1 1 d . . . . .
H110 H 0.292783 0.513720 0.660673 0.028 Uiso 1 1 calc R U . . .
C111 C 0.23768(13) 0.38618(12) 0.60483(10) 0.0273(4) Uani 1 1 d D U . . .
C112 C 0.19369(13) 0.31971(11) 0.53566(11) 0.0281(4) Uani 1 1 d . . . . .
H112 H 0.176820 0.262825 0.530203 0.034 Uiso 1 1 calc R U . . .
C113 C 0.17512(12) 0.33894(11) 0.47472(10) 0.0268(4) Uani 1 1 d . . . . .
C114 C 0.19970(11) 0.42233(11) 0.48285(9) 0.0222(3) Uani 1 1 d . . . . .
H114 H 0.184915 0.433314 0.440098 0.027 Uiso 1 1 calc R U . . .
C116 C 0.13050(15) 0.26794(13) 0.39936(12) 0.0405(5) Uani 1 1 d D U . . .
B1 B 0.28512(12) 0.59115(11) 0.56567(10) 0.0187(3) Uani 1 1 d . . . . .
F10 F 0.0225(9) 0.6672(8) 0.3513(5) 0.058(2) Uani 0.198(3) 1 d D U P B 1
F11 F 0.0074(6) 0.6470(8) 0.4475(9) 0.056(2) Uani 0.198(3) 1 d D U P B 1
F12 F 0.1163(7) 0.7625(6) 0.4615(7) 0.0386(19) Uani 0.198(3) 1 d D U P B 1
F13 F 0.0126(4) 0.6399(7) 0.6214(4) 0.0857(17) Uani 0.625(16) 1 d D U P C 1
F14 F 0.0124(3) 0.5485(2) 0.6647(5) 0.0605(14) Uani 0.625(16) 1 d D U P C 1
F15 F 0.0436(6) 0.6722(5) 0.7363(4) 0.0547(17) Uani 0.625(16) 1 d D U P C 1
F16 F 0.3672(2) 0.8808(2) 0.8599(2) 0.0542(10) Uani 0.816(12) 1 d D U P D 1
F17 F 0.46406(19) 0.8630(2) 0.81550(13) 0.0464(8) Uani 0.816(12) 1 d D U P D 1
F18 F 0.4190(2) 0.7950(2) 0.87841(18) 0.0495(7) Uani 0.816(12) 1 d D U P D 1
F19 F 0.18827(13) 0.34080(17) 0.69036(12) 0.0743(8) Uani 0.893(3) 1 d D U P E 1
F20 F 0.29043(17) 0.31002(13) 0.66330(10) 0.0741(7) Uani 0.893(3) 1 d D U P E 1
F21 F 0.32656(11) 0.43502(11) 0.73130(8) 0.0502(5) Uani 0.893(3) 1 d D U P E 1
F22 F 0.1827(6) 0.2259(5) 0.3895(3) 0.0474(14) Uani 0.60(2) 1 d D U P F 1
F23 F 0.0496(5) 0.2091(5) 0.3847(5) 0.0685(17) Uani 0.60(2) 1 d D U P F 1
F24 F 0.1196(7) 0.2904(6) 0.3435(4) 0.0463(14) Uani 0.60(2) 1 d D U P F 1
C100 C 0.0691(9) 0.6788(9) 0.4191(8) 0.039(2) Uani 0.198(3) 1 d D U P B 1
C107 C 0.0579(5) 0.6285(5) 0.6796(4) 0.0514(15) Uani 0.625(16) 1 d D U P C 1
C108 C 0.3894(3) 0.8210(2) 0.82680(19) 0.0305(7) Uani 0.816(12) 1 d D U P D 1
C115 C 0.2594(2) 0.36785(16) 0.67163(14) 0.0364(6) Uani 0.893(3) 1 d D U P E 1
C117 C 0.0716(2) 0.4540(2) 0.79711(16) 0.0556(8) Uani 0.868(3) 1 d . . P G 1
H117 H 0.083037 0.420881 0.758929 0.067 Uiso 0.868(3) 1 calc R U P G 1
C118 C 0.0116(2) 0.41531(18) 0.82514(18) 0.0554(8) Uani 0.868(3) 1 d . . P G 1
H118 H -0.019514 0.355167 0.805770 0.067 Uiso 0.868(3) 1 calc R U P G 1
C119 C -0.0044(2) 0.46388(19) 0.88256(18) 0.0543(8) Uani 0.868(3) 1 d . . P G 1
H119 H -0.045864 0.437004 0.902396 0.065 Uiso 0.868(3) 1 calc R U P G 1
C120 C 0.0406(2) 0.55042(19) 0.90945(17) 0.0550(8) Uani 0.868(3) 1 d . . P G 1
H120 H 0.030653 0.583904 0.948459 0.066 Uiso 0.868(3) 1 calc R U P G 1
C121 C 0.1002(2) 0.58926(19) 0.88040(17) 0.0545(8) Uani 0.868(3) 1 d . . P G 1
H121 H 0.130794 0.649387 0.899179 0.065 Uiso 0.868(3) 1 calc R U P G 1
C122 C 0.1159(2) 0.5416(2) 0.82432(17) 0.0549(8) Uani 0.868(3) 1 d . . P G 1
H122 H 0.156938 0.568694 0.804304 0.066 Uiso 0.868(3) 1 calc R U P G 1
F10B F -0.0129(9) 0.6314(10) 0.3712(7) 0.057(3) Uani 0.173(3) 1 d D U P B 2
F11B F 0.0411(7) 0.6915(7) 0.4837(4) 0.0347(16) Uani 0.173(3) 1 d D U P B 2
F12B F 0.0961(8) 0.7527(7) 0.4239(8) 0.061(2) Uani 0.173(3) 1 d D U P B 2
F13A F 0.0259(5) 0.6764(6) 0.6442(5) 0.0533(18) Uani 0.375(16) 1 d D U P C 2
F14A F -0.0011(4) 0.5581(5) 0.6327(6) 0.057(2) Uani 0.375(16) 1 d D U P C 2
F15A F 0.0456(11) 0.6586(9) 0.7442(6) 0.047(2) Uani 0.375(16) 1 d D U P C 2
F16A F 0.3492(10) 0.8531(11) 0.8701(7) 0.044(3) Uani 0.184(12) 1 d D U P D 2
F17A F 0.4376(12) 0.8781(7) 0.8065(8) 0.056(3) Uani 0.184(12) 1 d D U P D 2
F18A F 0.4330(7) 0.7925(7) 0.8555(10) 0.044(3) Uani 0.184(12) 1 d D U P D 2
F19A F 0.2081(11) 0.4026(9) 0.7152(7) 0.043(3) Uani 0.107(3) 1 d D U P E 2
F20A F 0.1849(11) 0.2764(8) 0.6499(7) 0.057(3) Uani 0.107(3) 1 d D U P E 2
F21A F 0.3154(11) 0.3754(12) 0.7007(9) 0.052(3) Uani 0.107(3) 1 d D U P E 2
F22A F 0.1516(12) 0.2059(6) 0.3950(6) 0.063(2) Uani 0.40(2) 1 d D U P F 2
F23A F 0.0381(6) 0.2285(9) 0.3847(7) 0.066(2) Uani 0.40(2) 1 d D U P F 2
F24A F 0.1421(11) 0.2971(10) 0.3475(7) 0.047(2) Uani 0.40(2) 1 d D U P F 2
C130 C 0.0677(10) 0.6761(10) 0.4257(8) 0.041(2) Uani 0.173(3) 1 d D U P B 2
C131 C 0.0554(6) 0.6355(7) 0.6804(5) 0.0325(17) Uani 0.375(16) 1 d D U P C 2
C132 C 0.3839(10) 0.8230(9) 0.8246(8) 0.036(2) Uani 0.184(12) 1 d D U P D 2
C133 C 0.2300(13) 0.3576(10) 0.6661(9) 0.041(3) Uani 0.107(3) 1 d D U P E 2
C136 C 0.2535(10) 0.5912(12) 0.8103(9) 0.071(5) Uani 0.132(3) 1 d G U P G 2
H136 H 0.306485 0.590349 0.802797 0.085 Uiso 0.132(3) 1 calc R U P G 2
C135 C 0.1681(12) 0.5247(11) 0.7638(9) 0.086(6) Uani 0.132(3) 1 d G U P G 2
H135 H 0.162602 0.478427 0.724448 0.104 Uiso 0.132(3) 1 calc R U P G 2
C134 C 0.0906(10) 0.5260(12) 0.7748(11) 0.101(6) Uani 0.132(3) 1 d G U P G 2
H134 H 0.032205 0.480565 0.743003 0.122 Uiso 0.132(3) 1 calc R U P G 2
C139 C 0.0986(10) 0.5938(14) 0.8324(11) 0.093(6) Uani 0.132(3) 1 d G U P G 2
H139 H 0.045690 0.594623 0.839909 0.111 Uiso 0.132(3) 1 calc R U P G 2
C138 C 0.1841(12) 0.6602(11) 0.8789(8) 0.077(5) Uani 0.132(3) 1 d G U P G 2
H138 H 0.189572 0.706545 0.918258 0.092 Uiso 0.132(3) 1 calc R U P G 2
C137 C 0.2616(10) 0.6590(10) 0.8679(8) 0.076(5) Uani 0.132(3) 1 d G U P G 2
H137 H 0.319971 0.704409 0.899704 0.091 Uiso 0.132(3) 1 calc R U P G 2
F10A F 0.0651(2) 0.7085(2) 0.36396(17) 0.0589(8) Uani 0.628(3) 1 d D U P B 3
F11A F -0.0149(2) 0.6178(2) 0.3979(3) 0.0579(9) Uani 0.628(3) 1 d D U P B 3
F12A F 0.0931(4) 0.7401(3) 0.47731(19) 0.0796(14) Uani 0.628(3) 1 d D U P B 3
C129 C 0.0682(4) 0.6751(4) 0.4131(3) 0.0482(15) Uani 0.628(3) 1 d D U P B 3
C124 C 0.0072(2) 0.89149(18) 0.52539(18) 0.0520(11) Uani 0.5 1 d G U P H -1
H124 H 0.007215 0.843691 0.534129 0.062 Uiso 0.5 1 calc R U P H -1
C123 C -0.0246(2) 0.88459(19) 0.45363(15) 0.0543(12) Uani 0.5 1 d G U P H -1
H123 H -0.046358 0.832070 0.413323 0.065 Uiso 0.5 1 calc R U P H -1
C128 C -0.0247(2) 0.9545(2) 0.44084(16) 0.0487(14) Uani 0.5 1 d G U P H -1
H128 H -0.046437 0.949810 0.391792 0.058 Uiso 0.5 1 calc R U P H -1
C127 C 0.0071(3) 1.0314(2) 0.4998(2) 0.0518(11) Uani 0.5 1 d G U P H -1
H127 H 0.007056 1.079172 0.491067 0.062 Uiso 0.5 1 calc R U P H -1
C126 C 0.0389(2) 1.03828(18) 0.57157(18) 0.0532(15) Uani 0.5 1 d G U P H -1
H126 H 0.060629 1.090795 0.611873 0.064 Uiso 0.5 1 calc R U P H -1
C125 C 0.0390(2) 0.9683(2) 0.58436(14) 0.0476(11) Uani 0.5 1 d G U P H -1
H125 H 0.060710 0.973055 0.633405 0.057 Uiso 0.5 1 calc R U P H -1
F7A F 0.3045(5) 0.5298(5) 0.3088(4) 0.0518(15) Uani 0.70(2) 1 d D U P A 2
F9A F 0.1595(5) 0.4667(5) 0.2472(3) 0.086(2) Uani 0.70(2) 1 d D U P A 2
C99A C 0.2300(5) 0.5412(4) 0.2937(3) 0.0386(16) Uani 0.70(2) 1 d D U P A 2
F8A F 0.2428(6) 0.5935(5) 0.2602(4) 0.0632(14) Uani 0.70(2) 1 d D U P A 2


_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 Cl1 2.1614(4) . ?
Cu1 P1 2.1777(4) . ?
Cu2 Cl1 2.1689(4) . ?
Cu2 P2 2.1807(4) . ?
P1 N1 1.6959(13) . ?
P1 N2 1.6805(13) . ?
P1 N3 1.7104(14) . ?
P2 N4 1.7148(14) . ?
P2 N5 1.6752(14) . ?
P2 N6 1.6877(13) . ?
N1 C1 1.4410(19) . ?
N1 C14 1.4425(19) . ?
N2 C15 1.442(2) . ?
N2 C28 1.448(2) . ?
N3 C29 1.444(2) . ?
N3 C42 1.457(2) . ?
N4 C43 1.452(2) . ?
N4 C56 1.446(2) . ?
N5 C57 1.446(2) . ?
N5 C70 1.447(2) . ?
N6 C71 1.4347(19) . ?
N6 C84 1.447(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.408(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.459(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.338(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.460(2) . ?
C9 C10 1.404(2) . ?
C9 C14 1.410(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(2) . ?
C15 C16 1.387(2) . ?
C15 C20 1.408(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(3) . ?
C20 C21 1.456(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.337(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.458(3) . ?
C23 C24 1.408(3) . ?
C23 C28 1.404(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C29 C30 1.389(3) . ?
C29 C34 1.396(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(3) . ?
C34 C35 1.450(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.341(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.463(3) . ?
C37 C38 1.405(3) . ?
C37 C42 1.408(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(2) . ?
C43 C44 1.390(2) . ?
C43 C48 1.409(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(2) . ?
C48 C49 1.466(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.341(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.458(3) . ?
C51 C52 1.407(3) . ?
C51 C56 1.400(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(2) . ?
C57 C58 1.388(2) . ?
C57 C62 1.402(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.406(2) . ?
C62 C63 1.459(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.341(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.459(2) . ?
C65 C66 1.405(2) . ?
C65 C70 1.400(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.391(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(2) . ?
C71 C72 1.394(2) . ?
C71 C76 1.407(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.399(2) . ?
C76 C77 1.462(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.340(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.460(3) . ?
C79 C80 1.404(3) . ?
C79 C84 1.401(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.376(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.389(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.392(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(2) . ?
F1 C91 1.336(2) . ?
F2 C91 1.341(2) . ?
F3 C91 1.340(2) . ?
F4 C92 1.340(3) . ?
F5 C92 1.337(2) . ?
F6 C92 1.322(3) . ?
F7 C99 1.343(13) . ?
F8 C99 1.346(12) . ?
F9 C99 1.334(13) . ?
C85 C86 1.403(2) . ?
C85 C90 1.399(2) . ?
C85 B1 1.646(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(2) . ?
C87 C88 1.383(2) . ?
C87 C91 1.493(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.384(3) . ?
C89 C90 1.392(2) . ?
C89 C92 1.497(3) . ?
C90 H90 0.9500 . ?
C93 C94 1.405(3) . ?
C93 C98 1.401(2) . ?
C93 B1 1.646(2) . ?
C94 H94 0.9500 . ?
C94 C95 1.394(2) . ?
C95 C96 1.389(3) . ?
C95 C99 1.495(5) . ?
C95 C99A 1.496(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.376(3) . ?
C97 C98 1.399(3) . ?
C97 C100 1.521(12) . ?
C97 C130 1.520(12) . ?
C97 C129 1.485(6) . ?
C98 H98 0.9500 . ?
C101 C102 1.404(2) . ?
C101 C106 1.399(2) . ?
C101 B1 1.644(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(3) . ?
C103 C104 1.388(3) . ?
C103 C107 1.472(7) . ?
C103 C131 1.532(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(3) . ?
C105 C106 1.394(2) . ?
C105 C108 1.508(4) . ?
C105 C132 1.469(14) . ?
C106 H106 0.9500 . ?
C109 C110 1.397(2) . ?
C109 C114 1.400(2) . ?
C109 B1 1.646(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.394(2) . ?
C111 C112 1.387(3) . ?
C111 C115 1.494(3) . ?
C111 C133 1.506(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(3) . ?
C113 C114 1.392(2) . ?
C113 C116 1.503(3) . ?
C114 H114 0.9500 . ?
C116 F22 1.383(4) . ?
C116 F23 1.307(6) . ?
C116 F24 1.317(7) . ?
C116 F22A 1.304(7) . ?
C116 F23A 1.385(9) . ?
C116 F24A 1.341(8) . ?
F10 C100 1.337(13) . ?
F11 C100 1.348(13) . ?
F12 C100 1.346(13) . ?
F13 C107 1.372(8) . ?
F14 C107 1.300(7) . ?
F15 C107 1.337(8) . ?
F16 C108 1.343(4) . ?
F17 C108 1.339(4) . ?
F18 C108 1.345(4) . ?
F19 C115 1.320(3) . ?
F20 C115 1.337(3) . ?
F21 C115 1.343(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.362(5) . ?
C117 C122 1.384(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.406(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.368(4) . ?
C120 H120 0.9500 . ?
C120 C121 1.375(5) . ?
C121 H121 0.9500 . ?
C121 C122 1.375(5) . ?
C122 H122 0.9500 . ?
F10B C130 1.322(13) . ?
F11B C130 1.353(13) . ?
F12B C130 1.335(13) . ?
F13A C131 1.335(9) . ?
F14A C131 1.304(10) . ?
F15A C131 1.321(10) . ?
F16A C132 1.310(13) . ?
F17A C132 1.307(13) . ?
F18A C132 1.306(13) . ?
F19A C133 1.325(13) . ?
F20A C133 1.312(13) . ?
F21A C133 1.324(13) . ?
C136 H136 0.9500 . ?
C136 C135 1.3900 . ?
C136 C137 1.3900 . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C137 1.3900 . ?
C137 H137 0.9500 . ?
F10A C129 1.321(6) . ?
F11A C129 1.321(7) . ?
F12A C129 1.350(6) . ?
C124 H124 0.9500 . ?
C124 C123 1.3900 . ?
C124 C125 1.3900 . ?
C123 H123 0.9500 . ?
C123 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C125 1.3900 . ?
C125 H125 0.9500 . ?
F7A C99A 1.334(7) . ?
F9A C99A 1.332(6) . ?
C99A F8A 1.322(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 P1 176.51(2) . . ?
Cl1 Cu2 P2 175.44(2) . . ?
Cu1 Cl1 Cu2 118.35(2) . . ?
N1 P1 Cu1 107.74(5) . . ?
N1 P1 N3 104.30(7) . . ?
N2 P1 Cu1 113.70(5) . . ?
N2 P1 N1 113.20(7) . . ?
N2 P1 N3 104.40(7) . . ?
N3 P1 Cu1 113.18(5) . . ?
N4 P2 Cu2 113.99(5) . . ?
N5 P2 Cu2 114.35(5) . . ?
N5 P2 N4 103.85(7) . . ?
N5 P2 N6 113.75(7) . . ?
N6 P2 Cu2 106.28(5) . . ?
N6 P2 N4 104.36(7) . . ?
C1 N1 P1 125.20(10) . . ?
C1 N1 C14 117.62(12) . . ?
C14 N1 P1 117.09(10) . . ?
C15 N2 P1 129.94(11) . . ?
C15 N2 C28 115.80(13) . . ?
C28 N2 P1 113.96(10) . . ?
C29 N3 P1 124.69(11) . . ?
C29 N3 C42 111.22(12) . . ?
C42 N3 P1 110.08(10) . . ?
C43 N4 P2 110.80(10) . . ?
C56 N4 P2 124.69(10) . . ?
C56 N4 C43 110.15(12) . . ?
C57 N5 P2 129.76(11) . . ?
C57 N5 C70 115.49(12) . . ?
C70 N5 P2 114.60(10) . . ?
C71 N6 P2 127.18(11) . . ?
C71 N6 C84 115.42(12) . . ?
C84 N6 P2 117.36(10) . . ?
C2 C1 N1 119.88(14) . . ?
C2 C1 C6 119.49(14) . . ?
C6 C1 N1 120.46(14) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.17(16) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.58(16) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.60(16) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.93(16) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.93(14) . . ?
C5 C6 C1 118.13(15) . . ?
C5 C6 C7 117.94(15) . . ?
C6 C7 H7 116.1 . . ?
C8 C7 C6 127.72(15) . . ?
C8 C7 H7 116.1 . . ?
C7 C8 H8 115.8 . . ?
C7 C8 C9 128.32(15) . . ?
C9 C8 H8 115.8 . . ?
C10 C9 C8 118.13(15) . . ?
C10 C9 C14 117.95(15) . . ?
C14 C9 C8 123.91(15) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.70(16) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.66(16) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.06(16) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.59(15) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 N1 121.06(14) . . ?
C13 C14 N1 118.88(14) . . ?
C13 C14 C9 120.00(14) . . ?
C16 C15 N2 120.62(14) . . ?
C16 C15 C20 120.52(16) . . ?
C20 C15 N2 118.85(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.55(17) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.57(18) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.06(17) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.43(17) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C21 123.99(16) . . ?
C19 C20 C15 117.69(17) . . ?
C19 C20 C21 118.31(16) . . ?
C20 C21 H21 116.1 . . ?
C22 C21 C20 127.71(17) . . ?
C22 C21 H21 116.1 . . ?
C21 C22 H22 116.4 . . ?
C21 C22 C23 127.25(16) . . ?
C23 C22 H22 116.4 . . ?
C24 C23 C22 119.29(16) . . ?
C28 C23 C22 123.47(17) . . ?
C28 C23 C24 117.24(17) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.19(17) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.66(17) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.66(19) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.72(17) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 N2 120.00(15) . . ?
C27 C28 N2 119.40(14) . . ?
C27 C28 C23 120.50(16) . . ?
C30 C29 N3 118.61(17) . . ?
C30 C29 C34 120.94(17) . . ?
C34 C29 N3 120.41(16) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 117.9(2) . . ?
C29 C34 C35 122.92(17) . . ?
C33 C34 C35 119.1(2) . . ?
C34 C35 H35 116.4 . . ?
C36 C35 C34 127.12(17) . . ?
C36 C35 H35 116.4 . . ?
C35 C36 H36 116.7 . . ?
C35 C36 C37 126.60(18) . . ?
C37 C36 H36 116.7 . . ?
C38 C37 C36 119.16(17) . . ?
C38 C37 C42 118.03(17) . . ?
C42 C37 C36 122.78(16) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.87(19) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.33(17) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.71(19) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.50(18) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 N3 119.04(15) . . ?
C41 C42 N3 120.63(15) . . ?
C41 C42 C37 120.25(16) . . ?
C44 C43 N4 120.43(14) . . ?
C44 C43 C48 120.06(15) . . ?
C48 C43 N4 119.48(14) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.32(16) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.18(16) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.72(16) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.06(16) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C49 122.29(15) . . ?
C47 C48 C43 118.31(16) . . ?
C47 C48 C49 119.30(15) . . ?
C48 C49 H49 117.0 . . ?
C50 C49 C48 125.95(16) . . ?
C50 C49 H49 117.0 . . ?
C49 C50 H50 116.6 . . ?
C49 C50 C51 126.89(15) . . ?
C51 C50 H50 116.6 . . ?
C52 C51 C50 119.33(16) . . ?
C56 C51 C50 122.72(16) . . ?
C56 C51 C52 117.93(17) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.02(17) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.15(17) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.84(18) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.06(17) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 N4 120.51(15) . . ?
C55 C56 N4 118.48(14) . . ?
C55 C56 C51 120.94(16) . . ?
C58 C57 N5 120.45(15) . . ?
C58 C57 C62 120.61(15) . . ?
C62 C57 N5 118.93(15) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.24(17) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.75(18) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 119.99(17) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.68(18) . . ?
C62 C61 H61 119.2 . . ?
C57 C62 C61 117.57(17) . . ?
C57 C62 C63 124.01(15) . . ?
C61 C62 C63 118.42(16) . . ?
C62 C63 H63 116.2 . . ?
C64 C63 C62 127.67(16) . . ?
C64 C63 H63 116.2 . . ?
C63 C64 H64 116.4 . . ?
C63 C64 C65 127.13(16) . . ?
C65 C64 H64 116.4 . . ?
C66 C65 C64 119.01(15) . . ?
C70 C65 C64 123.42(15) . . ?
C70 C65 C66 117.54(16) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.70(16) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.86(16) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.62(17) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.45(17) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 N5 119.86(15) . . ?
C69 C70 N5 119.33(15) . . ?
C69 C70 C65 120.77(15) . . ?
C72 C71 N6 120.17(14) . . ?
C72 C71 C76 119.93(14) . . ?
C76 C71 N6 119.84(14) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.76(15) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.75(16) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.58(15) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.82(16) . . ?
C76 C75 H75 119.1 . . ?
C71 C76 C77 123.82(15) . . ?
C75 C76 C71 118.08(15) . . ?
C75 C76 C77 118.10(15) . . ?
C76 C77 H77 116.1 . . ?
C78 C77 C76 127.72(17) . . ?
C78 C77 H77 116.1 . . ?
C77 C78 H78 116.6 . . ?
C77 C78 C79 126.74(17) . . ?
C79 C78 H78 116.6 . . ?
C80 C79 C78 118.10(18) . . ?
C84 C79 C78 123.76(16) . . ?
C84 C79 C80 118.10(18) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(2) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.01(18) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.7(2) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.33(19) . . ?
C84 C83 H83 119.8 . . ?
C79 C84 N6 120.45(15) . . ?
C83 C84 N6 119.14(15) . . ?
C83 C84 C79 120.39(16) . . ?
C86 C85 B1 119.91(14) . . ?
C90 C85 C86 115.77(15) . . ?
C90 C85 B1 124.32(14) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 C85 122.25(16) . . ?
C87 C86 H86 118.9 . . ?
C86 C87 C91 119.36(16) . . ?
C88 C87 C86 120.73(16) . . ?
C88 C87 C91 119.73(15) . . ?
C87 C88 H88 121.0 . . ?
C87 C88 C89 118.02(16) . . ?
C89 C88 H88 121.0 . . ?
C88 C89 C90 121.23(16) . . ?
C88 C89 C92 117.51(16) . . ?
C90 C89 C92 121.26(17) . . ?
C85 C90 H90 119.1 . . ?
C89 C90 C85 121.89(16) . . ?
C89 C90 H90 119.1 . . ?
F1 C91 F2 105.64(15) . . ?
F1 C91 F3 106.51(14) . . ?
F1 C91 C87 113.67(14) . . ?
F2 C91 C87 110.99(14) . . ?
F3 C91 F2 106.00(15) . . ?
F3 C91 C87 113.43(15) . . ?
F4 C92 C89 111.4(2) . . ?
F5 C92 F4 104.57(17) . . ?
F5 C92 C89 112.60(16) . . ?
F6 C92 F4 106.82(19) . . ?
F6 C92 F5 107.2(2) . . ?
F6 C92 C89 113.61(17) . . ?
C94 C93 B1 119.76(15) . . ?
C98 C93 C94 115.62(16) . . ?
C98 C93 B1 124.61(16) . . ?
C93 C94 H94 118.8 . . ?
C95 C94 C93 122.33(18) . . ?
C95 C94 H94 118.8 . . ?
C94 C95 C99 117.0(7) . . ?
C94 C95 C99A 121.8(3) . . ?
C96 C95 C94 120.67(19) . . ?
C96 C95 C99 122.0(7) . . ?
C96 C95 C99A 117.5(3) . . ?
C95 C96 H96 120.9 . . ?
C97 C96 C95 118.19(17) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 C98 121.19(18) . . ?
C96 C97 C100 121.6(6) . . ?
C96 C97 C130 127.0(6) . . ?
C96 C97 C129 117.5(3) . . ?
C98 C97 C100 117.2(6) . . ?
C98 C97 C130 111.7(6) . . ?
C98 C97 C129 121.3(3) . . ?
C93 C98 H98 119.0 . . ?
C97 C98 C93 121.98(18) . . ?
C97 C98 H98 119.0 . . ?
F7 C99 F8 102.3(14) . . ?
F7 C99 C95 116.5(14) . . ?
F8 C99 C95 115.0(10) . . ?
F9 C99 F7 99.2(12) . . ?
F9 C99 F8 101.3(12) . . ?
F9 C99 C95 119.7(12) . . ?
C102 C101 B1 120.12(15) . . ?
C106 C101 C102 115.41(16) . . ?
C106 C101 B1 124.47(15) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 C101 122.29(17) . . ?
C103 C102 H102 118.9 . . ?
C102 C103 C107 117.9(3) . . ?
C102 C103 C131 120.7(4) . . ?
C104 C103 C102 121.01(17) . . ?
C104 C103 C107 121.1(3) . . ?
C104 C103 C131 118.0(4) . . ?
C103 C104 H104 121.1 . . ?
C105 C104 C103 117.78(17) . . ?
C105 C104 H104 121.1 . . ?
C104 C105 C106 120.91(17) . . ?
C104 C105 C108 120.3(2) . . ?
C104 C105 C132 117.6(6) . . ?
C106 C105 C108 118.8(2) . . ?
C106 C105 C132 121.4(6) . . ?
C101 C106 H106 118.7 . . ?
C105 C106 C101 122.52(16) . . ?
C105 C106 H106 118.7 . . ?
C110 C109 C114 115.88(15) . . ?
C110 C109 B1 119.08(14) . . ?
C114 C109 B1 124.90(15) . . ?
C109 C110 H110 118.9 . . ?
C111 C110 C109 122.25(16) . . ?
C111 C110 H110 118.9 . . ?
C110 C111 C115 119.79(18) . . ?
C110 C111 C133 123.8(6) . . ?
C112 C111 C110 120.86(17) . . ?
C112 C111 C115 119.34(18) . . ?
C112 C111 C133 113.1(7) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 C111 117.91(16) . . ?
C113 C112 H112 121.0 . . ?
C112 C113 C114 120.95(17) . . ?
C112 C113 C116 118.49(17) . . ?
C114 C113 C116 120.52(17) . . ?
C109 C114 H114 118.9 . . ?
C113 C114 C109 122.13(16) . . ?
C113 C114 H114 118.9 . . ?
F22 C116 C113 110.5(3) . . ?
F23 C116 C113 115.8(4) . . ?
F23 C116 F22 105.3(3) . . ?
F23 C116 F24 104.1(6) . . ?
F24 C116 C113 115.9(5) . . ?
F24 C116 F22 104.0(5) . . ?
F22A C116 C113 114.2(4) . . ?
F22A C116 F23A 101.8(6) . . ?
F22A C116 F24A 112.9(9) . . ?
F23A C116 C113 107.5(6) . . ?
F24A C116 C113 111.5(7) . . ?
F24A C116 F23A 108.2(8) . . ?
C93 B1 C85 107.57(13) . . ?
C93 B1 C109 110.41(13) . . ?
C101 B1 C85 109.90(13) . . ?
C101 B1 C93 111.20(13) . . ?
C101 B1 C109 107.99(13) . . ?
C109 B1 C85 109.78(13) . . ?
F10 C100 C97 112.2(10) . . ?
F10 C100 F11 106.9(12) . . ?
F10 C100 F12 108.9(12) . . ?
F11 C100 C97 112.6(10) . . ?
F12 C100 C97 109.8(10) . . ?
F12 C100 F11 106.1(11) . . ?
F13 C107 C103 110.9(6) . . ?
F14 C107 C103 114.9(6) . . ?
F14 C107 F13 104.8(6) . . ?
F14 C107 F15 107.3(7) . . ?
F15 C107 C103 114.2(6) . . ?
F15 C107 F13 103.6(7) . . ?
F16 C108 C105 112.9(3) . . ?
F16 C108 F18 105.9(3) . . ?
F17 C108 C105 114.2(3) . . ?
F17 C108 F16 105.0(3) . . ?
F17 C108 F18 104.4(3) . . ?
F18 C108 C105 113.4(3) . . ?
F19 C115 C111 112.3(2) . . ?
F19 C115 F20 107.6(2) . . ?
F19 C115 F21 106.7(2) . . ?
F20 C115 C111 112.9(2) . . ?
F20 C115 F21 103.1(2) . . ?
F21 C115 C111 113.68(19) . . ?
C118 C117 H117 120.0 . . ?
C118 C117 C122 119.9(3) . . ?
C122 C117 H117 120.0 . . ?
C117 C118 H118 119.8 . . ?
C117 C118 C119 120.4(3) . . ?
C119 C118 H118 119.8 . . ?
C118 C119 H119 120.5 . . ?
C120 C119 C118 119.0(3) . . ?
C120 C119 H119 120.5 . . ?
C119 C120 H120 119.8 . . ?
C119 C120 C121 120.5(3) . . ?
C121 C120 H120 119.8 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.4(3) . . ?
C122 C121 H121 119.8 . . ?
C117 C122 H122 120.1 . . ?
C121 C122 C117 119.8(3) . . ?
C121 C122 H122 120.1 . . ?
F10B C130 C97 114.1(11) . . ?
F10B C130 F11B 99.8(11) . . ?
F10B C130 F12B 103.1(14) . . ?
F11B C130 C97 124.5(11) . . ?
F12B C130 C97 113.1(11) . . ?
F12B C130 F11B 99.3(11) . . ?
F13A C131 C103 110.5(7) . . ?
F14A C131 C103 112.3(7) . . ?
F14A C131 F13A 98.1(7) . . ?
F14A C131 F15A 116.0(11) . . ?
F15A C131 C103 112.1(10) . . ?
F15A C131 F13A 106.6(10) . . ?
F16A C132 C105 111.0(12) . . ?
F17A C132 C105 110.3(11) . . ?
F17A C132 F16A 115.6(15) . . ?
F18A C132 C105 104.6(11) . . ?
F18A C132 F16A 108.6(14) . . ?
F18A C132 F17A 106.2(13) . . ?
F19A C133 C111 114.4(11) . . ?
F20A C133 C111 119.1(12) . . ?
F20A C133 F19A 110.5(15) . . ?
F20A C133 F21A 103.3(16) . . ?
F21A C133 C111 101.6(11) . . ?
F21A C133 F19A 105.9(15) . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C135 C134 C139 120.0 . . ?
C139 C134 H134 120.0 . . ?
C134 C139 H139 120.0 . . ?
C138 C139 C134 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C137 C138 H138 120.0 . . ?
C136 C137 H137 120.0 . . ?
C138 C137 C136 120.0 . . ?
C138 C137 H137 120.0 . . ?
F10A C129 C97 114.1(5) . . ?
F10A C129 F11A 108.7(5) . . ?
F10A C129 F12A 104.3(5) . . ?
F11A C129 C97 111.4(4) . . ?
F11A C129 F12A 107.8(6) . . ?
F12A C129 C97 110.2(4) . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C128 C123 C124 120.0 . . ?
C128 C123 H123 120.0 . . ?
C123 C128 H128 120.0 . . ?
C123 C128 C127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
F7A C99A C95 111.8(6) . . ?
F9A C99A C95 109.2(5) . . ?
F9A C99A F7A 108.1(6) . . ?
F8A C99A C95 112.2(4) . . ?
F8A C99A F7A 106.5(6) . . ?
F8A C99A F9A 108.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 177.76(11) . . . . ?
Cu1 P1 N1 C14 1.15(12) . . . . ?
Cu1 P1 N2 C15 155.67(12) . . . . ?
Cu1 P1 N2 C28 -31.02(12) . . . . ?
Cu1 P1 N3 C29 -97.93(13) . . . . ?
Cu1 P1 N3 C42 38.25(11) . . . . ?
Cu2 P2 N4 C43 37.25(11) . . . . ?
Cu2 P2 N4 C56 -98.08(12) . . . . ?
Cu2 P2 N5 C57 158.41(13) . . . . ?
Cu2 P2 N5 C70 -26.42(13) . . . . ?
Cu2 P2 N6 C71 174.52(12) . . . . ?
Cu2 P2 N6 C84 -2.87(13) . . . . ?
P1 N1 C1 C2 63.70(19) . . . . ?
P1 N1 C1 C6 -111.53(15) . . . . ?
P1 N1 C14 C9 115.42(14) . . . . ?
P1 N1 C14 C13 -61.64(17) . . . . ?
P1 N2 C15 C16 59.3(2) . . . . ?
P1 N2 C15 C20 -119.70(16) . . . . ?
P1 N2 C28 C23 118.75(14) . . . . ?
P1 N2 C28 C27 -57.60(17) . . . . ?
P1 N3 C29 C30 -115.01(16) . . . . ?
P1 N3 C29 C34 67.21(19) . . . . ?
P1 N3 C42 C37 -69.51(16) . . . . ?
P1 N3 C42 C41 107.26(15) . . . . ?
P2 N4 C43 C44 110.62(15) . . . . ?
P2 N4 C43 C48 -67.43(17) . . . . ?
P2 N4 C56 C51 68.26(18) . . . . ?
P2 N4 C56 C55 -114.63(15) . . . . ?
P2 N5 C57 C58 61.1(2) . . . . ?
P2 N5 C57 C62 -117.95(16) . . . . ?
P2 N5 C70 C65 115.88(14) . . . . ?
P2 N5 C70 C69 -61.83(18) . . . . ?
P2 N6 C71 C72 65.78(19) . . . . ?
P2 N6 C71 C76 -111.25(16) . . . . ?
P2 N6 C84 C79 111.21(15) . . . . ?
P2 N6 C84 C83 -67.34(18) . . . . ?
N1 P1 N2 C15 -80.94(15) . . . . ?
N1 P1 N2 C28 92.37(12) . . . . ?
N1 P1 N3 C29 145.25(13) . . . . ?
N1 P1 N3 C42 -78.57(11) . . . . ?
N1 C1 C2 C3 -172.33(16) . . . . ?
N1 C1 C6 C5 171.45(14) . . . . ?
N1 C1 C6 C7 -9.2(2) . . . . ?
N2 P1 N1 C1 51.15(14) . . . . ?
N2 P1 N1 C14 -125.46(11) . . . . ?
N2 P1 N3 C29 26.22(14) . . . . ?
N2 P1 N3 C42 162.41(10) . . . . ?
N2 C15 C16 C17 -174.16(15) . . . . ?
N2 C15 C20 C19 174.55(15) . . . . ?
N2 C15 C20 C21 -6.7(2) . . . . ?
N3 P1 N1 C1 -61.71(14) . . . . ?
N3 P1 N1 C14 121.69(11) . . . . ?
N3 P1 N2 C15 31.86(15) . . . . ?
N3 P1 N2 C28 -154.83(11) . . . . ?
N3 C29 C30 C31 179.92(16) . . . . ?
N3 C29 C34 C33 -178.53(16) . . . . ?
N3 C29 C34 C35 4.3(3) . . . . ?
N4 P2 N5 C57 33.58(16) . . . . ?
N4 P2 N5 C70 -151.25(11) . . . . ?
N4 P2 N6 C71 -64.69(14) . . . . ?
N4 P2 N6 C84 117.92(12) . . . . ?
N4 C43 C44 C45 -174.37(15) . . . . ?
N4 C43 C48 C47 171.15(15) . . . . ?
N4 C43 C48 C49 -12.7(2) . . . . ?
N5 P2 N4 C43 162.32(10) . . . . ?
N5 P2 N4 C56 26.98(14) . . . . ?
N5 P2 N6 C71 47.81(15) . . . . ?
N5 P2 N6 C84 -129.58(12) . . . . ?
N5 C57 C58 C59 -174.71(15) . . . . ?
N5 C57 C62 C61 174.48(15) . . . . ?
N5 C57 C62 C63 -6.0(2) . . . . ?
N6 P2 N4 C43 -78.26(11) . . . . ?
N6 P2 N4 C56 146.41(12) . . . . ?
N6 P2 N5 C57 -79.22(16) . . . . ?
N6 P2 N5 C70 95.95(12) . . . . ?
N6 C71 C72 C73 -174.59(15) . . . . ?
N6 C71 C76 C75 173.72(14) . . . . ?
N6 C71 C76 C77 -6.7(2) . . . . ?
C1 N1 C14 C9 -61.45(19) . . . . ?
C1 N1 C14 C13 121.49(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C6 C7 C8 -28.0(3) . . . . ?
C2 C1 C6 C5 -3.8(2) . . . . ?
C2 C1 C6 C7 175.59(15) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 2.4(2) . . . . ?
C4 C5 C6 C7 -176.99(16) . . . . ?
C5 C6 C7 C8 151.44(17) . . . . ?
C6 C1 C2 C3 2.9(3) . . . . ?
C6 C7 C8 C9 3.3(3) . . . . ?
C7 C8 C9 C10 -154.63(18) . . . . ?
C7 C8 C9 C14 26.2(3) . . . . ?
C8 C9 C10 C11 179.72(16) . . . . ?
C8 C9 C14 N1 4.4(2) . . . . ?
C8 C9 C14 C13 -178.60(15) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C9 C14 N1 -174.82(14) . . . . ?
C10 C9 C14 C13 2.2(2) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 1.2(2) . . . . ?
C12 C13 C14 N1 174.77(14) . . . . ?
C12 C13 C14 C9 -2.3(2) . . . . ?
C14 N1 C1 C2 -119.71(16) . . . . ?
C14 N1 C1 C6 65.06(19) . . . . ?
C14 C9 C10 C11 -1.0(2) . . . . ?
C15 N2 C28 C23 -66.94(19) . . . . ?
C15 N2 C28 C27 116.70(16) . . . . ?
C15 C16 C17 C18 -2.0(3) . . . . ?
C15 C20 C21 C22 -30.2(3) . . . . ?
C16 C15 C20 C19 -4.4(2) . . . . ?
C16 C15 C20 C21 174.33(16) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 C15 1.4(3) . . . . ?
C18 C19 C20 C21 -177.39(17) . . . . ?
C19 C20 C21 C22 148.57(19) . . . . ?
C20 C15 C16 C17 4.8(2) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -150.18(18) . . . . ?
C21 C22 C23 C28 29.2(3) . . . . ?
C22 C23 C24 C25 179.01(16) . . . . ?
C22 C23 C28 N2 6.0(2) . . . . ?
C22 C23 C28 C27 -177.65(16) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C23 C28 N2 -174.56(14) . . . . ?
C24 C23 C28 C27 1.7(2) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C28 1.4(3) . . . . ?
C26 C27 C28 N2 174.06(15) . . . . ?
C26 C27 C28 C23 -2.3(2) . . . . ?
C28 N2 C15 C16 -113.95(17) . . . . ?
C28 N2 C15 C20 67.09(19) . . . . ?
C28 C23 C24 C25 -0.4(2) . . . . ?
C29 N3 C42 C37 72.85(19) . . . . ?
C29 N3 C42 C41 -110.38(17) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C29 C34 C35 C36 32.7(3) . . . . ?
C30 C29 C34 C33 3.7(3) . . . . ?
C30 C29 C34 C35 -173.44(17) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C29 -2.7(3) . . . . ?
C32 C33 C34 C35 174.58(19) . . . . ?
C33 C34 C35 C36 -144.4(2) . . . . ?
C34 C29 C30 C31 -2.3(3) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C35 C36 C37 C38 147.96(19) . . . . ?
C35 C36 C37 C42 -30.0(3) . . . . ?
C36 C37 C38 C39 -174.33(18) . . . . ?
C36 C37 C42 N3 -11.5(2) . . . . ?
C36 C37 C42 C41 171.71(16) . . . . ?
C37 C38 C39 C40 1.0(3) . . . . ?
C38 C37 C42 N3 170.50(15) . . . . ?
C38 C37 C42 C41 -6.3(2) . . . . ?
C38 C39 C40 C41 -3.2(3) . . . . ?
C39 C40 C41 C42 0.7(3) . . . . ?
C40 C41 C42 N3 -172.55(15) . . . . ?
C40 C41 C42 C37 4.2(3) . . . . ?
C42 N3 C29 C30 109.22(17) . . . . ?
C42 N3 C29 C34 -68.56(19) . . . . ?
C42 C37 C38 C39 3.7(3) . . . . ?
C43 N4 C56 C51 -67.31(18) . . . . ?
C43 N4 C56 C55 109.80(16) . . . . ?
C43 C44 C45 C46 1.2(3) . . . . ?
C43 C48 C49 C50 -31.4(3) . . . . ?
C44 C43 C48 C47 -6.9(2) . . . . ?
C44 C43 C48 C49 169.28(16) . . . . ?
C44 C45 C46 C47 -2.7(3) . . . . ?
C45 C46 C47 C48 -0.7(3) . . . . ?
C46 C47 C48 C43 5.5(3) . . . . ?
C46 C47 C48 C49 -170.84(17) . . . . ?
C47 C48 C49 C50 144.76(18) . . . . ?
C48 C43 C44 C45 3.7(3) . . . . ?
C48 C49 C50 C51 2.2(3) . . . . ?
C49 C50 C51 C52 -144.02(18) . . . . ?
C49 C50 C51 C56 34.3(3) . . . . ?
C50 C51 C52 C53 175.84(17) . . . . ?
C50 C51 C56 N4 1.6(2) . . . . ?
C50 C51 C56 C55 -175.40(15) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
C52 C51 C56 N4 179.97(14) . . . . ?
C52 C51 C56 C55 2.9(2) . . . . ?
C52 C53 C54 C55 1.3(3) . . . . ?
C53 C54 C55 C56 -0.9(3) . . . . ?
C54 C55 C56 N4 -178.35(15) . . . . ?
C54 C55 C56 C51 -1.3(3) . . . . ?
C56 N4 C43 C44 -107.39(17) . . . . ?
C56 N4 C43 C48 74.57(18) . . . . ?
C56 C51 C52 C53 -2.5(3) . . . . ?
C57 N5 C70 C65 -68.23(19) . . . . ?
C57 N5 C70 C69 114.06(17) . . . . ?
C57 C58 C59 C60 -1.4(3) . . . . ?
C57 C62 C63 C64 -29.9(3) . . . . ?
C58 C57 C62 C61 -4.6(2) . . . . ?
C58 C57 C62 C63 174.89(16) . . . . ?
C58 C59 C60 C61 -1.3(3) . . . . ?
C59 C60 C61 C62 0.9(3) . . . . ?
C60 C61 C62 C57 2.0(3) . . . . ?
C60 C61 C62 C63 -177.53(17) . . . . ?
C61 C62 C63 C64 149.57(18) . . . . ?
C62 C57 C58 C59 4.4(3) . . . . ?
C62 C63 C64 C65 -0.1(3) . . . . ?
C63 C64 C65 C66 -148.74(18) . . . . ?
C63 C64 C65 C70 29.2(3) . . . . ?
C64 C65 C66 C67 176.24(16) . . . . ?
C64 C65 C70 N5 7.5(2) . . . . ?
C64 C65 C70 C69 -174.87(16) . . . . ?
C65 C66 C67 C68 -0.1(3) . . . . ?
C66 C65 C70 N5 -174.60(14) . . . . ?
C66 C65 C70 C69 3.1(2) . . . . ?
C66 C67 C68 C69 0.7(3) . . . . ?
C67 C68 C69 C70 0.5(3) . . . . ?
C68 C69 C70 N5 175.17(16) . . . . ?
C68 C69 C70 C65 -2.5(3) . . . . ?
C70 N5 C57 C58 -113.99(17) . . . . ?
C70 N5 C57 C62 66.92(19) . . . . ?
C70 C65 C66 C67 -1.8(2) . . . . ?
C71 N6 C84 C79 -66.49(19) . . . . ?
C71 N6 C84 C83 114.97(16) . . . . ?
C71 C72 C73 C74 0.1(3) . . . . ?
C71 C76 C77 C78 -29.1(3) . . . . ?
C72 C71 C76 C75 -3.3(2) . . . . ?
C72 C71 C76 C77 176.30(15) . . . . ?
C72 C73 C74 C75 -1.6(3) . . . . ?
C73 C74 C75 C76 0.6(3) . . . . ?
C74 C75 C76 C71 1.8(3) . . . . ?
C74 C75 C76 C77 -177.83(16) . . . . ?
C75 C76 C77 C78 150.48(18) . . . . ?
C76 C71 C72 C73 2.4(2) . . . . ?
C76 C77 C78 C79 -0.6(3) . . . . ?
C77 C78 C79 C80 -147.62(19) . . . . ?
C77 C78 C79 C84 30.0(3) . . . . ?
C78 C79 C80 C81 175.66(18) . . . . ?
C78 C79 C84 N6 6.1(2) . . . . ?
C78 C79 C84 C83 -175.34(16) . . . . ?
C79 C80 C81 C82 0.7(3) . . . . ?
C80 C79 C84 N6 -176.27(15) . . . . ?
C80 C79 C84 C83 2.3(2) . . . . ?
C80 C81 C82 C83 0.6(3) . . . . ?
C81 C82 C83 C84 -0.4(3) . . . . ?
C82 C83 C84 N6 177.47(15) . . . . ?
C82 C83 C84 C79 -1.1(3) . . . . ?
C84 N6 C71 C72 -116.79(17) . . . . ?
C84 N6 C71 C76 66.18(19) . . . . ?
C84 C79 C80 C81 -2.1(3) . . . . ?
C85 C86 C87 C88 3.0(2) . . . . ?
C85 C86 C87 C91 -172.09(15) . . . . ?
C86 C85 C90 C89 -2.2(2) . . . . ?
C86 C85 B1 C93 58.45(19) . . . . ?
C86 C85 B1 C101 -62.75(18) . . . . ?
C86 C85 B1 C109 178.62(14) . . . . ?
C86 C87 C88 C89 -2.6(2) . . . . ?
C86 C87 C91 F1 -48.1(2) . . . . ?
C86 C87 C91 F2 70.8(2) . . . . ?
C86 C87 C91 F3 -169.96(15) . . . . ?
C87 C88 C89 C90 -0.2(2) . . . . ?
C87 C88 C89 C92 178.74(17) . . . . ?
C88 C87 C91 F1 136.73(16) . . . . ?
C88 C87 C91 F2 -104.35(19) . . . . ?
C88 C87 C91 F3 14.9(2) . . . . ?
C88 C89 C90 C85 2.7(3) . . . . ?
C88 C89 C92 F4 -68.6(2) . . . . ?
C88 C89 C92 F5 48.6(3) . . . . ?
C88 C89 C92 F6 170.72(19) . . . . ?
C90 C85 C86 C87 -0.6(2) . . . . ?
C90 C85 B1 C93 -122.47(16) . . . . ?
C90 C85 B1 C101 116.33(17) . . . . ?
C90 C85 B1 C109 -2.3(2) . . . . ?
C90 C89 C92 F4 110.4(2) . . . . ?
C90 C89 C92 F5 -132.45(19) . . . . ?
C90 C89 C92 F6 -10.3(3) . . . . ?
C91 C87 C88 C89 172.55(15) . . . . ?
C92 C89 C90 C85 -176.21(17) . . . . ?
C93 C94 C95 C96 1.8(3) . . . . ?
C93 C94 C95 C99 -171.7(8) . . . . ?
C93 C94 C95 C99A -178.4(3) . . . . ?
C94 C93 C98 C97 0.3(2) . . . . ?
C94 C93 B1 C85 52.12(19) . . . . ?
C94 C93 B1 C101 172.50(14) . . . . ?
C94 C93 B1 C109 -67.65(19) . . . . ?
C94 C95 C96 C97 -0.3(3) . . . . ?
C94 C95 C99 F7 -42(2) . . . . ?
C94 C95 C99 F8 -161.9(13) . . . . ?
C94 C95 C99 F9 77.2(16) . . . . ?
C94 C95 C99A F7A -15.3(8) . . . . ?
C94 C95 C99A F9A 104.3(7) . . . . ?
C94 C95 C99A F8A -134.9(6) . . . . ?
C95 C96 C97 C98 -1.1(3) . . . . ?
C95 C96 C97 C100 179.1(7) . . . . ?
C95 C96 C97 C130 -177.7(8) . . . . ?
C95 C96 C97 C129 -179.7(3) . . . . ?
C96 C95 C99 F7 144.4(14) . . . . ?
C96 C95 C99 F8 24.7(17) . . . . ?
C96 C95 C99 F9 -96.3(13) . . . . ?
C96 C95 C99A F7A 164.4(6) . . . . ?
C96 C95 C99A F9A -75.9(7) . . . . ?
C96 C95 C99A F8A 44.8(7) . . . . ?
C96 C97 C98 C93 1.1(3) . . . . ?
C96 C97 C100 F10 10.1(14) . . . . ?
C96 C97 C100 F11 130.8(10) . . . . ?
C96 C97 C100 F12 -111.1(9) . . . . ?
C96 C97 C130 F10B 45.6(16) . . . . ?
C96 C97 C130 F11B 167.7(10) . . . . ?
C96 C97 C130 F12B -71.9(14) . . . . ?
C96 C97 C129 F10A -29.1(6) . . . . ?
C96 C97 C129 F11A 94.4(5) . . . . ?
C96 C97 C129 F12A -146.0(5) . . . . ?
C98 C93 C94 C95 -1.7(2) . . . . ?
C98 C93 B1 C85 -129.57(16) . . . . ?
C98 C93 B1 C101 -9.2(2) . . . . ?
C98 C93 B1 C109 110.67(17) . . . . ?
C98 C97 C100 F10 -169.7(9) . . . . ?
C98 C97 C100 F11 -49.0(13) . . . . ?
C98 C97 C100 F12 69.1(11) . . . . ?
C98 C97 C130 F10B -131.3(13) . . . . ?
C98 C97 C130 F11B -9.1(16) . . . . ?
C98 C97 C130 F12B 111.3(12) . . . . ?
C98 C97 C129 F10A 152.3(4) . . . . ?
C98 C97 C129 F11A -84.2(5) . . . . ?
C98 C97 C129 F12A 35.5(7) . . . . ?
C99 C95 C96 C97 172.9(8) . . . . ?
C101 C102 C103 C104 -2.6(3) . . . . ?
C101 C102 C103 C107 175.9(4) . . . . ?
C101 C102 C103 C131 170.9(4) . . . . ?
C102 C101 C106 C105 -1.6(2) . . . . ?
C102 C101 B1 C85 -178.74(15) . . . . ?
C102 C101 B1 C93 62.3(2) . . . . ?
C102 C101 B1 C109 -59.01(19) . . . . ?
C102 C103 C104 C105 0.2(3) . . . . ?
C102 C103 C107 F13 -63.4(6) . . . . ?
C102 C103 C107 F14 55.3(8) . . . . ?
C102 C103 C107 F15 179.9(7) . . . . ?
C102 C103 C131 F13A -82.7(9) . . . . ?
C102 C103 C131 F14A 25.7(10) . . . . ?
C102 C103 C131 F15A 158.5(8) . . . . ?
C103 C104 C105 C106 1.5(3) . . . . ?
C103 C104 C105 C108 -177.3(2) . . . . ?
C103 C104 C105 C132 179.0(7) . . . . ?
C104 C103 C107 F13 115.1(6) . . . . ?
C104 C103 C107 F14 -126.2(7) . . . . ?
C104 C103 C107 F15 -1.6(10) . . . . ?
C104 C103 C131 F13A 91.0(8) . . . . ?
C104 C103 C131 F14A -160.6(8) . . . . ?
C104 C103 C131 F15A -27.8(11) . . . . ?
C104 C105 C106 C101 -0.8(3) . . . . ?
C104 C105 C108 F16 -32.6(5) . . . . ?
C104 C105 C108 F17 -152.5(3) . . . . ?
C104 C105 C108 F18 88.0(4) . . . . ?
C104 C105 C132 F16A 0.7(18) . . . . ?
C104 C105 C132 F17A -128.7(11) . . . . ?
C104 C105 C132 F18A 117.6(14) . . . . ?
C106 C101 C102 C103 3.2(3) . . . . ?
C106 C101 B1 C85 1.4(2) . . . . ?
C106 C101 B1 C93 -117.62(17) . . . . ?
C106 C101 B1 C109 121.10(17) . . . . ?
C106 C105 C108 F16 148.6(4) . . . . ?
C106 C105 C108 F17 28.7(4) . . . . ?
C106 C105 C108 F18 -90.8(4) . . . . ?
C106 C105 C132 F16A 178.1(12) . . . . ?
C106 C105 C132 F17A 48.8(14) . . . . ?
C106 C105 C132 F18A -65.0(15) . . . . ?
C109 C110 C111 C112 -0.1(3) . . . . ?
C109 C110 C111 C115 178.98(19) . . . . ?
C109 C110 C111 C133 -161.8(9) . . . . ?
C110 C109 C114 C113 -1.7(2) . . . . ?
C110 C109 B1 C85 75.31(18) . . . . ?
C110 C109 B1 C93 -166.26(15) . . . . ?
C110 C109 B1 C101 -44.50(19) . . . . ?
C110 C111 C112 C113 -0.4(3) . . . . ?
C110 C111 C115 F19 100.8(3) . . . . ?
C110 C111 C115 F20 -137.4(2) . . . . ?
C110 C111 C115 F21 -20.5(3) . . . . ?
C110 C111 C133 F19A 29.2(19) . . . . ?
C110 C111 C133 F20A 163.0(12) . . . . ?
C110 C111 C133 F21A -84.4(13) . . . . ?
C111 C112 C113 C114 -0.2(3) . . . . ?
C111 C112 C113 C116 177.85(18) . . . . ?
C112 C111 C115 F19 -80.1(3) . . . . ?
C112 C111 C115 F20 41.7(3) . . . . ?
C112 C111 C115 F21 158.6(2) . . . . ?
C112 C111 C133 F19A -133.8(13) . . . . ?
C112 C111 C133 F20A 0.0(18) . . . . ?
C112 C111 C133 F21A 112.6(11) . . . . ?
C112 C113 C114 C109 1.3(3) . . . . ?
C112 C113 C116 F22 -57.9(5) . . . . ?
C112 C113 C116 F23 61.7(6) . . . . ?
C112 C113 C116 F24 -175.9(6) . . . . ?
C112 C113 C116 F22A -31.3(11) . . . . ?
C112 C113 C116 F23A 80.9(7) . . . . ?
C112 C113 C116 F24A -160.8(8) . . . . ?
C114 C109 C110 C111 1.2(3) . . . . ?
C114 C109 B1 C85 -100.34(18) . . . . ?
C114 C109 B1 C93 18.1(2) . . . . ?
C114 C109 B1 C101 139.85(16) . . . . ?
C114 C113 C116 F22 120.1(5) . . . . ?
C114 C113 C116 F23 -120.3(6) . . . . ?
C114 C113 C116 F24 2.1(6) . . . . ?
C114 C113 C116 F22A 146.7(10) . . . . ?
C114 C113 C116 F23A -101.1(7) . . . . ?
C114 C113 C116 F24A 17.2(8) . . . . ?
C116 C113 C114 C109 -176.68(17) . . . . ?
B1 C85 C86 C87 178.56(15) . . . . ?
B1 C85 C90 C89 178.65(15) . . . . ?
B1 C93 C94 C95 176.72(15) . . . . ?
B1 C93 C98 C97 -178.10(16) . . . . ?
B1 C101 C102 C103 -176.68(17) . . . . ?
B1 C101 C106 C105 178.33(16) . . . . ?
B1 C109 C110 C111 -174.89(16) . . . . ?
B1 C109 C114 C113 174.05(16) . . . . ?
C100 C97 C98 C93 -179.1(6) . . . . ?
C107 C103 C104 C105 -178.3(4) . . . . ?
C108 C105 C106 C101 178.0(2) . . . . ?
C115 C111 C112 C113 -179.5(2) . . . . ?
C117 C118 C119 C120 0.4(4) . . . . ?
C118 C117 C122 C121 1.1(4) . . . . ?
C118 C119 C120 C121 0.4(5) . . . . ?
C119 C120 C121 C122 -0.5(5) . . . . ?
C120 C121 C122 C117 -0.2(5) . . . . ?
C122 C117 C118 C119 -1.2(4) . . . . ?
C130 C97 C98 C93 178.2(7) . . . . ?
C131 C103 C104 C105 -173.5(4) . . . . ?
C132 C105 C106 C101 -178.1(8) . . . . ?
C133 C111 C112 C113 163.1(8) . . . . ?
C136 C135 C134 C139 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C135 C134 C139 C138 0.0 . . . . ?
C134 C139 C138 C137 0.0 . . . . ?
C139 C138 C137 C136 0.0 . . . . ?
C137 C136 C135 C134 0.0 . . . . ?
C129 C97 C98 C93 179.7(3) . . . . ?
C124 C123 C128 C127 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C123 C128 C127 C126 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C127 C126 C125 C124 0.0 . . . . ?
C125 C124 C123 C128 0.0 . . . . ?
C99A C95 C96 C97 179.9(3) . . . . ?

_olex2_date_sample_data_collection 2021-07-01
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.691
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_rodo180915c
_database_code_depnum_ccdc_archive 'CCDC 2176883'
loop_
_audit_author_name
_audit_author_address
'Jens Langer'
;Friedrich Alexander University Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cl2 Cu2 N2 P2'
_chemical_formula_sum            'C52 H40 Cl2 Cu2 N2 P2'
_chemical_formula_weight         952.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H20ClCuNP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1332(3)
_cell_length_b                   8.04189(17)
_cell_length_c                   17.8693(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2732(16)
_cell_angle_gamma                90
_cell_volume                     2171.14(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.0020
_cell_measurement_theta_min      5.8420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 4 4 0.0964
2 0 -11 0.1042
4 1 -10 0.1095
-2 0 11 0.0925
-7 -3 5 0.0867
-6 4 -3 0.1134
7 -1 -8 0.0845
-1 3 -9 0.1322
-7 0 9 0.0847
6 -4 2 0.0705
-10 0 -2 0.0565
10 0 0 0.0370
-10 -1 2 0.0584
0 -1 11 0.0905
10 0 2 0.0433
1 0 -12 0.1041
-8 -3 -3 0.1022
-5 -4 -5 0.1217
6 4 -3 0.1100
2 5 -4 0.1165
-2 5 5 0.1117
-8 3 2 0.0925
-10 1 1 0.0584
10 -1 1 0.0396
8 0 7 0.0597
9 1 -2 0.0585
9 1 1 0.0527

_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9968 4.0014 4.0105 -0.2011 -1.0177 -0.1663
1.9952 0.0007 -10.9915 0.0811 0.3575 -0.8883
3.9942 1.0012 -9.9889 -0.0114 0.0831 -0.9504
-1.9952 -0.0007 10.9915 -0.0811 -0.3575 0.8883
-6.9937 -3.0019 4.9859 0.1801 0.5451 0.8137
-6.0014 3.9973 -2.9851 0.9697 -0.2598 -0.1873
6.9951 -0.9974 -7.9967 -0.5076 0.1931 -0.8201
-1.0049 2.9992 -8.9834 0.5853 -0.0663 -0.7788
-6.9941 -0.0024 8.9927 0.3860 -0.0781 0.9468
6.0010 -3.9973 1.9858 -0.9470 0.2996 0.1140
-9.9971 -0.0034 -1.9992 0.8886 0.4792 0.2635
9.9963 0.0034 0.0008 -0.8432 -0.3996 -0.4101
-9.9949 -1.0032 1.9945 0.6989 0.4748 0.6101
0.0047 -0.9999 10.9884 -0.3486 -0.2827 0.8596
9.9971 0.0034 1.9992 -0.8886 -0.4792 -0.2635
0.9952 0.0004 -11.9908 0.1881 0.4372 -0.9206
-7.9963 -3.0022 -3.0082 0.4460 0.9032 0.2683
-4.9975 -4.0010 -5.0097 0.1395 1.0175 0.0520
5.9942 4.0014 -2.9842 -0.0422 -0.7394 -0.6794
1.9946 4.9999 -3.9804 0.4167 -0.6945 -0.6420
-2.0005 4.9985 5.0124 0.5497 -0.8925 0.1817
-7.9982 2.9968 2.0077 0.9259 -0.2240 0.3146
-9.9966 0.9964 1.0018 0.9194 0.2052 0.4301
9.9973 -0.9964 0.9967 -0.9648 -0.2847 -0.2835
7.9997 0.0027 6.9953 -0.8335 -0.5981 0.1850
8.9953 1.0029 -1.9945 -0.6146 -0.4349 -0.5691
8.9964 1.0029 1.0032 -0.6827 -0.5542 -0.3492

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7532
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.813
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.25    --  -41.39  77.00 -30.00   94
  2  ω    -37.00  -3.00   1.00    1.25    --  -41.39 125.00  60.00   34
  3  ω   -108.00 -24.00   1.00    1.25    --  -41.39 -38.00-150.00   84
  4  ω     36.00 139.00   1.00    2.50    --  106.30 -77.00-120.00  103
  5  ω     85.00 167.00   1.00    2.50    --  106.30  77.00   0.00   82
  6  ω    100.00 170.00   1.00    2.50    --  106.30 125.00 -60.00   70
  7  ω     95.00 178.00   1.00    2.50    --  106.30 125.00-120.00   83
  8  ω     70.00 111.00   1.00    2.50    --  106.30  15.00  30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0843876000
_diffrn_orient_matrix_UB_12      0.0989379000
_diffrn_orient_matrix_UB_13      -0.0226853000
_diffrn_orient_matrix_UB_21      -0.0399240000
_diffrn_orient_matrix_UB_22      -0.1546384000
_diffrn_orient_matrix_UB_23      -0.0397809000
_diffrn_orient_matrix_UB_31      -0.0410147000
_diffrn_orient_matrix_UB_32      -0.0536341000
_diffrn_orient_matrix_UB_33      0.0733693000
_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                3908
_reflns_number_total             4206
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.046
_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)+(0.0447P)²+0.8196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.91032(2) 0.49820(3) 0.45466(2) 0.01420(9) Uani 1 1 d . . . . .
Cl1 Cl 0.94701(2) 0.55098(6) 0.57856(2) 0.02030(10) Uani 1 1 d . . . . .
P1 P 0.78699(2) 0.49038(5) 0.38635(2) 0.01208(10) Uani 1 1 d . . . . .
N1 N 0.74842(8) 0.68665(17) 0.37230(7) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.80173(10) 0.8211(2) 0.40318(10) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.79884(12) 0.8550(2) 0.47924(10) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.760414 0.792866 0.508841 0.031 Uiso 1 1 calc R U . . .
C3 C 0.85186(16) 0.9792(3) 0.51243(13) 0.0375(5) Uani 1 1 d . . . . .
H3 H 0.850002 1.001039 0.564568 0.045 Uiso 1 1 calc R U . . .
C4 C 0.90676(14) 1.0701(3) 0.46964(15) 0.0416(6) Uani 1 1 d . . . . .
H4 H 0.941813 1.156709 0.492013 0.050 Uiso 1 1 calc R U . . .
C5 C 0.91136(12) 1.0361(2) 0.39394(14) 0.0355(5) Uani 1 1 d . . . . .
H5 H 0.950774 1.098069 0.365235 0.043 Uiso 1 1 calc R U . . .
C6 C 0.85851(11) 0.9110(2) 0.35879(11) 0.0244(4) Uani 1 1 d . . . . .
C7 C 0.86490(11) 0.8807(2) 0.27886(11) 0.0290(4) Uani 1 1 d . . . . .
H7 H 0.920815 0.902924 0.259402 0.035 Uiso 1 1 calc R U . . .
C8 C 0.80175(12) 0.8255(3) 0.22942(10) 0.0273(4) Uani 1 1 d . . . . .
H8 H 0.818431 0.811051 0.179378 0.033 Uiso 1 1 calc R U . . .
C9 C 0.71020(11) 0.7850(2) 0.24372(9) 0.0209(3) Uani 1 1 d . . . . .
C10 C 0.64460(13) 0.8060(3) 0.18579(10) 0.0286(4) Uani 1 1 d . . . . .
H10 H 0.661226 0.845127 0.138445 0.034 Uiso 1 1 calc R U . . .
C11 C 0.55644(13) 0.7714(3) 0.19550(11) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.513456 0.785637 0.155147 0.038 Uiso 1 1 calc R U . . .
C12 C 0.53131(11) 0.7158(3) 0.26463(11) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.470907 0.691971 0.271888 0.034 Uiso 1 1 calc R U . . .
C13 C 0.59469(10) 0.6951(2) 0.32320(10) 0.0205(3) Uani 1 1 d . . . . .
H13 H 0.577161 0.659151 0.370787 0.025 Uiso 1 1 calc R U . . .
C14 C 0.68372(10) 0.7264(2) 0.31289(9) 0.0155(3) Uani 1 1 d . . . . .
C15 C 0.78982(10) 0.3951(2) 0.29447(8) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.87199(10) 0.3638(2) 0.26585(9) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.924619 0.394160 0.294076 0.023 Uiso 1 1 calc R U . . .
C17 C 0.87737(12) 0.2882(2) 0.19612(10) 0.0237(4) Uani 1 1 d . . . . .
H17 H 0.933522 0.265958 0.177099 0.028 Uiso 1 1 calc R U . . .
C18 C 0.80047(12) 0.2453(2) 0.15449(9) 0.0243(4) Uani 1 1 d . . . . .
H18 H 0.803963 0.192571 0.107186 0.029 Uiso 1 1 calc R U . . .
C19 C 0.71864(12) 0.2796(2) 0.18194(10) 0.0257(4) Uani 1 1 d . . . . .
H19 H 0.666169 0.252285 0.152806 0.031 Uiso 1 1 calc R U . . .
C20 C 0.71275(11) 0.3534(2) 0.25164(9) 0.0224(4) Uani 1 1 d . . . . .
H20 H 0.656398 0.375586 0.270274 0.027 Uiso 1 1 calc R U . . .
C21 C 0.69753(9) 0.3773(2) 0.42883(8) 0.0150(3) Uani 1 1 d . . . . .
C22 C 0.64849(11) 0.4553(2) 0.48261(9) 0.0182(3) Uani 1 1 d . . . . .
H22 H 0.657804 0.569974 0.493197 0.022 Uiso 1 1 calc R U . . .
C23 C 0.58621(10) 0.3672(2) 0.52082(9) 0.0208(3) Uani 1 1 d . . . . .
H23 H 0.552948 0.421843 0.557020 0.025 Uiso 1 1 calc R U . . .
C24 C 0.57251(10) 0.1993(2) 0.50621(10) 0.0236(4) Uani 1 1 d . . . . .
H24 H 0.529867 0.139045 0.532256 0.028 Uiso 1 1 calc R U . . .
C25 C 0.62124(11) 0.1204(2) 0.45353(11) 0.0260(4) Uani 1 1 d . . . . .
H25 H 0.612121 0.005419 0.443536 0.031 Uiso 1 1 calc R U . . .
C26 C 0.68362(10) 0.2085(2) 0.41507(10) 0.0210(3) Uani 1 1 d . . . . .
H26 H 0.716964 0.153015 0.379154 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2912(4) . ?
Cu1 Cl1 2.3057(4) 3_766 ?
Cu1 P1 2.1719(4) . ?
P1 N1 1.6966(14) . ?
P1 C15 1.8146(16) . ?
P1 C21 1.8312(16) . ?
N1 C1 1.440(2) . ?
N1 C14 1.4385(19) . ?
C1 C2 1.389(3) . ?
C1 C6 1.403(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(3) . ?
C6 C7 1.458(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.340(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.460(2) . ?
C9 C10 1.403(2) . ?
C9 C14 1.402(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C15 C16 1.394(2) . ?
C15 C20 1.399(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(2) . ?
C21 C26 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(2) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl1 95.839(15) . 3_766 ?
P1 Cu1 Cl1 134.545(17) . . ?
P1 Cu1 Cl1 129.613(17) . 3_766 ?
Cu1 Cl1 Cu1 84.161(15) . 3_766 ?
N1 P1 Cu1 109.49(5) . . ?
N1 P1 C15 106.53(7) . . ?
N1 P1 C21 105.50(7) . . ?
C15 P1 Cu1 117.18(5) . . ?
C15 P1 C21 102.80(7) . . ?
C21 P1 Cu1 114.42(5) . . ?
C1 N1 P1 117.48(10) . . ?
C14 N1 P1 122.01(11) . . ?
C14 N1 C1 117.30(13) . . ?
C2 C1 N1 118.27(16) . . ?
C2 C1 C6 120.46(16) . . ?
C6 C1 N1 121.20(15) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.33(18) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.76(19) . . ?
C1 C6 C7 123.04(16) . . ?
C5 C6 C7 119.20(18) . . ?
C6 C7 H7 116.0 . . ?
C8 C7 C6 128.09(16) . . ?
C8 C7 H7 116.0 . . ?
C7 C8 H8 116.3 . . ?
C7 C8 C9 127.36(17) . . ?
C9 C8 H8 116.3 . . ?
C10 C9 C8 118.85(16) . . ?
C14 C9 C8 123.45(15) . . ?
C14 C9 C10 117.71(15) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.01(17) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.46(16) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.81(16) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.67(16) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 N1 120.55(14) . . ?
C13 C14 N1 119.00(14) . . ?
C13 C14 C9 120.30(14) . . ?
C16 C15 P1 118.41(12) . . ?
C16 C15 C20 119.29(15) . . ?
C20 C15 P1 122.30(12) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.38(15) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.84(16) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.99(16) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.50(15) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.97(16) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P1 119.77(13) . . ?
C26 C21 P1 121.24(12) . . ?
C26 C21 C22 118.58(15) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.72(16) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.14(16) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.66(16) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.33(17) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.57(16) . . ?
C25 C26 H26 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 2.38(13) . . . . ?
Cu1 P1 N1 C14 161.56(11) . . . . ?
Cu1 P1 C15 C16 -13.18(15) . . . . ?
Cu1 P1 C15 C20 167.20(13) . . . . ?
Cu1 P1 C21 C22 80.42(13) . . . . ?
Cu1 P1 C21 C26 -92.16(13) . . . . ?
P1 N1 C1 C2 -78.83(17) . . . . ?
P1 N1 C1 C6 98.12(16) . . . . ?
P1 N1 C14 C9 -94.73(17) . . . . ?
P1 N1 C14 C13 80.87(18) . . . . ?
P1 C15 C16 C17 178.87(13) . . . . ?
P1 C15 C20 C19 -179.51(14) . . . . ?
P1 C21 C22 C23 -173.70(12) . . . . ?
P1 C21 C26 C25 173.50(13) . . . . ?
N1 P1 C15 C16 109.75(14) . . . . ?
N1 P1 C15 C20 -69.86(16) . . . . ?
N1 P1 C21 C22 -39.99(14) . . . . ?
N1 P1 C21 C26 147.44(13) . . . . ?
N1 C1 C2 C3 177.37(16) . . . . ?
N1 C1 C6 C5 -177.30(15) . . . . ?
N1 C1 C6 C7 2.8(2) . . . . ?
C1 N1 C14 C9 64.5(2) . . . . ?
C1 N1 C14 C13 -119.92(17) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C7 C8 30.0(3) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
C2 C1 C6 C7 179.65(16) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C7 179.38(17) . . . . ?
C5 C6 C7 C8 -149.9(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C7 C8 C9 C10 149.8(2) . . . . ?
C7 C8 C9 C14 -29.8(3) . . . . ?
C8 C9 C10 C11 -179.46(19) . . . . ?
C8 C9 C14 N1 -6.4(3) . . . . ?
C8 C9 C14 C13 178.03(18) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C9 C14 N1 173.90(16) . . . . ?
C10 C9 C14 C13 -1.6(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 N1 -173.41(16) . . . . ?
C12 C13 C14 C9 2.2(3) . . . . ?
C14 N1 C1 C2 121.00(16) . . . . ?
C14 N1 C1 C6 -62.0(2) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C15 P1 N1 C1 -125.24(12) . . . . ?
C15 P1 N1 C14 33.93(14) . . . . ?
C15 P1 C21 C22 -151.44(12) . . . . ?
C15 P1 C21 C26 35.98(14) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C15 0.6(3) . . . . ?
C20 C15 C16 C17 -1.5(3) . . . . ?
C21 P1 N1 C1 125.97(12) . . . . ?
C21 P1 N1 C14 -74.85(13) . . . . ?
C21 P1 C15 C16 -139.56(13) . . . . ?
C21 P1 C15 C20 40.82(16) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C26 C21 C22 C23 -0.9(2) . . . . ?

_olex2_date_sample_data_collection 2021-07-01
_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 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_rodo220629a
_database_code_depnum_ccdc_archive 'CCDC 2183090'
loop_
_audit_author_name
_audit_author_address
'Jens Langer'
;FAU Erlangen
Germany
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H54 Cl2 Cu2 N4 P2'
_chemical_formula_sum            'C70 H54 Cl2 Cu2 N4 P2'
_chemical_formula_weight         1211.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H54Cl2Cu2N4P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9046(2)
_cell_length_b                   20.3977(3)
_cell_length_c                   14.4741(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.629(2)
_cell_angle_gamma                90
_cell_volume                     2786.89(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.5180
_cell_measurement_theta_min      3.1410
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -2 2 0.0995
1 12 4 0.1286
0 -1 2 0.0705
0 1 -1 0.0984
1 -7 -8 0.0938
-1 13 2 0.1176
0 -1 1 0.0705
1 1 2 0.1012
0 -10 -6 0.1056
3 -12 -3 0.1164
-1 -7 -7 0.0997
1 1 0 0.0938
2 -1 -1 0.0781
1 -1 -2 0.0795
5 3 -8 0.0710
-4 -8 6 0.0992
-5 0 8 0.1197
0 -13 1 0.1097
-1 2 -1 0.1019
0 -1 -1 0.0925
-1 2 0 0.1124
-2 2 -1 0.0978
-1 -6 8 0.0736
2 1 -2 0.0715
0 1 0 0.1205

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.169
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.3236 -2.0116 1.9522 -0.2325 -0.9705 0.0645
0.6399 11.6753 3.8444 0.0775 0.3286 0.9413
0.0025 -0.9982 1.9985 0.2293 -0.0421 0.0341
-0.0015 0.9990 -0.9991 -0.1298 0.0328 0.0155
1.4304 -7.2875 -7.8517 -0.4496 0.1087 -0.8866
-1.4304 12.8258 1.5701 -0.3434 0.0811 0.9357
0.0015 -0.9990 0.9991 0.1298 -0.0328 -0.0155
1.0013 1.0037 1.9976 0.2455 0.1477 0.1489
-0.0903 -9.5589 -6.1628 -0.3299 -0.1782 -0.9270
2.8102 -11.6586 -2.8717 0.2849 0.1561 -0.9458
-1.2204 -7.4862 -6.6550 -0.5289 -0.2866 -0.7988
0.9992 1.0021 -0.0012 0.0465 0.1664 0.0496
1.9985 -0.9960 -1.0030 0.0846 0.2721 -0.1458
0.9979 -0.9991 -2.0008 -0.0917 0.1384 -0.1799
4.9435 2.7412 -7.6143 -0.4593 0.8442 -0.2763
-4.3065 -8.2302 5.5368 0.4684 -0.8619 -0.1942
-4.8787 -0.0957 8.0041 0.4228 -0.7766 0.4670
0.4997 -13.1150 0.7146 0.5076 -0.2428 -0.8267
-1.0014 1.9965 -0.9972 -0.2370 -0.0869 0.0962
-0.0006 -1.0006 -0.9998 -0.0691 -0.0140 -0.1148
-1.0004 1.9973 0.0023 -0.1375 -0.0963 0.1458
-2.0010 1.9942 -0.9956 -0.3139 -0.2300 0.1117
-0.9887 -5.9947 7.9951 0.9010 -0.3583 0.0216
1.9966 1.0028 -2.0017 -0.0756 0.3283 -0.0651
-0.0004 0.9998 0.0003 -0.0303 0.0234 0.0652

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10234
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.492
_diffrn_reflns_theta_min         3.868
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -8.00   1.00    1.50    --  -41.15 125.00   0.00   79
  2  ω    -40.00 -13.00   1.00    1.50    --  -41.15 125.00 -90.00   27
  3  ω   -112.00 -17.00   1.00    1.50    --  -41.15 -38.00  60.00   95
  4  ω     35.00 122.00   1.00    2.00    --  104.35 -61.00-120.00   87
  5  ω     69.00 106.00   1.00    2.00    --  104.35 -94.00  90.00   37
  6  ω     22.00  52.00   1.00    2.00    --  104.35 -94.00  90.00   30
  7  ω     76.00 156.00   1.00    2.00    --  104.35  61.00 150.00   80
  8  ω     22.00 106.00   1.00    2.00    --  104.35 -94.00-150.00   84
  9  ω     88.00 172.00   1.00    2.00    --  104.35  61.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771265000
_diffrn_orient_matrix_UB_12      -0.0303474000
_diffrn_orient_matrix_UB_13      0.0994732000
_diffrn_orient_matrix_UB_21      0.1430605000
_diffrn_orient_matrix_UB_22      0.0234446000
_diffrn_orient_matrix_UB_23      -0.0095478000
_diffrn_orient_matrix_UB_31      -0.0155973000
_diffrn_orient_matrix_UB_32      0.0651405000
_diffrn_orient_matrix_UB_33      0.0496179000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4884
_reflns_number_total             5345
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+1.0784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C9(H9), C20(H20), C34(H34), C28(H28), C5(H5), C24(H24),
 C6(H6), C14(H14), C33(H33), C25(H25), C29(H29), C3(H3), C15(H15), C11(H11),
 C7(H7), C10(H10), C12(H12), C4(H4), C17(H17), C19(H19), C18(H18), C31(H31),
 C32(H32)
;
_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 0.42203(2) 0.50623(2) 0.56928(2) 0.01947(8) Uani 1 1 d . . . . .
Cl1 Cl 0.66111(4) 0.49376(2) 0.59733(3) 0.02254(10) Uani 1 1 d . . . . .
P1 P 0.29868(4) 0.51104(2) 0.67055(3) 0.01419(9) Uani 1 1 d . . . . .
N2 N 0.36435(13) 0.56422(6) 0.76281(9) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.29847(13) 0.43168(6) 0.70800(9) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.10943(16) 0.53221(7) 0.63174(11) 0.0183(3) Uani 1 1 d . . . . .
H1A H 0.057214 0.498746 0.584940 0.022 Uiso 1 1 calc R U . . .
H1B H 0.074260 0.530407 0.688835 0.022 Uiso 1 1 calc R U . . .
C23 C 0.24149(16) 0.55990(8) 0.88658(11) 0.0188(3) Uani 1 1 d . . . . .
H23 H 0.257632 0.513967 0.892396 0.023 Uiso 1 1 calc R U . . .
C26 C 0.19399(16) 0.69382(8) 0.87008(12) 0.0222(3) Uani 1 1 d . . . . .
H26 H 0.176251 0.739642 0.864300 0.027 Uiso 1 1 calc R U . . .
C22 C 0.28965(15) 0.59580(7) 0.82115(10) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.38075(16) 0.38685(7) 0.67020(11) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.23741(16) 0.40690(7) 0.77913(11) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.07626(16) 0.59915(7) 0.58532(11) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.33725(18) 0.37458(7) 0.57093(12) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.248504 0.390735 0.531555 0.025 Uiso 1 1 calc R U . . .
C20 C 0.09106(17) 0.40532(8) 0.75899(12) 0.0218(3) Uani 1 1 d . . . . .
H20 H 0.031965 0.415879 0.695746 0.026 Uiso 1 1 calc R U . . .
C27 C 0.26587(16) 0.66393(8) 0.81157(11) 0.0193(3) Uani 1 1 d . . . . .
C35 C 0.50948(16) 0.58456(8) 0.78164(11) 0.0185(3) Uani 1 1 d . . . . .
C34 C 0.61807(17) 0.54072(9) 0.82304(11) 0.0232(3) Uani 1 1 d . . . . .
H34 H 0.596542 0.498700 0.843157 0.028 Uiso 1 1 calc R U . . .
C28 C 0.31202(18) 0.70477(8) 0.74363(12) 0.0242(3) Uani 1 1 d . . . . .
H28 H 0.251982 0.740295 0.714779 0.029 Uiso 1 1 calc R U . . .
C16 C 0.32587(17) 0.38687(7) 0.87042(11) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.00612(17) 0.72227(8) 0.49956(13) 0.0291(4) Uani 1 1 d . . . . .
H5 H -0.017429 0.764182 0.470531 0.035 Uiso 1 1 calc R U . . .
C13 C 0.50809(17) 0.36036(7) 0.73017(12) 0.0207(3) Uani 1 1 d . . . . .
C24 C 0.16998(16) 0.59073(8) 0.94346(12) 0.0223(3) Uani 1 1 d . . . . .
H24 H 0.135956 0.565894 0.987309 0.027 Uiso 1 1 calc R U . . .
C6 C 0.08553(18) 0.67902(8) 0.46416(13) 0.0267(4) Uani 1 1 d . . . . .
H6 H 0.116509 0.691231 0.410552 0.032 Uiso 1 1 calc R U . . .
C14 C 0.55691(17) 0.37017(8) 0.83495(12) 0.0233(3) Uani 1 1 d . . . . .
H14 H 0.656463 0.367747 0.864588 0.028 Uiso 1 1 calc R U . . .
C33 C 0.75829(18) 0.55796(10) 0.83524(12) 0.0300(4) Uani 1 1 d . . . . .
H33 H 0.832353 0.527657 0.862867 0.036 Uiso 1 1 calc R U . . .
C25 C 0.14840(16) 0.65815(8) 0.93590(12) 0.0237(3) Uani 1 1 d . . . . .
H25 H 0.102205 0.679653 0.976143 0.028 Uiso 1 1 calc R U . . .
C29 C 0.42991(19) 0.69727(8) 0.71795(12) 0.0277(4) Uani 1 1 d . . . . .
H29 H 0.443835 0.727093 0.671246 0.033 Uiso 1 1 calc R U . . .
C30 C 0.53921(18) 0.64773(8) 0.75473(11) 0.0233(3) Uani 1 1 d . . . . .
C3 C -0.00446(17) 0.64303(8) 0.62013(12) 0.0248(3) Uani 1 1 d . . . . .
H3 H -0.036193 0.630995 0.673490 0.030 Uiso 1 1 calc R U . . .
C15 C 0.47983(18) 0.38215(8) 0.89487(12) 0.0227(3) Uani 1 1 d . . . . .
H15 H 0.531549 0.388318 0.961219 0.027 Uiso 1 1 calc R U . . .
C11 C 0.55085(19) 0.31396(8) 0.58659(14) 0.0292(4) Uani 1 1 d . . . . .
H11 H 0.610293 0.289862 0.558260 0.035 Uiso 1 1 calc R U . . .
C7 C 0.12053(17) 0.61756(8) 0.50655(11) 0.0221(3) Uani 1 1 d . . . . .
H7 H 0.174955 0.588035 0.481542 0.026 Uiso 1 1 calc R U . . .
C10 C 0.42331(19) 0.33872(8) 0.52904(13) 0.0266(4) Uani 1 1 d . . . . .
H10 H 0.394295 0.331321 0.461055 0.032 Uiso 1 1 calc R U . . .
C12 C 0.59165(18) 0.32439(8) 0.68563(14) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.678991 0.306630 0.724634 0.032 Uiso 1 1 calc R U . . .
C4 C -0.03903(18) 0.70431(9) 0.57749(14) 0.0297(4) Uani 1 1 d . . . . .
H4 H -0.093853 0.733945 0.601970 0.036 Uiso 1 1 calc R U . . .
C17 C 0.26218(19) 0.37043(8) 0.94161(12) 0.0257(4) Uani 1 1 d . . . . .
H17 H 0.320314 0.358011 1.004294 0.031 Uiso 1 1 calc R U . . .
C19 C 0.03041(19) 0.38841(9) 0.83063(13) 0.0283(4) Uani 1 1 d . . . . .
H19 H -0.069675 0.388141 0.816747 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1171(2) 0.37187(9) 0.92278(13) 0.0299(4) Uani 1 1 d . . . . .
H18 H 0.076407 0.361585 0.972622 0.036 Uiso 1 1 calc R U . . .
C31 C 0.6816(2) 0.66338(10) 0.76704(13) 0.0319(4) Uani 1 1 d . . . . .
H31 H 0.704334 0.705325 0.747371 0.038 Uiso 1 1 calc R U . . .
C32 C 0.78927(18) 0.61949(11) 0.80691(13) 0.0333(4) Uani 1 1 d . . . . .
H32 H 0.884826 0.631486 0.814935 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3002(4) 3_666 ?
Cu1 Cl1 2.2923(4) . ?
Cu1 P1 2.1761(4) . ?
P1 N2 1.6903(12) . ?
P1 N1 1.7074(13) . ?
P1 C1 1.8378(15) . ?
N2 C22 1.4331(19) . ?
N2 C35 1.4406(19) . ?
N1 C8 1.4388(19) . ?
N1 C21 1.4346(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.513(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(2) . ?
C23 C24 1.389(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(2) . ?
C26 C25 1.379(2) . ?
C22 C27 1.409(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.405(2) . ?
C21 C20 1.390(2) . ?
C21 C16 1.407(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.391(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(2) . ?
C27 C28 1.464(2) . ?
C35 C34 1.387(2) . ?
C35 C30 1.403(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.337(3) . ?
C16 C15 1.460(2) . ?
C16 C17 1.402(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C5 C4 1.383(3) . ?
C13 C14 1.459(2) . ?
C13 C12 1.401(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.340(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.383(3) . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.459(3) . ?
C30 C31 1.404(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(2) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.381(3) . ?
C11 C12 1.383(3) . ?
C7 H7 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl1 102.022(15) . 3_666 ?
P1 Cu1 Cl1 130.264(17) . . ?
P1 Cu1 Cl1 127.621(17) . 3_666 ?
Cu1 Cl1 Cu1 77.978(15) . 3_666 ?
N2 P1 Cu1 113.63(5) . . ?
N2 P1 N1 113.25(6) . . ?
N2 P1 C1 101.75(7) . . ?
N1 P1 Cu1 103.06(4) . . ?
N1 P1 C1 102.75(7) . . ?
C1 P1 Cu1 122.24(5) . . ?
C22 N2 P1 127.60(10) . . ?
C22 N2 C35 115.01(11) . . ?
C35 N2 P1 117.22(10) . . ?
C8 N1 P1 115.25(10) . . ?
C21 N1 P1 127.10(10) . . ?
C21 N1 C8 117.35(12) . . ?
P1 C1 H1A 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 P1 114.32(11) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.47(15) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.39(15) . . ?
C23 C22 N2 120.62(14) . . ?
C23 C22 C27 120.30(14) . . ?
C27 C22 N2 119.08(14) . . ?
C9 C8 N1 118.22(14) . . ?
C9 C8 C13 120.53(14) . . ?
C13 C8 N1 121.03(14) . . ?
C20 C21 N1 119.82(14) . . ?
C20 C21 C16 120.23(14) . . ?
C16 C21 N1 119.89(14) . . ?
C3 C2 C1 119.38(15) . . ?
C7 C2 C1 121.83(14) . . ?
C7 C2 C3 118.76(15) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.29(16) . . ?
C10 C9 H9 119.9 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.55(15) . . ?
C19 C20 H20 119.7 . . ?
C26 C27 C22 118.06(15) . . ?
C26 C27 C28 118.54(15) . . ?
C22 C27 C28 123.40(14) . . ?
C34 C35 N2 119.65(14) . . ?
C34 C35 C30 120.76(15) . . ?
C30 C35 N2 119.55(14) . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.36(17) . . ?
C33 C34 H34 119.8 . . ?
C27 C28 H28 116.6 . . ?
C29 C28 C27 126.75(15) . . ?
C29 C28 H28 116.6 . . ?
C21 C16 C15 123.66(14) . . ?
C17 C16 C21 117.96(15) . . ?
C17 C16 C15 118.38(15) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.67(16) . . ?
C4 C5 H5 120.2 . . ?
C8 C13 C14 122.84(14) . . ?
C12 C13 C8 117.53(15) . . ?
C12 C13 C14 119.61(15) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.66(15) . . ?
C25 C24 H24 120.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.39(17) . . ?
C7 C6 H6 119.8 . . ?
C13 C14 H14 115.7 . . ?
C15 C14 C13 128.55(15) . . ?
C15 C14 H14 115.7 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.63(17) . . ?
C32 C33 H33 120.2 . . ?
C26 C25 C24 120.09(15) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C28 C29 H29 116.9 . . ?
C28 C29 C30 126.29(15) . . ?
C30 C29 H29 116.9 . . ?
C35 C30 C29 122.87(15) . . ?
C35 C30 C31 117.45(16) . . ?
C31 C30 C29 119.66(16) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.56(17) . . ?
C4 C3 H3 119.7 . . ?
C16 C15 H15 116.1 . . ?
C14 C15 C16 127.80(15) . . ?
C14 C15 H15 116.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.71(16) . . ?
C12 C11 H11 120.1 . . ?
C2 C7 C6 120.38(16) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.86(16) . . ?
C11 C10 H10 120.1 . . ?
C13 C12 H12 119.0 . . ?
C11 C12 C13 121.99(16) . . ?
C11 C12 H12 119.0 . . ?
C5 C4 C3 120.23(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.56(16) . . ?
C18 C17 H17 119.2 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.66(16) . . ?
C18 C19 H19 120.2 . . ?
C17 C18 C19 119.85(16) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.71(17) . . ?
C32 C31 H31 119.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.04(16) . . ?
C31 C32 H32 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N2 C22 156.96(11) . . . . ?
Cu1 P1 N2 C35 -18.05(12) . . . . ?
Cu1 P1 N1 C8 3.39(11) . . . . ?
Cu1 P1 N1 C21 176.89(11) . . . . ?
Cu1 P1 C1 C2 -59.83(12) . . . . ?
P1 N2 C22 C23 69.40(18) . . . . ?
P1 N2 C22 C27 -110.79(15) . . . . ?
P1 N2 C35 C34 -72.20(16) . . . . ?
P1 N2 C35 C30 105.55(14) . . . . ?
P1 N1 C8 C9 -65.59(16) . . . . ?
P1 N1 C8 C13 109.12(14) . . . . ?
P1 N1 C21 C20 69.44(18) . . . . ?
P1 N1 C21 C16 -107.91(15) . . . . ?
P1 C1 C2 C3 -127.44(13) . . . . ?
P1 C1 C2 C7 54.58(17) . . . . ?
N2 P1 N1 C8 -119.82(11) . . . . ?
N2 P1 N1 C21 53.69(14) . . . . ?
N2 P1 C1 C2 68.13(12) . . . . ?
N2 C22 C27 C26 -179.32(13) . . . . ?
N2 C22 C27 C28 0.9(2) . . . . ?
N2 C35 C34 C33 175.33(14) . . . . ?
N2 C35 C30 C29 7.1(2) . . . . ?
N2 C35 C30 C31 -174.74(14) . . . . ?
N1 P1 N2 C22 -85.88(13) . . . . ?
N1 P1 N2 C35 99.11(12) . . . . ?
N1 P1 C1 C2 -174.45(11) . . . . ?
N1 C8 C9 C10 171.31(14) . . . . ?
N1 C8 C13 C14 7.1(2) . . . . ?
N1 C8 C13 C12 -171.44(14) . . . . ?
N1 C21 C20 C19 -172.80(14) . . . . ?
N1 C21 C16 C15 -7.6(2) . . . . ?
N1 C21 C16 C17 172.51(14) . . . . ?
C1 P1 N2 C22 23.67(14) . . . . ?
C1 P1 N2 C35 -151.34(11) . . . . ?
C1 P1 N1 C8 131.26(11) . . . . ?
C1 P1 N1 C21 -55.24(13) . . . . ?
C1 C2 C3 C4 -178.62(14) . . . . ?
C1 C2 C7 C6 178.56(14) . . . . ?
C23 C22 C27 C26 0.5(2) . . . . ?
C23 C22 C27 C28 -179.33(14) . . . . ?
C23 C24 C25 C26 2.0(2) . . . . ?
C26 C27 C28 C29 145.31(17) . . . . ?
C22 N2 C35 C34 112.16(16) . . . . ?
C22 N2 C35 C30 -70.08(18) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C22 C27 C28 C29 -34.9(2) . . . . ?
C8 N1 C21 C20 -117.18(16) . . . . ?
C8 N1 C21 C16 65.48(18) . . . . ?
C8 C9 C10 C11 1.5(2) . . . . ?
C8 C13 C14 C15 26.3(3) . . . . ?
C8 C13 C12 C11 -1.0(2) . . . . ?
C21 N1 C8 C9 120.24(15) . . . . ?
C21 N1 C8 C13 -65.05(18) . . . . ?
C21 C20 C19 C18 -1.1(3) . . . . ?
C21 C16 C15 C14 -28.2(3) . . . . ?
C21 C16 C17 C18 1.8(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C9 C8 C13 C14 -178.33(14) . . . . ?
C9 C8 C13 C12 3.1(2) . . . . ?
C20 C21 C16 C15 175.02(15) . . . . ?
C20 C21 C16 C17 -4.8(2) . . . . ?
C20 C19 C18 C17 -2.0(3) . . . . ?
C27 C26 C25 C24 -1.8(2) . . . . ?
C27 C28 C29 C30 -1.9(3) . . . . ?
C35 N2 C22 C23 -115.50(15) . . . . ?
C35 N2 C22 C27 64.31(17) . . . . ?
C35 C34 C33 C32 0.8(2) . . . . ?
C35 C30 C31 C32 -2.1(2) . . . . ?
C34 C35 C30 C29 -175.13(15) . . . . ?
C34 C35 C30 C31 3.0(2) . . . . ?
C34 C33 C32 C31 0.1(3) . . . . ?
C28 C29 C30 C35 33.0(3) . . . . ?
C28 C29 C30 C31 -145.07(18) . . . . ?
C16 C21 C20 C19 4.5(2) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C5 C6 C7 C2 -0.2(2) . . . . ?
C13 C8 C9 C10 -3.4(2) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C24 C23 C22 N2 179.56(13) . . . . ?
C24 C23 C22 C27 -0.2(2) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C14 C13 C12 C11 -179.61(15) . . . . ?
C25 C26 C27 C22 0.5(2) . . . . ?
C25 C26 C27 C28 -179.65(14) . . . . ?
C29 C30 C31 C32 176.09(16) . . . . ?
C30 C35 C34 C33 -2.4(2) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C15 C16 C17 C18 -178.06(15) . . . . ?
C7 C2 C3 C4 -0.6(2) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C12 C13 C14 C15 -155.21(17) . . . . ?
C12 C11 C10 C9 0.6(2) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C17 C16 C15 C14 151.68(17) . . . . ?

_olex2_date_sample_data_collection 2022-06-29
_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 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.774
####################################################################### 
# 
# 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_rodo211108a
_database_code_depnum_ccdc_archive 'CCDC 2176884'
loop_
_audit_author_name
_audit_author_address
'Jens Langer'
;Friedrich Alexander University Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H48 Cl Cu N2 P2'
_chemical_formula_sum            'C40 H48 Cl Cu N2 P2'
_chemical_formula_weight         717.73
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H48ClCuN2P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.8459(3)
_cell_length_b                   10.18035(19)
_cell_length_c                   24.1751(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.0356(18)
_cell_angle_gamma                90
_cell_volume                     3653.72(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32424
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.4120
_cell_measurement_theta_min      3.4480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1146
2 1 1 0.1706
2 1 2 0.1623
-2 -1 -2 0.1664
0 7 -1 0.0439
0 -7 1 0.0490
0 5 -11 0.0601
-1 -5 11 0.0730
5 2 -12 0.1275
0 -1 -15 0.0773
0 -7 -1 0.0404
9 0 -3 0.1929
-9 0 3 0.2225
-5 -5 1 0.1409
1 -6 8 0.0577
9 1 2 0.1876
-5 0 13 0.1628
-1 2 15 0.1197
-1 6 6 0.0838
-6 3 -10 0.1415
1 -6 -5 0.0486
2 6 -7 0.0794

_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.0002 1.0001 -0.0170 -0.0610 0.0072
1.9999 0.9992 0.9994 -0.0095 -0.0930 -0.2476
2.0000 0.9989 1.9996 -0.0264 -0.1540 -0.2404
-2.0000 -0.9989 -1.9996 0.0264 0.1540 0.2404
-0.0643 6.5793 -1.4266 0.8203 -0.1958 -0.5374
-0.1475 -6.5776 1.4529 -0.8086 0.1929 0.5559
0.0469 4.5102 -11.4703 0.7348 0.5063 -0.4514
-1.0431 -4.6672 10.9797 -0.6891 -0.4751 0.5472
5.4105 1.5642 -12.4485 0.0937 0.7216 -0.6860
-0.2503 -1.2065 -15.4273 0.1299 0.9915 0.0091
0.1557 -6.5783 -1.4329 -0.7769 0.3706 0.5089
9.4476 -0.3409 -2.9905 -0.5238 0.2484 -0.8149
-9.4671 -0.2513 2.8719 0.4555 -0.2158 0.8637
-5.4454 -5.4449 0.5361 -0.3575 0.1715 0.9180
1.3413 -5.5318 8.3004 -0.8825 -0.2616 0.3908
9.4077 1.0710 2.2424 -0.4400 -0.1317 -0.8883
-5.3721 -0.1536 13.0293 0.0642 -0.8174 0.5725
-0.7463 2.3598 14.6113 0.0791 -0.9966 -0.0217
-1.3481 5.9702 6.3553 0.6877 -0.6513 -0.3208
-6.4607 2.5805 -9.9007 0.8431 0.4581 0.2817
0.6171 -6.3107 -4.5371 -0.7182 0.5510 0.4250
2.3228 5.6779 -7.0770 0.6726 0.2006 -0.7123

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.422
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -16.00   1.00    1.00    --  -40.61 -38.00   0.00   93
  2  ω    -73.00 -13.00   1.00    1.00    --  -40.61 -57.00-120.00   60
  3  ω    -64.00 -18.00   1.00    1.00    --  -40.61 -38.00 -90.00   46
  4  ω   -106.00 -20.00   1.00    1.00    --  -40.61 -38.00  90.00   86
  5  ω   -115.00 -61.00   1.00    1.00    --  -40.61-153.00-125.00   54
  6  ω    -44.00 -13.00   1.00    1.00    --  -40.61 -57.00-180.00   31
  7  ω   -102.00 -46.00   1.00    1.00    --  -40.61 -57.00-180.00   56
  8  ω    -85.00  -7.00   1.00    1.00    --  -40.61 125.00 150.00   78
  9  ω    -69.00  33.00   1.00    1.00    --  -40.61  57.00 120.00  102
 10  ω   -103.00 -76.00   1.00    1.00    --  -40.61 -57.00-120.00   27
 11  ω      9.00  38.00   1.00    1.00    --   40.61  76.00-143.24   29
 12  ω      4.00  30.00   1.00    1.00    --   40.61  88.00  66.78   26
 13  ω    -29.00  34.00   1.00    1.00    --   40.61 -38.00-120.00   63
 14  ω      3.00  29.00   1.00    1.00    --   40.61  90.00-101.73   26
 15  ω     50.00  77.00   1.00    1.00    --   40.61-121.00  32.00   27
 16  ω      8.00  42.00   1.00    1.00    --   40.61  76.00 147.62   34
 17  ω     15.00  54.00   1.00    1.00    --   40.61  69.00   9.05   39
 18  ω     28.00 137.00   1.00    1.80    --  104.57 -77.00  90.00  109
 19  ω     44.00 107.00   1.00    1.80    --  104.57-111.00   0.00   63
 20  ω     75.00 101.00   1.00    1.80    --  104.57  61.00 120.00   26
 21  ω     75.00 171.00   1.00    1.80    --  104.57  61.00-180.00   96
 22  ω     75.00 101.00   1.00    1.80    --  104.57  61.00 -30.00   26
 23  ω    113.00 155.00   1.00    1.80    --  104.57  61.00 150.00   42
 24  ω    137.00 167.00   1.00    1.80    --  104.57 111.00-180.00   30
 25  ω    121.00 177.00   1.00    1.80    --  104.57  61.00 -30.00   56
 26  ω     46.00 109.00   1.00    1.80    --  104.57-111.00 -90.00   63
 27  ω     75.00 158.00   1.00    1.80    --  104.57  61.00  60.00   83
 28  ω     24.00 105.00   1.00    1.80    --  104.57 -94.00  30.00   81
 29  ω     75.00 173.00   1.00    1.80    --  104.57  61.00  30.00   98
 30  ω     75.00 101.00   1.00    1.80    --  104.57  61.00   0.00   26
 31  ω     75.00 102.00   1.00    1.80    --  104.57  61.00 150.00   27
 32  ω    119.00 176.00   1.00    1.80    --  104.57  61.00-150.00   57
 33  ω     75.00 101.00   1.00    1.80    --  104.57  61.00-150.00   26
 34  ω     80.00 105.00   1.00    1.80    --  104.57  45.00  30.00   25
 35  ω     75.00 101.00   1.00    1.80    --  104.57  61.00 -60.00   26
 36  ω     79.00 112.00   1.00    1.80    --  104.57  45.00   0.00   33
 37  ω     79.00 106.00   1.00    1.80    --  104.57  45.00 150.00   27
 38  ω    115.00 173.00   1.00    1.80    --  104.57  61.00  90.00   58
 39  ω     75.00 102.00   1.00    1.80    --  104.57  61.00-120.00   27
 40  ω     80.00 131.00   1.00    1.80    --  104.57  45.00 -30.00   51
 41  ω    107.00 132.00   1.00    1.80    --  104.57-153.00-125.00   25
 42  ω     56.00  89.00   1.00    1.80    --  104.57-153.00-125.00   33
 43  ω     75.00 108.00   1.00    1.80    --  104.57  61.00  90.00   33
 44  ω     80.00 107.00   1.00    1.80    --  104.57  45.00 -60.00   27
 45  ω     28.00  74.00   1.00    1.80    --  104.57 -94.00 -60.00   46
 46  ω     75.00 177.00   1.00    1.80    --  104.57  61.00 -90.00  102
 47  ω     79.00 158.00   1.00    1.80    --  104.57  45.00 -90.00   79
 48  ω    121.00 177.00   1.00    1.80    --  104.57  61.00   0.00   56
 49  ω    117.00 167.00   1.00    1.80    --  104.57  61.00 120.00   50
 50  ω     76.00 106.00   1.00    1.80    --  104.57  57.00-122.89   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0564502000
_diffrn_orient_matrix_UB_12      0.1204543000
_diffrn_orient_matrix_UB_13      -0.0169251000
_diffrn_orient_matrix_UB_21      0.0054302000
_diffrn_orient_matrix_UB_22      -0.0429282000
_diffrn_orient_matrix_UB_23      -0.0609990000
_diffrn_orient_matrix_UB_31      -0.0869069000
_diffrn_orient_matrix_UB_32      -0.0809820000
_diffrn_orient_matrix_UB_33      0.0071558000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.869
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                14063
_reflns_number_total             14237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 6350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         14237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.066
_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)+(0.0531P)²+7.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5112(15)
 0.4888(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C35(H35), C38(H38), C55(H55), C58(H58), C75(H75), C78(H78)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45),
 C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C62(H62), C63(H63),
  C64(H64), C65(H65), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73)
3.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C39(H39a,H39b,H39c), C40(H40a,
 H40b,H40c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c), C59(H59a,H59b,H59c),
 C60(H60a,H60b,H60c), C76(H76a,H76b,H76c), C77(H77a,H77b,H77c), C79(H79a,H79b,
 H79c), C80(H80a,H80b,H80c)
;
_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 0.07514(8) 0.58714(10) 0.13463(5) 0.0217(2) Uani 1 1 d . . . . .
Cl1 Cl -0.05829(12) 0.5743(2) 0.08760(8) 0.0291(4) Uani 1 1 d . . . . .
P1 P 0.17281(14) 0.43579(19) 0.10265(8) 0.0225(4) Uani 1 1 d . . . . .
P2 P 0.07851(14) 0.74356(19) 0.20079(8) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.2575(5) 0.5094(7) 0.0683(3) 0.0229(14) Uani 1 1 d . . . . .
N2 N 0.0712(5) 0.6738(7) 0.2652(3) 0.0247(14) Uani 1 1 d . . . . .
C1 C 0.2542(5) 0.6467(8) 0.0576(3) 0.0214(16) Uani 1 1 d . . . . .
C2 C 0.1775(6) 0.7007(9) 0.0293(3) 0.0233(17) Uani 1 1 d . . . . .
H2 H 0.130328 0.644027 0.017755 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1713(6) 0.8335(8) 0.0188(3) 0.0267(17) Uani 1 1 d . . . . .
H3 H 0.120129 0.867560 0.000016 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2395(6) 0.9168(8) 0.0354(3) 0.0290(18) Uani 1 1 d . . . . .
H4 H 0.235994 1.008065 0.027550 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3137(6) 0.8658(9) 0.0639(4) 0.0307(19) Uani 1 1 d . . . . .
H5 H 0.359769 0.924066 0.075877 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3220(5) 0.7326(9) 0.0752(3) 0.0260(17) Uani 1 1 d . . . . .
C7 C 0.4017(6) 0.6895(9) 0.1066(3) 0.0295(18) Uani 1 1 d . . . . .
H7 H 0.427196 0.751926 0.131275 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4424(6) 0.5720(10) 0.1043(3) 0.0323(18) Uani 1 1 d . . . . .
H8 H 0.490401 0.558780 0.129639 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4227(6) 0.4647(9) 0.0687(4) 0.0297(18) Uani 1 1 d . . . . .
C10 C 0.4929(6) 0.3793(11) 0.0512(4) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.551704 0.391039 0.065902 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4785(7) 0.2815(11) 0.0141(4) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.526933 0.225015 0.004427 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3947(7) 0.2618(12) -0.0103(4) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.385665 0.195549 -0.037371 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3242(6) 0.3433(9) 0.0068(3) 0.0307(19) Uani 1 1 d . . . . .
H13 H 0.266297 0.332350 -0.009390 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3362(5) 0.4386(9) 0.0461(3) 0.0246(16) Uani 1 1 d . . . . .
C15 C 0.1199(6) 0.3135(8) 0.0557(4) 0.0278(18) Uani 1 1 d . . . . .
H15 H 0.165937 0.245507 0.046045 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0855(6) 0.3762(9) 0.0020(3) 0.0321(18) Uani 1 1 d . . . . .
H16A H 0.064733 0.307303 -0.023253 0.048 Uiso 1 1 calc R U . . .
H16B H 0.134356 0.425892 -0.015465 0.048 Uiso 1 1 calc R U . . .
H16C H 0.035413 0.435656 0.010447 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0424(6) 0.2463(9) 0.0859(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.064624 0.207485 0.120361 0.050 Uiso 1 1 calc R U . . .
H17B H 0.017078 0.177158 0.062321 0.050 Uiso 1 1 calc R U . . .
H17C H -0.004445 0.311149 0.094308 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2238(6) 0.3286(8) 0.1570(3) 0.0247(17) Uani 1 1 d . . . . .
H18 H 0.172381 0.292372 0.178864 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2781(7) 0.2095(8) 0.1368(4) 0.0329(19) Uani 1 1 d . . . . .
H19A H 0.331045 0.239878 0.116251 0.049 Uiso 1 1 calc R U . . .
H19B H 0.240303 0.155467 0.112565 0.049 Uiso 1 1 calc R U . . .
H19C H 0.297568 0.157246 0.168666 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2797(6) 0.4125(8) 0.1977(4) 0.0294(18) Uani 1 1 d . . . . .
H20A H 0.337004 0.436835 0.180343 0.044 Uiso 1 1 calc R U . . .
H20B H 0.291560 0.361744 0.231349 0.044 Uiso 1 1 calc R U . . .
H20C H 0.246092 0.492214 0.207168 0.044 Uiso 1 1 calc R U . . .
C21 C 0.0619(6) 0.5371(8) 0.2705(3) 0.0246(17) Uani 1 1 d . . . . .
C22 C -0.0071(6) 0.4725(9) 0.2412(4) 0.0281(18) Uani 1 1 d . . . . .
H22 H -0.048043 0.522693 0.219594 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0165(7) 0.3373(9) 0.2432(4) 0.032(2) Uani 1 1 d . . . . .
H23 H -0.062598 0.294805 0.222655 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0419(6) 0.2651(9) 0.2755(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.035324 0.172467 0.277886 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1106(7) 0.3276(10) 0.3045(4) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.150457 0.276265 0.326406 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1226(6) 0.4622(9) 0.3025(4) 0.0290(19) Uani 1 1 d . . . . .
C27 C 0.2012(7) 0.5180(10) 0.3318(4) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.251847 0.461629 0.335744 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2095(7) 0.6376(11) 0.3532(4) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.266530 0.658822 0.368666 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1402(6) 0.7411(9) 0.3556(3) 0.0301(18) Uani 1 1 d . . . . .
C30 C 0.1401(7) 0.8300(11) 0.3990(4) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.188596 0.827810 0.424679 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0726(8) 0.9214(10) 0.4067(4) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.075639 0.982780 0.436246 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0003(7) 0.9217(9) 0.3700(4) 0.035(2) Uani 1 1 d . . . . .
H32 H -0.048985 0.980871 0.375560 0.042 Uiso 1 1 calc R U . . .
C33 C -0.0017(6) 0.8363(9) 0.3257(4) 0.0299(18) Uani 1 1 d . . . . .
H33 H -0.052172 0.836038 0.301542 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0694(6) 0.7506(8) 0.3158(3) 0.0232(15) Uani 1 1 d . . . . .
C35 C -0.0154(6) 0.8622(9) 0.1922(4) 0.0283(18) Uani 1 1 d . . . . .
H35 H -0.011438 0.930831 0.221668 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0054(7) 0.9268(9) 0.1358(4) 0.037(2) Uani 1 1 d . . . . .
H36A H -0.006684 0.859329 0.106901 0.055 Uiso 1 1 calc R U . . .
H36B H 0.051963 0.974229 0.134197 0.055 Uiso 1 1 calc R U . . .
H36C H -0.055160 0.988623 0.129936 0.055 Uiso 1 1 calc R U . . .
C37 C -0.1073(5) 0.7939(9) 0.1956(4) 0.0304(19) Uani 1 1 d . . . . .
H37A H -0.155221 0.860123 0.195475 0.046 Uiso 1 1 calc R U . . .
H37B H -0.110672 0.742388 0.229779 0.046 Uiso 1 1 calc R U . . .
H37C H -0.114819 0.735470 0.163693 0.046 Uiso 1 1 calc R U . . .
C38 C 0.1768(6) 0.8554(8) 0.2015(3) 0.0249(17) Uani 1 1 d . . . . .
H38 H 0.185461 0.884342 0.162314 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1686(6) 0.9817(8) 0.2358(4) 0.0318(19) Uani 1 1 d . . . . .
H39A H 0.223725 1.033785 0.231787 0.048 Uiso 1 1 calc R U . . .
H39B H 0.159952 0.958979 0.274845 0.048 Uiso 1 1 calc R U . . .
H39C H 0.116934 1.032952 0.222733 0.048 Uiso 1 1 calc R U . . .
C40 C 0.2629(6) 0.7802(9) 0.2174(4) 0.0313(19) Uani 1 1 d . . . . .
H40A H 0.315678 0.834658 0.209304 0.047 Uiso 1 1 calc R U . . .
H40B H 0.266277 0.698547 0.196001 0.047 Uiso 1 1 calc R U . . .
H40C H 0.261504 0.759460 0.256955 0.047 Uiso 1 1 calc R U . . .
Cu2 Cu 0.56869(8) 0.38362(10) 0.36609(5) 0.0213(2) Uani 1 1 d . . . . .
Cl2 Cl 0.42683(14) 0.3455(2) 0.39877(9) 0.0334(4) Uani 1 1 d . . . . .
P3 P 0.59760(13) 0.2425(2) 0.29633(8) 0.0222(4) Uani 1 1 d . . . . .
P4 P 0.64064(13) 0.55118(19) 0.40925(8) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.5976(5) 0.3244(7) 0.2337(3) 0.0237(14) Uani 1 1 d . . . . .
N4 N 0.7302(5) 0.5038(6) 0.4479(3) 0.0225(14) Uani 1 1 d . . . . .
C41 C 0.5717(6) 0.4586(8) 0.2336(3) 0.0232(16) Uani 1 1 d . . . . .
C42 C 0.4896(6) 0.4933(9) 0.2586(4) 0.0263(18) Uani 1 1 d . . . . .
H42 H 0.451091 0.426904 0.272846 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4645(7) 0.6245(9) 0.2626(4) 0.032(2) Uani 1 1 d . . . . .
H43 H 0.410032 0.647375 0.280782 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5182(7) 0.7219(8) 0.2404(4) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.500282 0.811327 0.242482 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5986(7) 0.6875(9) 0.2149(4) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.635361 0.754211 0.199349 0.039 Uiso 1 1 calc R U . . .
C46 C 0.6264(6) 0.5566(9) 0.2118(3) 0.0275(18) Uani 1 1 d . . . . .
C47 C 0.7145(7) 0.5312(10) 0.1871(4) 0.037(2) Uani 1 1 d . . . . .
H47 H 0.755541 0.602846 0.187660 0.044 Uiso 1 1 calc R U . . .
C48 C 0.7453(7) 0.4208(11) 0.1639(4) 0.040(2) Uani 1 1 d . . . . .
H48 H 0.806903 0.421496 0.153360 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6971(7) 0.3013(10) 0.1530(3) 0.033(2) Uani 1 1 d . . . . .
C50 C 0.7232(9) 0.2229(12) 0.1080(4) 0.054(3) Uani 1 1 d . . . . .
H50 H 0.776627 0.245161 0.088538 0.065 Uiso 1 1 calc R U . . .
C51 C 0.6755(10) 0.1171(12) 0.0911(4) 0.057(3) Uani 1 1 d . . . . .
H51 H 0.696391 0.065714 0.060977 0.068 Uiso 1 1 calc R U . . .
C52 C 0.5964(10) 0.0837(11) 0.1176(4) 0.054(3) Uani 1 1 d . . . . .
H52 H 0.561865 0.010880 0.105199 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5678(8) 0.1577(9) 0.1628(3) 0.038(2) Uani 1 1 d . . . . .
H53 H 0.512351 0.136895 0.180352 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6188(6) 0.2603(9) 0.1823(4) 0.0292(18) Uani 1 1 d . . . . .
C55 C 0.5179(6) 0.1039(8) 0.2910(4) 0.0279(18) Uani 1 1 d . . . . .
H55 H 0.539258 0.043792 0.261063 0.034 Uiso 1 1 calc R U . . .
C56 C 0.4220(6) 0.1495(9) 0.2767(4) 0.0328(19) Uani 1 1 d . . . . .
H56A H 0.398553 0.204212 0.306738 0.049 Uiso 1 1 calc R U . . .
H56B H 0.383016 0.072645 0.271783 0.049 Uiso 1 1 calc R U . . .
H56C H 0.423239 0.200602 0.242327 0.049 Uiso 1 1 calc R U . . .
C57 C 0.5175(7) 0.0281(9) 0.3453(4) 0.035(2) Uani 1 1 d . . . . .
H57A H 0.576614 -0.012404 0.351170 0.052 Uiso 1 1 calc R U . . .
H57B H 0.471227 -0.040547 0.343827 0.052 Uiso 1 1 calc R U . . .
H57C H 0.504294 0.088290 0.375875 0.052 Uiso 1 1 calc R U . . .
C58 C 0.7071(5) 0.1568(8) 0.3026(4) 0.0254(17) Uani 1 1 d . . . . .
H58 H 0.708568 0.120004 0.340918 0.030 Uiso 1 1 calc R U . . .
C59 C 0.7836(6) 0.2580(10) 0.3001(4) 0.034(2) Uani 1 1 d . . . . .
H59A H 0.786471 0.296044 0.262905 0.052 Uiso 1 1 calc R U . . .
H59B H 0.840938 0.214819 0.308680 0.052 Uiso 1 1 calc R U . . .
H59C H 0.772298 0.327793 0.327146 0.052 Uiso 1 1 calc R U . . .
C60 C 0.7260(7) 0.0407(10) 0.2640(4) 0.038(2) Uani 1 1 d . . . . .
H60A H 0.678573 -0.025491 0.268368 0.057 Uiso 1 1 calc R U . . .
H60B H 0.784417 0.001875 0.273358 0.057 Uiso 1 1 calc R U . . .
H60C H 0.726984 0.071468 0.225594 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7563(5) 0.3684(8) 0.4515(3) 0.0232(17) Uani 1 1 d . . . . .
C62 C 0.6954(6) 0.2780(9) 0.4702(4) 0.0289(19) Uani 1 1 d . . . . .
H62 H 0.636572 0.305519 0.480398 0.035 Uiso 1 1 calc R U . . .
C63 C 0.7191(7) 0.1442(9) 0.4745(4) 0.034(2) Uani 1 1 d . . . . .
H63 H 0.676556 0.081895 0.487599 0.041 Uiso 1 1 calc R U . . .
C64 C 0.8039(6) 0.1049(9) 0.4597(4) 0.034(2) Uani 1 1 d . . . . .
H64 H 0.820959 0.015350 0.463267 0.041 Uiso 1 1 calc R U . . .
C65 C 0.8644(7) 0.1956(9) 0.4396(4) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.922470 0.166723 0.428410 0.040 Uiso 1 1 calc R U . . .
C66 C 0.8431(6) 0.3283(8) 0.4351(4) 0.0273(17) Uani 1 1 d . . . . .
C67 C 0.9100(5) 0.4184(9) 0.4109(4) 0.0283(18) Uani 1 1 d . . . . .
H67 H 0.947888 0.382912 0.383009 0.034 Uiso 1 1 calc R U . . .
C68 C 0.9235(6) 0.5442(8) 0.4239(4) 0.0291(18) Uani 1 1 d . . . . .
H68 H 0.969534 0.588473 0.403948 0.035 Uiso 1 1 calc R U . . .
C69 C 0.8756(5) 0.6214(8) 0.4651(3) 0.0250(17) Uani 1 1 d . . . . .
C70 C 0.9201(7) 0.7230(8) 0.4919(4) 0.0319(19) Uani 1 1 d . . . . .
H70 H 0.980204 0.742855 0.481360 0.038 Uiso 1 1 calc R U . . .
C71 C 0.8807(6) 0.7959(9) 0.5330(4) 0.035(2) Uani 1 1 d . . . . .
H71 H 0.912054 0.867296 0.549398 0.043 Uiso 1 1 calc R U . . .
C72 C 0.7950(6) 0.7640(9) 0.5502(4) 0.035(2) Uani 1 1 d . . . . .
H72 H 0.767857 0.810482 0.579888 0.042 Uiso 1 1 calc R U . . .
C73 C 0.7478(6) 0.6622(8) 0.5235(4) 0.0266(18) Uani 1 1 d . . . . .
H73 H 0.688774 0.639821 0.535404 0.032 Uiso 1 1 calc R U . . .
C74 C 0.7866(5) 0.5946(8) 0.4801(3) 0.0221(15) Uani 1 1 d . . . . .
C75 C 0.5617(6) 0.6401(8) 0.4552(3) 0.0255(17) Uani 1 1 d . . . . .
H75 H 0.593899 0.716371 0.472237 0.031 Uiso 1 1 calc R U . . .
C76 C 0.4833(6) 0.6919(9) 0.4197(4) 0.0281(18) Uani 1 1 d . . . . .
H76A H 0.452491 0.617900 0.401989 0.042 Uiso 1 1 calc R U . . .
H76B H 0.506856 0.751216 0.391250 0.042 Uiso 1 1 calc R U . . .
H76C H 0.440727 0.739573 0.443272 0.042 Uiso 1 1 calc R U . . .
C77 C 0.5273(6) 0.5499(9) 0.5016(4) 0.0321(19) Uani 1 1 d . . . . .
H77A H 0.493232 0.601880 0.528499 0.048 Uiso 1 1 calc R U . . .
H77B H 0.578614 0.508058 0.520052 0.048 Uiso 1 1 calc R U . . .
H77C H 0.488135 0.482121 0.485730 0.048 Uiso 1 1 calc R U . . .
C78 C 0.6809(6) 0.6843(8) 0.3637(4) 0.0272(17) Uani 1 1 d . . . . .
H78 H 0.628697 0.708360 0.339624 0.033 Uiso 1 1 calc R U . . .
C79 C 0.7110(6) 0.8119(8) 0.3918(4) 0.0288(19) Uani 1 1 d . . . . .
H79A H 0.663841 0.842010 0.417172 0.043 Uiso 1 1 calc R U . . .
H79B H 0.721782 0.879324 0.363630 0.043 Uiso 1 1 calc R U . . .
H79C H 0.766671 0.796141 0.412588 0.043 Uiso 1 1 calc R U . . .
C80 C 0.7544(6) 0.6347(9) 0.3249(4) 0.033(2) Uani 1 1 d . . . . .
H80A H 0.811186 0.626782 0.345319 0.050 Uiso 1 1 calc R U . . .
H80B H 0.761966 0.696832 0.294326 0.050 Uiso 1 1 calc R U . . .
H80C H 0.737159 0.548578 0.310204 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.287(2) . ?
Cu1 P1 2.253(2) . ?
Cu1 P2 2.258(2) . ?
P1 N1 1.684(7) . ?
P1 C15 1.859(9) . ?
P1 C18 1.868(9) . ?
P2 N2 1.716(7) . ?
P2 C35 1.856(9) . ?
P2 C38 1.850(9) . ?
N1 C1 1.422(10) . ?
N1 C14 1.474(10) . ?
N2 C21 1.404(11) . ?
N2 C34 1.452(10) . ?
C1 C2 1.437(11) . ?
C1 C6 1.400(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(13) . ?
C6 C7 1.472(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.342(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(13) . ?
C9 C10 1.422(13) . ?
C9 C14 1.419(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(12) . ?
C15 H15 1.0000 . ?
C15 C16 1.534(11) . ?
C15 C17 1.525(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.536(12) . ?
C18 C20 1.544(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.408(13) . ?
C21 C26 1.412(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(13) . ?
C26 C27 1.478(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.329(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.474(14) . ?
C29 C30 1.387(13) . ?
C29 C34 1.427(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(12) . ?
C35 H35 1.0000 . ?
C35 C36 1.521(13) . ?
C35 C37 1.534(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.535(11) . ?
C38 C40 1.539(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cu2 Cl2 2.283(2) . ?
Cu2 P3 2.257(2) . ?
Cu2 P4 2.267(2) . ?
P3 N3 1.728(7) . ?
P3 C55 1.845(9) . ?
P3 C58 1.850(8) . ?
P4 N4 1.695(7) . ?
P4 C75 1.852(9) . ?
P4 C78 1.845(9) . ?
N3 C41 1.419(10) . ?
N3 C54 1.440(11) . ?
N4 C61 1.434(10) . ?
N4 C74 1.470(10) . ?
C41 C42 1.407(13) . ?
C41 C46 1.391(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(13) . ?
C46 C47 1.461(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.336(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.437(15) . ?
C49 C50 1.404(13) . ?
C49 C54 1.423(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.351(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(13) . ?
C55 H55 1.0000 . ?
C55 C56 1.537(12) . ?
C55 C57 1.523(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.535(12) . ?
C58 C60 1.531(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.367(12) . ?
C61 C66 1.410(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.410(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.369(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(12) . ?
C66 C67 1.473(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.334(12) . ?
C68 H68 0.9500 . ?
C68 C69 1.455(12) . ?
C69 C70 1.388(12) . ?
C69 C74 1.396(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(14) . ?
C72 H72 0.9500 . ?
C72 C73 1.407(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.381(12) . ?
C75 H75 1.0000 . ?
C75 C76 1.539(11) . ?
C75 C77 1.536(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.532(11) . ?
C78 C80 1.525(12) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 Cl1 110.35(9) . . ?
P1 Cu1 P2 135.36(9) . . ?
P2 Cu1 Cl1 114.29(9) . . ?
N1 P1 Cu1 110.2(2) . . ?
N1 P1 C15 108.2(4) . . ?
N1 P1 C18 107.7(4) . . ?
C15 P1 Cu1 113.3(3) . . ?
C15 P1 C18 102.1(4) . . ?
C18 P1 Cu1 114.8(3) . . ?
N2 P2 Cu1 110.5(3) . . ?
N2 P2 C35 108.9(4) . . ?
N2 P2 C38 107.3(4) . . ?
C35 P2 Cu1 111.3(3) . . ?
C38 P2 Cu1 117.2(3) . . ?
C38 P2 C35 101.1(4) . . ?
C1 N1 P1 120.1(5) . . ?
C1 N1 C14 116.2(7) . . ?
C14 N1 P1 123.6(6) . . ?
C21 N2 P2 119.9(6) . . ?
C21 N2 C34 117.1(7) . . ?
C34 N2 P2 122.9(5) . . ?
N1 C1 C2 119.3(8) . . ?
C6 C1 N1 122.3(7) . . ?
C6 C1 C2 118.3(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(8) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 123.2(8) . . ?
C5 C6 C1 119.1(8) . . ?
C5 C6 C7 117.6(8) . . ?
C6 C7 H7 116.4 . . ?
C8 C7 C6 127.3(8) . . ?
C8 C7 H7 116.4 . . ?
C7 C8 H8 115.9 . . ?
C7 C8 C9 128.2(8) . . ?
C9 C8 H8 115.9 . . ?
C8 C9 C10 120.0(9) . . ?
C14 C9 C8 124.2(8) . . ?
C14 C9 C10 115.8(8) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(9) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(9) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.4(10) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(9) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 N1 119.1(7) . . ?
C13 C14 N1 119.7(8) . . ?
C13 C14 C9 121.1(8) . . ?
P1 C15 H15 108.5 . . ?
C16 C15 P1 112.2(6) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 P1 109.1(6) . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 109.9(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.1 . . ?
C19 C18 P1 116.7(6) . . ?
C19 C18 H18 106.1 . . ?
C19 C18 C20 111.0(7) . . ?
C20 C18 P1 110.0(6) . . ?
C20 C18 H18 106.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 119.3(8) . . ?
N2 C21 C26 121.4(8) . . ?
C22 C21 C26 119.2(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(9) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(8) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(9) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C27 124.0(8) . . ?
C25 C26 C21 118.2(9) . . ?
C25 C26 C27 117.8(9) . . ?
C26 C27 H27 116.2 . . ?
C28 C27 C26 127.7(9) . . ?
C28 C27 H27 116.2 . . ?
C27 C28 H28 116.4 . . ?
C27 C28 C29 127.3(9) . . ?
C29 C28 H28 116.4 . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 C34 117.7(9) . . ?
C34 C29 C28 122.4(8) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 122.9(9) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.5(8) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(9) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 N2 121.2(8) . . ?
C33 C34 N2 119.8(7) . . ?
C33 C34 C29 119.0(8) . . ?
P2 C35 H35 109.3 . . ?
C36 C35 P2 108.0(6) . . ?
C36 C35 H35 109.3 . . ?
C36 C35 C37 109.4(7) . . ?
C37 C35 P2 111.5(6) . . ?
C37 C35 H35 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P2 C38 H38 106.0 . . ?
C39 C38 P2 117.2(6) . . ?
C39 C38 H38 106.0 . . ?
C39 C38 C40 110.3(7) . . ?
C40 C38 P2 110.5(6) . . ?
C40 C38 H38 106.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P3 Cu2 Cl2 109.05(9) . . ?
P3 Cu2 P4 137.16(9) . . ?
P4 Cu2 Cl2 113.77(9) . . ?
N3 P3 Cu2 110.3(3) . . ?
N3 P3 C55 107.9(4) . . ?
N3 P3 C58 107.4(4) . . ?
C55 P3 Cu2 114.6(3) . . ?
C55 P3 C58 102.0(4) . . ?
C58 P3 Cu2 114.0(3) . . ?
N4 P4 Cu2 114.1(2) . . ?
N4 P4 C75 107.7(3) . . ?
N4 P4 C78 106.5(4) . . ?
C75 P4 Cu2 110.2(3) . . ?
C78 P4 Cu2 115.5(3) . . ?
C78 P4 C75 101.8(4) . . ?
C41 N3 P3 117.8(6) . . ?
C41 N3 C54 119.5(7) . . ?
C54 N3 P3 122.6(6) . . ?
C61 N4 P4 121.2(5) . . ?
C61 N4 C74 114.8(7) . . ?
C74 N4 P4 124.0(5) . . ?
C42 C41 N3 118.4(7) . . ?
C46 C41 N3 122.3(8) . . ?
C46 C41 C42 119.2(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(9) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(9) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(8) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(8) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 C45 119.4(8) . . ?
C41 C46 C47 123.4(9) . . ?
C45 C46 C47 117.2(8) . . ?
C46 C47 H47 115.6 . . ?
C48 C47 C46 128.8(9) . . ?
C48 C47 H47 115.6 . . ?
C47 C48 H48 115.9 . . ?
C47 C48 C49 128.3(10) . . ?
C49 C48 H48 115.9 . . ?
C50 C49 C48 119.1(10) . . ?
C50 C49 C54 116.4(10) . . ?
C54 C49 C48 124.3(9) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.8(12) . . ?
C51 C50 H50 118.6 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(10) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(11) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.7(11) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 N3 118.5(8) . . ?
C53 C54 N3 121.3(9) . . ?
C53 C54 C49 120.2(9) . . ?
P3 C55 H55 108.4 . . ?
C56 C55 P3 112.3(6) . . ?
C56 C55 H55 108.4 . . ?
C57 C55 P3 109.3(6) . . ?
C57 C55 H55 108.4 . . ?
C57 C55 C56 110.1(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P3 C58 H58 105.7 . . ?
C59 C58 P3 109.3(6) . . ?
C59 C58 H58 105.7 . . ?
C60 C58 P3 118.4(6) . . ?
C60 C58 H58 105.7 . . ?
C60 C58 C59 111.0(8) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N4 119.3(8) . . ?
C62 C61 C66 120.2(8) . . ?
C66 C61 N4 120.5(7) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(9) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.5(9) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.7(9) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.0 . . ?
C64 C65 C66 122.0(9) . . ?
C66 C65 H65 119.0 . . ?
C61 C66 C67 123.2(8) . . ?
C65 C66 C61 117.8(8) . . ?
C65 C66 C67 118.9(8) . . ?
C66 C67 H67 116.3 . . ?
C68 C67 C66 127.3(8) . . ?
C68 C67 H67 116.3 . . ?
C67 C68 H68 116.4 . . ?
C67 C68 C69 127.3(8) . . ?
C69 C68 H68 116.4 . . ?
C70 C69 C68 119.3(8) . . ?
C70 C69 C74 118.3(8) . . ?
C74 C69 C68 122.4(8) . . ?
C69 C70 H70 118.7 . . ?
C71 C70 C69 122.6(9) . . ?
C71 C70 H70 118.7 . . ?
C70 C71 H71 120.5 . . ?
C70 C71 C72 119.0(9) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.7(9) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.5(8) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 N4 121.5(7) . . ?
C73 C74 N4 118.5(7) . . ?
C73 C74 C69 119.7(8) . . ?
P4 C75 H75 108.9 . . ?
C76 C75 P4 108.1(5) . . ?
C76 C75 H75 108.9 . . ?
C77 C75 P4 110.9(6) . . ?
C77 C75 H75 108.9 . . ?
C77 C75 C76 111.1(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
P4 C78 H78 106.0 . . ?
C79 C78 P4 117.0(6) . . ?
C79 C78 H78 106.0 . . ?
C80 C78 P4 110.8(6) . . ?
C80 C78 H78 106.0 . . ?
C80 C78 C79 110.2(7) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 -7.2(7) . . . . ?
Cu1 P1 N1 C14 174.9(5) . . . . ?
Cu1 P1 C15 C16 65.1(7) . . . . ?
Cu1 P1 C15 C17 -56.9(6) . . . . ?
Cu1 P1 C18 C19 170.0(6) . . . . ?
Cu1 P1 C18 C20 -62.4(6) . . . . ?
Cu1 P2 N2 C21 -1.7(8) . . . . ?
Cu1 P2 N2 C34 -178.4(6) . . . . ?
Cu1 P2 C35 C36 -60.3(6) . . . . ?
Cu1 P2 C35 C37 59.9(7) . . . . ?
Cu1 P2 C38 C39 164.7(5) . . . . ?
Cu1 P2 C38 C40 -67.7(6) . . . . ?
P1 N1 C1 C2 -55.1(10) . . . . ?
P1 N1 C1 C6 122.9(8) . . . . ?
P1 N1 C14 C9 -114.4(8) . . . . ?
P1 N1 C14 C13 61.6(10) . . . . ?
P2 N2 C21 C22 -52.4(11) . . . . ?
P2 N2 C21 C26 124.6(8) . . . . ?
P2 N2 C34 C29 -115.7(8) . . . . ?
P2 N2 C34 C33 63.5(10) . . . . ?
N1 P1 C15 C16 -57.5(7) . . . . ?
N1 P1 C15 C17 -179.5(6) . . . . ?
N1 P1 C18 C19 -66.9(7) . . . . ?
N1 P1 C18 C20 60.7(6) . . . . ?
N1 C1 C2 C3 179.3(8) . . . . ?
N1 C1 C6 C5 -179.2(8) . . . . ?
N1 C1 C6 C7 -0.7(13) . . . . ?
N2 P2 C35 C36 177.7(6) . . . . ?
N2 P2 C35 C37 -62.1(7) . . . . ?
N2 P2 C38 C39 -70.4(7) . . . . ?
N2 P2 C38 C40 57.2(7) . . . . ?
N2 C21 C22 C23 177.2(8) . . . . ?
N2 C21 C26 C25 -178.3(8) . . . . ?
N2 C21 C26 C27 -1.5(13) . . . . ?
C1 N1 C14 C9 67.7(10) . . . . ?
C1 N1 C14 C13 -116.4(9) . . . . ?
C1 C2 C3 C4 0.0(13) . . . . ?
C1 C6 C7 C8 29.6(14) . . . . ?
C2 C1 C6 C5 -1.2(12) . . . . ?
C2 C1 C6 C7 177.3(8) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C3 C4 C5 C6 1.3(13) . . . . ?
C4 C5 C6 C1 0.0(13) . . . . ?
C4 C5 C6 C7 -178.6(8) . . . . ?
C5 C6 C7 C8 -151.9(9) . . . . ?
C6 C1 C2 C3 1.2(12) . . . . ?
C6 C7 C8 C9 4.7(15) . . . . ?
C7 C8 C9 C10 148.2(9) . . . . ?
C7 C8 C9 C14 -28.4(14) . . . . ?
C8 C9 C10 C11 -175.1(9) . . . . ?
C8 C9 C14 N1 -12.2(12) . . . . ?
C8 C9 C14 C13 171.9(8) . . . . ?
C9 C10 C11 C12 2.0(16) . . . . ?
C10 C9 C14 N1 171.0(8) . . . . ?
C10 C9 C14 C13 -4.9(12) . . . . ?
C10 C11 C12 C13 -2.7(16) . . . . ?
C11 C12 C13 C14 -0.5(15) . . . . ?
C12 C13 C14 N1 -171.5(8) . . . . ?
C12 C13 C14 C9 4.4(14) . . . . ?
C14 N1 C1 C2 123.0(8) . . . . ?
C14 N1 C1 C6 -59.0(10) . . . . ?
C14 C9 C10 C11 1.8(14) . . . . ?
C15 P1 N1 C1 117.3(6) . . . . ?
C15 P1 N1 C14 -60.6(7) . . . . ?
C15 P1 C18 C19 47.0(7) . . . . ?
C15 P1 C18 C20 174.6(6) . . . . ?
C18 P1 N1 C1 -133.1(7) . . . . ?
C18 P1 N1 C14 49.0(7) . . . . ?
C18 P1 C15 C16 -171.0(6) . . . . ?
C18 P1 C15 C17 67.0(6) . . . . ?
C21 N2 C34 C29 67.5(11) . . . . ?
C21 N2 C34 C33 -113.3(9) . . . . ?
C21 C22 C23 C24 1.3(15) . . . . ?
C21 C26 C27 C28 30.7(14) . . . . ?
C22 C21 C26 C25 -1.2(13) . . . . ?
C22 C21 C26 C27 175.5(8) . . . . ?
C22 C23 C24 C25 -1.5(14) . . . . ?
C23 C24 C25 C26 0.3(14) . . . . ?
C24 C25 C26 C21 1.0(14) . . . . ?
C24 C25 C26 C27 -175.9(8) . . . . ?
C25 C26 C27 C28 -152.6(10) . . . . ?
C26 C21 C22 C23 0.1(14) . . . . ?
C26 C27 C28 C29 3.7(16) . . . . ?
C27 C28 C29 C30 149.0(10) . . . . ?
C27 C28 C29 C34 -28.0(14) . . . . ?
C28 C29 C30 C31 -173.8(10) . . . . ?
C28 C29 C34 N2 -11.4(12) . . . . ?
C28 C29 C34 C33 169.3(8) . . . . ?
C29 C30 C31 C32 2.1(16) . . . . ?
C30 C29 C34 N2 171.5(8) . . . . ?
C30 C29 C34 C33 -7.7(12) . . . . ?
C30 C31 C32 C33 -3.1(15) . . . . ?
C31 C32 C33 C34 -1.4(14) . . . . ?
C32 C33 C34 N2 -172.3(8) . . . . ?
C32 C33 C34 C29 6.9(13) . . . . ?
C34 N2 C21 C22 124.5(9) . . . . ?
C34 N2 C21 C26 -58.5(11) . . . . ?
C34 C29 C30 C31 3.4(15) . . . . ?
C35 P2 N2 C21 120.8(7) . . . . ?
C35 P2 N2 C34 -55.9(8) . . . . ?
C35 P2 C38 C39 43.6(7) . . . . ?
C35 P2 C38 C40 171.2(6) . . . . ?
C38 P2 N2 C21 -130.6(7) . . . . ?
C38 P2 N2 C34 52.7(8) . . . . ?
C38 P2 C35 C36 65.0(6) . . . . ?
C38 P2 C35 C37 -174.9(6) . . . . ?
Cu2 P3 N3 C41 -6.1(7) . . . . ?
Cu2 P3 N3 C54 176.6(6) . . . . ?
Cu2 P3 C55 C56 64.8(7) . . . . ?
Cu2 P3 C55 C57 -57.6(7) . . . . ?
Cu2 P3 C58 C59 -63.0(6) . . . . ?
Cu2 P3 C58 C60 168.6(6) . . . . ?
Cu2 P4 N4 C61 0.4(7) . . . . ?
Cu2 P4 N4 C74 -179.3(5) . . . . ?
Cu2 P4 C75 C76 -58.8(6) . . . . ?
Cu2 P4 C75 C77 63.3(6) . . . . ?
Cu2 P4 C78 C79 167.0(5) . . . . ?
Cu2 P4 C78 C80 -65.6(6) . . . . ?
P3 N3 C41 C42 -52.1(10) . . . . ?
P3 N3 C41 C46 125.0(8) . . . . ?
P3 N3 C54 C49 -115.7(8) . . . . ?
P3 N3 C54 C53 61.2(11) . . . . ?
P4 N4 C61 C62 -57.8(10) . . . . ?
P4 N4 C61 C66 121.2(7) . . . . ?
P4 N4 C74 C69 -110.7(8) . . . . ?
P4 N4 C74 C73 64.1(9) . . . . ?
N3 P3 C55 C56 -58.5(7) . . . . ?
N3 P3 C55 C57 179.0(6) . . . . ?
N3 P3 C58 C59 59.5(7) . . . . ?
N3 P3 C58 C60 -68.8(8) . . . . ?
N3 C41 C42 C43 175.8(8) . . . . ?
N3 C41 C46 C45 -177.4(8) . . . . ?
N3 C41 C46 C47 0.1(13) . . . . ?
N4 P4 C75 C76 176.1(6) . . . . ?
N4 P4 C75 C77 -61.9(6) . . . . ?
N4 P4 C78 C79 -65.1(7) . . . . ?
N4 P4 C78 C80 62.3(7) . . . . ?
N4 C61 C62 C63 -179.6(8) . . . . ?
N4 C61 C66 C65 179.9(8) . . . . ?
N4 C61 C66 C67 -3.3(12) . . . . ?
C41 N3 C54 C49 67.1(11) . . . . ?
C41 N3 C54 C53 -116.1(10) . . . . ?
C41 C42 C43 C44 2.3(15) . . . . ?
C41 C46 C47 C48 25.0(15) . . . . ?
C42 C41 C46 C45 -0.3(13) . . . . ?
C42 C41 C46 C47 177.3(8) . . . . ?
C42 C43 C44 C45 -1.3(14) . . . . ?
C43 C44 C45 C46 -0.5(13) . . . . ?
C44 C45 C46 C41 1.3(13) . . . . ?
C44 C45 C46 C47 -176.4(8) . . . . ?
C45 C46 C47 C48 -157.4(10) . . . . ?
C46 C41 C42 C43 -1.5(13) . . . . ?
C46 C47 C48 C49 5.8(17) . . . . ?
C47 C48 C49 C50 150.4(11) . . . . ?
C47 C48 C49 C54 -24.5(16) . . . . ?
C48 C49 C50 C51 -172.5(11) . . . . ?
C48 C49 C54 N3 -14.8(14) . . . . ?
C48 C49 C54 C53 168.2(9) . . . . ?
C49 C50 C51 C52 1.4(18) . . . . ?
C50 C49 C54 N3 170.1(9) . . . . ?
C50 C49 C54 C53 -6.8(14) . . . . ?
C50 C51 C52 C53 -1.8(17) . . . . ?
C51 C52 C53 C54 -2.2(16) . . . . ?
C52 C53 C54 N3 -170.2(9) . . . . ?
C52 C53 C54 C49 6.6(15) . . . . ?
C54 N3 C41 C42 125.3(9) . . . . ?
C54 N3 C41 C46 -57.6(11) . . . . ?
C54 C49 C50 C51 2.8(16) . . . . ?
C55 P3 N3 C41 119.8(6) . . . . ?
C55 P3 N3 C54 -57.5(8) . . . . ?
C55 P3 C58 C59 172.9(6) . . . . ?
C55 P3 C58 C60 44.5(8) . . . . ?
C58 P3 N3 C41 -130.8(6) . . . . ?
C58 P3 N3 C54 51.8(8) . . . . ?
C58 P3 C55 C56 -171.5(6) . . . . ?
C58 P3 C55 C57 66.1(7) . . . . ?
C61 N4 C74 C69 69.5(10) . . . . ?
C61 N4 C74 C73 -115.7(8) . . . . ?
C61 C62 C63 C64 -0.1(14) . . . . ?
C61 C66 C67 C68 35.7(13) . . . . ?
C62 C61 C66 C65 -1.1(12) . . . . ?
C62 C61 C66 C67 175.7(8) . . . . ?
C62 C63 C64 C65 -1.5(15) . . . . ?
C63 C64 C65 C66 1.8(15) . . . . ?
C64 C65 C66 C61 -0.5(14) . . . . ?
C64 C65 C66 C67 -177.4(8) . . . . ?
C65 C66 C67 C68 -147.5(9) . . . . ?
C66 C61 C62 C63 1.4(13) . . . . ?
C66 C67 C68 C69 0.4(15) . . . . ?
C67 C68 C69 C70 149.9(9) . . . . ?
C67 C68 C69 C74 -28.1(13) . . . . ?
C68 C69 C70 C71 -176.9(8) . . . . ?
C68 C69 C74 N4 -12.0(12) . . . . ?
C68 C69 C74 C73 173.3(8) . . . . ?
C69 C70 C71 C72 2.8(14) . . . . ?
C70 C69 C74 N4 170.0(7) . . . . ?
C70 C69 C74 C73 -4.8(12) . . . . ?
C70 C71 C72 C73 -3.2(14) . . . . ?
C71 C72 C73 C74 -0.3(13) . . . . ?
C72 C73 C74 N4 -170.5(8) . . . . ?
C72 C73 C74 C69 4.4(12) . . . . ?
C74 N4 C61 C62 122.0(8) . . . . ?
C74 N4 C61 C66 -59.0(10) . . . . ?
C74 C69 C70 C71 1.2(13) . . . . ?
C75 P4 N4 C61 123.2(7) . . . . ?
C75 P4 N4 C74 -56.5(7) . . . . ?
C75 P4 C78 C79 47.6(7) . . . . ?
C75 P4 C78 C80 175.0(6) . . . . ?
C78 P4 N4 C61 -128.2(7) . . . . ?
C78 P4 N4 C74 52.0(7) . . . . ?
C78 P4 C75 C76 64.3(6) . . . . ?
C78 P4 C75 C77 -173.6(6) . . . . ?

_olex2_date_sample_data_collection 2021-11-08
_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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.833
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5112(15)
2 0.4888(15)

####################################################################### 
# 
# 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_rd1915
_database_code_depnum_ccdc_archive 'CCDC 2214865'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_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         'C52 H40 B Cu F4 N2 P2, C H2 Cl2'
_chemical_formula_sum            'C53 H42 B Cl2 Cu F4 N2 P2'
_chemical_formula_weight         990.07
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2245(5)
_cell_length_b                   18.4807(10)
_cell_length_c                   13.1184(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.303(2)
_cell_angle_gamma                90
_cell_volume                     2324.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0964 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.9283.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.593
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                11783
_reflns_number_total             12980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 5044 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12980
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.101
_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)+(0.0341P)²+1.2315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
F2 \\sim F3 \\sim F4 \\sim F2A \\sim F3A \\sim F4A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C100 \\sim Cl1 \\sim Cl2 \\sim C10A \\sim Cl1A \\sim Cl2A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F2A) \\sim
Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.01
3. Same fragment restrains
{F2, F3, F4} sigma for 1-2: 0.02, 1-3: 0.04
as
{F2A, F3A, F4A}
{C100, Cl1, Cl2} sigma for 1-2: 0.02, 1-3: 0.04
as
{C10A, Cl1A, Cl2A}
4. Others
 Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(2)
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(Cl1)=Sof(Cl2)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C10A(H10C,H10D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33619(3) 0.52839(2) 0.54387(2) 0.01521(7) Uani 1 1 d . . . . .
P1 P 0.49945(8) 0.47501(4) 0.68523(6) 0.01870(15) Uani 1 1 d . . . . .
P2 P 0.22842(8) 0.51760(4) 0.36358(6) 0.01971(15) Uani 1 1 d . . . . .
F1 F 0.2729(3) 0.63171(14) 0.60890(19) 0.0468(6) Uani 1 1 d . . . . .
F2 F 0.1550(7) 0.6592(2) 0.7244(4) 0.0728(16) Uani 0.799(6) 1 d D U P A 1
F3 F 0.3141(8) 0.7362(3) 0.7027(5) 0.107(2) Uani 0.799(6) 1 d D U P A 1
F4 F 0.1114(5) 0.7191(2) 0.5679(3) 0.0706(15) Uani 0.799(6) 1 d D U P A 1
F2A F 0.070(2) 0.6690(12) 0.6034(18) 0.093(5) Uani 0.201(6) 1 d D U P A 2
F3A F 0.255(2) 0.6720(10) 0.7579(13) 0.068(4) Uani 0.201(6) 1 d D U P A 2
F4A F 0.230(2) 0.7576(10) 0.6460(18) 0.072(4) Uani 0.201(6) 1 d D U P A 2
N1 N 0.4141(3) 0.43316(14) 0.7585(2) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.3401(3) 0.55568(14) 0.3098(2) 0.0204(5) Uani 1 1 d . . . . .
B1 B 0.2099(6) 0.6866(3) 0.6525(4) 0.0395(11) Uani 1 1 d . . . . .
C1 C 0.4806(3) 0.38131(17) 0.8418(2) 0.0214(6) Uani 1 1 d . . . . .
C2 C 0.5616(4) 0.4064(2) 0.9450(3) 0.0270(7) Uani 1 1 d . . . . .
H2 H 0.568620 0.456958 0.959192 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6318(4) 0.3582(2) 1.0268(3) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.687057 0.375688 1.096529 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6210(4) 0.2845(2) 1.0063(3) 0.0329(8) Uani 1 1 d . . . . .
H4 H 0.666851 0.251282 1.062662 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5434(4) 0.25939(19) 0.9038(3) 0.0290(7) Uani 1 1 d . . . . .
H5 H 0.538876 0.208790 0.890220 0.035 Uiso 1 1 calc R . . . .
C6 C 0.4709(3) 0.30680(18) 0.8191(3) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.3947(3) 0.27736(18) 0.7111(3) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.430948 0.234133 0.692060 0.030 Uiso 1 1 calc R . . . .
C8 C 0.2794(4) 0.30439(18) 0.6359(3) 0.0256(7) Uani 1 1 d . . . . .
H8 H 0.245382 0.279258 0.568608 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2010(3) 0.36818(19) 0.6463(3) 0.0238(7) Uani 1 1 d . . . . .
C10 C 0.0559(3) 0.3704(2) 0.5925(3) 0.0280(7) Uani 1 1 d . . . . .
H10 H 0.010347 0.330226 0.549585 0.034 Uiso 1 1 calc R . . . .
C11 C -0.0222(4) 0.4300(2) 0.6009(3) 0.0324(8) Uani 1 1 d . . . . .
H11 H -0.120314 0.430115 0.564482 0.039 Uiso 1 1 calc R . . . .
C12 C 0.0426(3) 0.48934(19) 0.6621(3) 0.0290(7) Uani 1 1 d . . . . .
H12 H -0.010629 0.530560 0.666651 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1865(3) 0.48832(18) 0.7172(3) 0.0245(6) Uani 1 1 d . . . . .
H13 H 0.230925 0.528444 0.760719 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2649(3) 0.42882(17) 0.7084(2) 0.0207(6) Uani 1 1 d . . . . .
C15 C 0.6054(3) 0.40671(17) 0.6513(3) 0.0222(6) Uani 1 1 d . . . . .
C16 C 0.5703(4) 0.38770(19) 0.5420(3) 0.0266(7) Uani 1 1 d . . . . .
H16 H 0.499269 0.413592 0.487890 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6389(4) 0.3311(2) 0.5120(3) 0.0337(8) Uani 1 1 d . . . . .
H17 H 0.614867 0.318059 0.437679 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7419(4) 0.29403(19) 0.5909(4) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.788763 0.255273 0.570543 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7782(4) 0.31241(19) 0.6993(3) 0.0316(8) Uani 1 1 d . . . . .
H19 H 0.849888 0.286432 0.752715 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7103(3) 0.36871(18) 0.7304(3) 0.0256(6) Uani 1 1 d . . . . .
H20 H 0.735014 0.381261 0.804960 0.031 Uiso 1 1 calc R . . . .
C21 C 0.6205(3) 0.53724(17) 0.7780(2) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.5646(4) 0.59080(18) 0.8259(3) 0.0251(6) Uani 1 1 d . . . . .
H22 H 0.467904 0.590268 0.815494 0.030 Uiso 1 1 calc R . . . .
C23 C 0.6491(4) 0.64473(19) 0.8885(3) 0.0299(7) Uani 1 1 d . . . . .
H23 H 0.610030 0.681119 0.920353 0.036 Uiso 1 1 calc R . . . .
C24 C 0.7902(4) 0.6457(2) 0.9046(3) 0.0341(8) Uani 1 1 d . . . . .
H24 H 0.848383 0.682112 0.948653 0.041 Uiso 1 1 calc R . . . .
C25 C 0.8463(4) 0.5935(2) 0.8563(3) 0.0344(8) Uani 1 1 d . . . . .
H25 H 0.942954 0.594451 0.866631 0.041 Uiso 1 1 calc R . . . .
C26 C 0.7619(3) 0.53969(19) 0.7930(3) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.801053 0.504281 0.759526 0.033 Uiso 1 1 calc R . . . .
C27 C 0.3098(3) 0.57374(17) 0.1972(2) 0.0211(6) Uani 1 1 d . . . . .
C28 C 0.2099(3) 0.62607(17) 0.1481(3) 0.0230(6) Uani 1 1 d . . . . .
H28 H 0.163765 0.650743 0.189519 0.028 Uiso 1 1 calc R . . . .
C29 C 0.1774(3) 0.64229(18) 0.0386(3) 0.0261(7) Uani 1 1 d . . . . .
H29 H 0.109801 0.678346 0.005415 0.031 Uiso 1 1 calc R . . . .
C30 C 0.2435(4) 0.6059(2) -0.0219(3) 0.0297(7) Uani 1 1 d . . . . .
H30 H 0.218449 0.615522 -0.097413 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3461(4) 0.5555(2) 0.0273(3) 0.0307(7) Uani 1 1 d . . . . .
H31 H 0.391350 0.531068 -0.014894 0.037 Uiso 1 1 calc R . . . .
C32 C 0.3843(3) 0.53991(18) 0.1385(3) 0.0253(7) Uani 1 1 d . . . . .
C33 C 0.5043(4) 0.4930(2) 0.1903(3) 0.0317(8) Uani 1 1 d . . . . .
H33 H 0.518119 0.454143 0.147658 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5967(4) 0.4988(2) 0.2912(3) 0.0309(7) Uani 1 1 d . . . . .
H34 H 0.670819 0.464716 0.311523 0.037 Uiso 1 1 calc R . . . .
C35 C 0.5965(3) 0.55194(18) 0.3739(3) 0.0252(6) Uani 1 1 d . . . . .
C36 C 0.7236(3) 0.5756(2) 0.4495(3) 0.0306(7) Uani 1 1 d . . . . .
H36 H 0.808230 0.556117 0.446682 0.037 Uiso 1 1 calc R . . . .
C37 C 0.7289(4) 0.6265(2) 0.5282(3) 0.0338(8) Uani 1 1 d . . . . .
H37 H 0.816233 0.641575 0.578541 0.041 Uiso 1 1 calc R . . . .
C38 C 0.6062(4) 0.6554(2) 0.5331(3) 0.0316(8) Uani 1 1 d . . . . .
H38 H 0.609343 0.690552 0.586717 0.038 Uiso 1 1 calc R . . . .
C39 C 0.4793(3) 0.63305(18) 0.4599(3) 0.0245(6) Uani 1 1 d . . . . .
H39 H 0.395389 0.653373 0.463041 0.029 Uiso 1 1 calc R . . . .
C40 C 0.4734(3) 0.58096(17) 0.3817(2) 0.0206(6) Uani 1 1 d . . . . .
C41 C 0.1970(4) 0.42437(18) 0.3179(3) 0.0254(6) Uani 1 1 d . . . . .
C42 C 0.2848(4) 0.38587(19) 0.2774(3) 0.0284(7) Uani 1 1 d . . . . .
H42 H 0.361767 0.409286 0.266768 0.034 Uiso 1 1 calc R . . . .
C43 C 0.2597(5) 0.3125(2) 0.2524(3) 0.0372(9) Uani 1 1 d . . . . .
H43 H 0.319459 0.286205 0.224302 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1486(5) 0.2781(2) 0.2683(3) 0.0430(10) Uani 1 1 d . . . . .
H44 H 0.132025 0.228250 0.250839 0.052 Uiso 1 1 calc R . . . .
C45 C 0.0616(5) 0.3158(2) 0.3094(4) 0.0469(11) Uani 1 1 d . . . . .
H45 H -0.014611 0.291904 0.320470 0.056 Uiso 1 1 calc R . . . .
C46 C 0.0851(4) 0.3885(2) 0.3346(3) 0.0371(8) Uani 1 1 d . . . . .
H46 H 0.025339 0.414253 0.363408 0.045 Uiso 1 1 calc R . . . .
C47 C 0.0587(3) 0.55894(18) 0.2980(3) 0.0226(6) Uani 1 1 d . . . . .
C48 C -0.0359(3) 0.5340(2) 0.1998(3) 0.0285(6) Uani 1 1 d . . . . .
H48 H -0.015002 0.492174 0.166370 0.034 Uiso 1 1 calc R . . . .
C49 C -0.1604(4) 0.5704(2) 0.1512(3) 0.0381(9) Uani 1 1 d . . . . .
H49 H -0.225809 0.552688 0.085191 0.046 Uiso 1 1 calc R . . . .
C50 C -0.1900(4) 0.6320(3) 0.1976(4) 0.0435(10) Uani 1 1 d . . . . .
H50 H -0.274893 0.657106 0.162892 0.052 Uiso 1 1 calc R . . . .
C51 C -0.0960(4) 0.6576(2) 0.2952(4) 0.0385(9) Uani 1 1 d . . . . .
H51 H -0.116284 0.700412 0.326956 0.046 Uiso 1 1 calc R . . . .
C52 C 0.0271(4) 0.62060(19) 0.3460(3) 0.0285(7) Uani 1 1 d . . . . .
H52 H 0.090264 0.637277 0.413707 0.034 Uiso 1 1 calc R . . . .
C100 C 0.111(2) 0.3916(10) 0.946(2) 0.066(3) Uani 0.458(10) 1 d D U P B 1
H10A H 0.189953 0.417729 0.998374 0.079 Uiso 0.458(10) 1 calc R . P B 1
H10B H 0.075628 0.421318 0.878688 0.079 Uiso 0.458(10) 1 calc R . P B 1
Cl1 Cl -0.0178(9) 0.3816(6) 0.9984(7) 0.103(2) Uani 0.458(10) 1 d D U P B 1
Cl2 Cl 0.1708(6) 0.3064(3) 0.9136(4) 0.0561(14) Uani 0.458(10) 1 d D U P B 1
C10A C 0.0891(18) 0.4034(9) 0.9619(17) 0.075(3) Uani 0.542(10) 1 d D U P B 2
H10C H 0.132980 0.443722 1.011702 0.090 Uiso 0.542(10) 1 calc R . P B 2
H10D H 0.043470 0.423918 0.888364 0.090 Uiso 0.542(10) 1 calc R . P B 2
Cl1A Cl -0.0304(3) 0.3649(2) 1.0025(3) 0.0394(8) Uani 0.542(10) 1 d D U P B 2
Cl2A Cl 0.2258(6) 0.3387(4) 0.9585(5) 0.0766(16) Uani 0.542(10) 1 d D U P B 2


_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 2.2473(8) . ?
Cu1 P2 2.2447(8) . ?
Cu1 F1 2.275(2) . ?
P1 N1 1.693(3) . ?
P1 C15 1.816(3) . ?
P1 C21 1.814(3) . ?
P2 N2 1.691(3) . ?
P2 C41 1.816(3) . ?
P2 C47 1.817(3) . ?
F1 B1 1.423(5) . ?
F2 B1 1.352(6) . ?
F3 B1 1.387(8) . ?
F4 B1 1.354(6) . ?
F2A B1 1.39(2) . ?
F3A B1 1.324(17) . ?
F4A B1 1.337(18) . ?
N1 C1 1.435(4) . ?
N1 C14 1.439(4) . ?
N2 C27 1.438(4) . ?
N2 C40 1.440(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.405(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(5) . ?
C6 C7 1.464(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.344(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.459(5) . ?
C9 C10 1.405(5) . ?
C9 C14 1.406(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C15 C16 1.397(5) . ?
C15 C20 1.395(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(4) . ?
C21 C26 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 C32 1.405(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(4) . ?
C32 C33 1.463(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.338(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.463(5) . ?
C35 C36 1.403(5) . ?
C35 C40 1.404(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(4) . ?
C41 C42 1.387(5) . ?
C41 C46 1.404(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(5) . ?
C47 C52 1.393(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(5) . ?
C52 H52 0.9500 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 Cl1 1.696(16) . ?
C100 Cl2 1.792(16) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A Cl1A 1.653(14) . ?
C10A Cl2A 1.851(15) . ?

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 F1 106.59(6) . . ?
P2 Cu1 P1 141.53(3) . . ?
P2 Cu1 F1 111.73(6) . . ?
N1 P1 Cu1 106.70(9) . . ?
N1 P1 C15 106.87(14) . . ?
N1 P1 C21 105.95(13) . . ?
C15 P1 Cu1 116.00(11) . . ?
C21 P1 Cu1 114.45(10) . . ?
C21 P1 C15 106.19(14) . . ?
N2 P2 Cu1 104.32(9) . . ?
N2 P2 C41 108.95(14) . . ?
N2 P2 C47 107.46(14) . . ?
C41 P2 Cu1 113.46(11) . . ?
C41 P2 C47 102.25(16) . . ?
C47 P2 Cu1 120.04(11) . . ?
B1 F1 Cu1 167.4(3) . . ?
C1 N1 P1 122.4(2) . . ?
C1 N1 C14 117.2(2) . . ?
C14 N1 P1 116.1(2) . . ?
C27 N2 P2 126.1(2) . . ?
C27 N2 C40 114.6(2) . . ?
C40 N2 P2 119.0(2) . . ?
F2 B1 F1 111.7(4) . . ?
F2 B1 F3 110.6(5) . . ?
F2 B1 F4 111.6(5) . . ?
F3 B1 F1 106.4(5) . . ?
F4 B1 F1 107.4(4) . . ?
F4 B1 F3 109.0(5) . . ?
F2A B1 F1 100.6(9) . . ?
F3A B1 F1 103.5(8) . . ?
F3A B1 F2A 111.4(14) . . ?
F3A B1 F4A 105.1(13) . . ?
F4A B1 F1 125.0(8) . . ?
F4A B1 F2A 110.9(13) . . ?
C2 C1 N1 118.7(3) . . ?
C2 C1 C6 120.4(3) . . ?
C6 C1 N1 120.8(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 123.0(3) . . ?
C5 C6 C7 119.4(3) . . ?
C6 C7 H7 116.2 . . ?
C8 C7 C6 127.5(3) . . ?
C8 C7 H7 116.2 . . ?
C7 C8 H8 116.5 . . ?
C7 C8 C9 127.0(3) . . ?
C9 C8 H8 116.5 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C14 117.7(3) . . ?
C14 C9 C8 122.6(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 N1 121.0(3) . . ?
C13 C14 N1 118.0(3) . . ?
C13 C14 C9 120.9(3) . . ?
C16 C15 P1 117.6(2) . . ?
C20 C15 P1 122.5(3) . . ?
C20 C15 C16 119.6(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C22 C21 P1 117.4(2) . . ?
C26 C21 P1 123.3(2) . . ?
C26 C21 C22 118.8(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 N2 119.9(3) . . ?
C28 C27 C32 120.4(3) . . ?
C32 C27 N2 119.7(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C33 122.4(3) . . ?
C31 C32 C27 118.1(3) . . ?
C31 C32 C33 119.4(3) . . ?
C32 C33 H33 116.5 . . ?
C34 C33 C32 127.0(3) . . ?
C34 C33 H33 116.5 . . ?
C33 C34 H34 116.4 . . ?
C33 C34 C35 127.3(3) . . ?
C35 C34 H34 116.4 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 C40 117.6(3) . . ?
C40 C35 C34 122.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(3) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 N2 119.8(3) . . ?
C39 C40 N2 119.7(3) . . ?
C39 C40 C35 120.5(3) . . ?
C42 C41 P2 123.3(3) . . ?
C42 C41 C46 119.2(3) . . ?
C46 C41 P2 117.1(3) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(4) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C48 C47 P2 122.8(3) . . ?
C52 C47 P2 117.6(3) . . ?
C52 C47 C48 119.5(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(4) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.1(4) . . ?
C51 C52 H52 120.0 . . ?
H10A C100 H10B 107.9 . . ?
Cl1 C100 H10A 109.2 . . ?
Cl1 C100 H10B 109.2 . . ?
Cl1 C100 Cl2 112.1(11) . . ?
Cl2 C100 H10A 109.2 . . ?
Cl2 C100 H10B 109.2 . . ?
H10C C10A H10D 107.9 . . ?
Cl1A C10A H10C 109.2 . . ?
Cl1A C10A H10D 109.2 . . ?
Cl1A C10A Cl2A 112.2(9) . . ?
Cl2A C10A H10C 109.2 . . ?
Cl2A C10A H10D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 166.9(2) . . . . ?
Cu1 P1 N1 C14 10.7(2) . . . . ?
Cu1 P1 C15 C16 -5.6(3) . . . . ?
Cu1 P1 C15 C20 -179.6(2) . . . . ?
Cu1 P1 C21 C22 57.5(3) . . . . ?
Cu1 P1 C21 C26 -114.3(3) . . . . ?
Cu1 P2 N2 C27 -168.4(2) . . . . ?
Cu1 P2 N2 C40 3.7(2) . . . . ?
Cu1 P2 C41 C42 -96.3(3) . . . . ?
Cu1 P2 C41 C46 77.5(3) . . . . ?
Cu1 P2 C47 C48 -155.4(2) . . . . ?
Cu1 P2 C47 C52 28.4(3) . . . . ?
Cu1 F1 B1 F2 32.2(14) . . . . ?
Cu1 F1 B1 F3 153.0(10) . . . . ?
Cu1 F1 B1 F4 -90.4(12) . . . . ?
Cu1 F1 B1 F2A -38.2(17) . . . . ?
Cu1 F1 B1 F3A 77.1(17) . . . . ?
Cu1 F1 B1 F4A -163.3(15) . . . . ?
P1 N1 C1 C2 81.5(3) . . . . ?
P1 N1 C1 C6 -95.1(3) . . . . ?
P1 N1 C14 C9 92.7(3) . . . . ?
P1 N1 C14 C13 -83.1(3) . . . . ?
P1 C15 C16 C17 -173.9(3) . . . . ?
P1 C15 C20 C19 173.8(3) . . . . ?
P1 C21 C22 C23 -173.2(3) . . . . ?
P1 C21 C26 C25 173.2(3) . . . . ?
P2 N2 C27 C28 64.2(4) . . . . ?
P2 N2 C27 C32 -117.7(3) . . . . ?
P2 N2 C40 C35 120.3(3) . . . . ?
P2 N2 C40 C39 -58.4(4) . . . . ?
P2 C41 C42 C43 174.7(3) . . . . ?
P2 C41 C46 C45 -175.1(3) . . . . ?
P2 C47 C48 C49 -176.4(3) . . . . ?
P2 C47 C52 C51 175.0(3) . . . . ?
N1 P1 C15 C16 113.2(3) . . . . ?
N1 P1 C15 C20 -60.8(3) . . . . ?
N1 P1 C21 C22 -59.7(3) . . . . ?
N1 P1 C21 C26 128.4(3) . . . . ?
N1 C1 C2 C3 -177.6(3) . . . . ?
N1 C1 C6 C5 177.5(3) . . . . ?
N1 C1 C6 C7 0.3(5) . . . . ?
N2 P2 C41 C42 19.5(3) . . . . ?
N2 P2 C41 C46 -166.7(3) . . . . ?
N2 P2 C47 C48 85.8(3) . . . . ?
N2 P2 C47 C52 -90.4(3) . . . . ?
N2 C27 C28 C29 -178.2(3) . . . . ?
N2 C27 C32 C31 176.1(3) . . . . ?
N2 C27 C32 C33 -7.6(5) . . . . ?
C1 N1 C14 C9 -64.8(4) . . . . ?
C1 N1 C14 C13 119.4(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C6 C7 C8 -32.5(5) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C1 C6 C7 -176.3(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C3 C4 C5 C6 -1.7(5) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C4 C5 C6 C7 177.7(3) . . . . ?
C5 C6 C7 C8 150.3(4) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
C6 C7 C8 C9 -2.3(6) . . . . ?
C7 C8 C9 C10 -147.6(4) . . . . ?
C7 C8 C9 C14 32.7(5) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C8 C9 C14 N1 4.9(5) . . . . ?
C8 C9 C14 C13 -179.5(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C9 C14 N1 -174.8(3) . . . . ?
C10 C9 C14 C13 0.8(5) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C13 C14 N1 174.4(3) . . . . ?
C12 C13 C14 C9 -1.4(5) . . . . ?
C14 N1 C1 C2 -122.5(3) . . . . ?
C14 N1 C1 C6 60.9(4) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C15 P1 N1 C1 42.2(3) . . . . ?
C15 P1 N1 C14 -114.0(2) . . . . ?
C15 P1 C21 C22 -173.1(2) . . . . ?
C15 P1 C21 C26 15.0(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C15 C20 C19 -0.1(5) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C21 P1 N1 C1 -70.7(3) . . . . ?
C21 P1 N1 C14 133.0(2) . . . . ?
C21 P1 C15 C16 -134.0(3) . . . . ?
C21 P1 C15 C20 51.9(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C21 C26 C25 1.4(5) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?
C27 N2 C40 C35 -66.6(4) . . . . ?
C27 N2 C40 C39 114.6(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C27 C32 C33 C34 -32.1(6) . . . . ?
C28 C27 C32 C31 -5.7(5) . . . . ?
C28 C27 C32 C33 170.5(3) . . . . ?
C28 C29 C30 C31 -2.7(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 C27 3.7(5) . . . . ?
C30 C31 C32 C33 -172.7(3) . . . . ?
C31 C32 C33 C34 144.1(4) . . . . ?
C32 C27 C28 C29 3.7(5) . . . . ?
C32 C33 C34 C35 2.1(6) . . . . ?
C33 C34 C35 C36 -148.3(4) . . . . ?
C33 C34 C35 C40 31.8(6) . . . . ?
C34 C35 C36 C37 179.0(3) . . . . ?
C34 C35 C40 N2 3.2(5) . . . . ?
C34 C35 C40 C39 -178.0(3) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C35 C40 N2 -176.7(3) . . . . ?
C36 C35 C40 C39 2.1(5) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 N2 176.9(3) . . . . ?
C38 C39 C40 C35 -1.9(5) . . . . ?
C40 N2 C27 C28 -108.2(3) . . . . ?
C40 N2 C27 C32 69.9(4) . . . . ?
C40 C35 C36 C37 -1.1(5) . . . . ?
C41 P2 N2 C27 70.1(3) . . . . ?
C41 P2 N2 C40 -117.8(2) . . . . ?
C41 P2 C47 C48 -28.8(3) . . . . ?
C41 P2 C47 C52 155.0(3) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
C42 C41 C46 C45 -1.0(6) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C47 P2 N2 C27 -40.0(3) . . . . ?
C47 P2 N2 C40 132.1(2) . . . . ?
C47 P2 C41 C42 133.0(3) . . . . ?
C47 P2 C41 C46 -53.2(3) . . . . ?
C47 C48 C49 C50 1.6(5) . . . . ?
C48 C47 C52 C51 -1.3(5) . . . . ?
C48 C49 C50 C51 -1.2(6) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C50 C51 C52 C47 1.8(6) . . . . ?
C52 C47 C48 C49 -0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT987_rd1915              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Refinement of the absolute structure parameter yielded a value 
of 0.066(3), which confidently confirms that the refined model represents the 
true absolute structure.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rd1722
_database_code_depnum_ccdc_archive 'CCDC 2214867'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_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         'C42 H30 N3 P'
_chemical_formula_sum            'C42 H30 N3 P'
_chemical_formula_weight         607.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.8016(6)
_cell_length_b                   18.1414(13)
_cell_length_c                   19.4268(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.1385(13)
_cell_angle_gamma                90
_cell_volume                     3070.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106774
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6867
_reflns_number_total             7924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.6904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.07590(3) 0.17240(2) 0.25415(2) 0.01020(7) Uani 1 1 d . . . . .
N1 N 0.99108(11) 0.12127(5) 0.18483(5) 0.01256(19) Uani 1 1 d . . . . .
N2 N 0.99562(11) 0.25895(5) 0.23507(5) 0.01178(18) Uani 1 1 d . . . . .
N3 N 1.00205(11) 0.14982(5) 0.32936(5) 0.01201(18) Uani 1 1 d . . . . .
C1 C 1.08865(13) 0.06108(6) 0.17016(6) 0.0141(2) Uani 1 1 d . . . . .
C2 C 1.14327(14) 0.01228(7) 0.22336(7) 0.0173(2) Uani 1 1 d . . . . .
H2 H 1.109905 0.017044 0.267565 0.021 Uiso 1 1 calc R . . . .
C3 C 1.24604(14) -0.04330(7) 0.21250(7) 0.0216(3) Uani 1 1 d . . . . .
H3 H 1.284719 -0.075415 0.249492 0.026 Uiso 1 1 calc R . . . .
C4 C 1.29199(14) -0.05176(7) 0.14750(7) 0.0227(3) Uani 1 1 d . . . . .
H4 H 1.360052 -0.090472 0.139509 0.027 Uiso 1 1 calc R . . . .
C5 C 1.23831(14) -0.00366(7) 0.09448(7) 0.0207(3) Uani 1 1 d . . . . .
H5 H 1.270821 -0.009643 0.050227 0.025 Uiso 1 1 calc R . . . .
C6 C 1.13671(13) 0.05398(7) 0.10439(6) 0.0164(2) Uani 1 1 d . . . . .
C7 C 1.08711(15) 0.10332(7) 0.04613(6) 0.0197(2) Uani 1 1 d . . . . .
H7 H 1.158608 0.111656 0.014631 0.024 Uiso 1 1 calc R . . . .
C8 C 0.95208(15) 0.13814(7) 0.03216(6) 0.0183(2) Uani 1 1 d . . . . .
H8 H 0.938631 0.168835 -0.007856 0.022 Uiso 1 1 calc R . . . .
C9 C 0.82339(14) 0.13396(6) 0.07184(6) 0.0158(2) Uani 1 1 d . . . . .
C10 C 0.67423(15) 0.14095(7) 0.03551(7) 0.0196(2) Uani 1 1 d . . . . .
H10 H 0.661593 0.150356 -0.013068 0.023 Uiso 1 1 calc R . . . .
C11 C 0.54523(14) 0.13456(7) 0.06835(7) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.445712 0.139970 0.042645 0.026 Uiso 1 1 calc R . . . .
C12 C 0.56260(14) 0.12016(7) 0.13925(7) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.474868 0.114621 0.162197 0.024 Uiso 1 1 calc R . . . .
C13 C 0.70933(13) 0.11387(7) 0.17656(7) 0.0164(2) Uani 1 1 d . . . . .
H13 H 0.720563 0.103377 0.224919 0.020 Uiso 1 1 calc R . . . .
C14 C 0.83987(13) 0.12267(6) 0.14438(6) 0.0136(2) Uani 1 1 d . . . . .
C15 C 0.92461(13) 0.28275(6) 0.16748(6) 0.0129(2) Uani 1 1 d . . . . .
C16 C 0.76674(13) 0.29551(7) 0.15727(6) 0.0156(2) Uani 1 1 d . . . . .
H16 H 0.709481 0.289450 0.194825 0.019 Uiso 1 1 calc R . . . .
C17 C 0.69294(15) 0.31702(7) 0.09251(7) 0.0198(3) Uani 1 1 d . . . . .
H17 H 0.585298 0.325360 0.085729 0.024 Uiso 1 1 calc R . . . .
C18 C 0.77685(16) 0.32640(7) 0.03737(7) 0.0218(3) Uani 1 1 d . . . . .
H18 H 0.726450 0.340906 -0.007057 0.026 Uiso 1 1 calc R . . . .
C19 C 0.93390(16) 0.31448(7) 0.04759(6) 0.0198(3) Uani 1 1 d . . . . .
H19 H 0.990418 0.320936 0.009829 0.024 Uiso 1 1 calc R . . . .
C20 C 1.01128(14) 0.29297(6) 0.11294(6) 0.0155(2) Uani 1 1 d . . . . .
C21 C 1.17762(14) 0.28158(7) 0.12212(7) 0.0189(2) Uani 1 1 d . . . . .
H21 H 1.219509 0.261336 0.083811 0.023 Uiso 1 1 calc R . . . .
C22 C 1.27677(14) 0.29698(7) 0.17946(7) 0.0198(2) Uani 1 1 d . . . . .
H22 H 1.381643 0.285159 0.178637 0.024 Uiso 1 1 calc R . . . .
C23 C 1.23689(14) 0.33044(7) 0.24310(6) 0.0171(2) Uani 1 1 d . . . . .
C24 C 1.33694(15) 0.38242(7) 0.27920(7) 0.0227(3) Uani 1 1 d . . . . .
H24 H 1.433006 0.392045 0.264042 0.027 Uiso 1 1 calc R . . . .
C25 C 1.29807(16) 0.41983(7) 0.33639(7) 0.0250(3) Uani 1 1 d . . . . .
H25 H 1.366465 0.455226 0.359690 0.030 Uiso 1 1 calc R . . . .
C26 C 1.15904(16) 0.40544(7) 0.35954(7) 0.0225(3) Uani 1 1 d . . . . .
H26 H 1.131083 0.431729 0.398141 0.027 Uiso 1 1 calc R . . . .
C27 C 1.06041(14) 0.35240(7) 0.32613(6) 0.0175(2) Uani 1 1 d . . . . .
H27 H 0.966537 0.341711 0.342888 0.021 Uiso 1 1 calc R . . . .
C28 C 1.09832(13) 0.31493(6) 0.26838(6) 0.0140(2) Uani 1 1 d . . . . .
C29 C 1.11610(12) 0.13238(6) 0.38762(6) 0.0120(2) Uani 1 1 d . . . . .
C30 C 1.21917(13) 0.18709(7) 0.41499(6) 0.0141(2) Uani 1 1 d . . . . .
H30 H 1.207646 0.235945 0.397425 0.017 Uiso 1 1 calc R . . . .
C31 C 1.33862(14) 0.17066(7) 0.46779(6) 0.0173(2) Uani 1 1 d . . . . .
H31 H 1.409046 0.208014 0.485597 0.021 Uiso 1 1 calc R . . . .
C32 C 1.35455(14) 0.09951(7) 0.49435(6) 0.0201(3) Uani 1 1 d . . . . .
H32 H 1.435997 0.088074 0.530286 0.024 Uiso 1 1 calc R . . . .
C33 C 1.25143(14) 0.04541(7) 0.46831(6) 0.0192(2) Uani 1 1 d . . . . .
H33 H 1.262936 -0.003048 0.486845 0.023 Uiso 1 1 calc R . . . .
C34 C 1.13003(13) 0.06052(7) 0.41503(6) 0.0150(2) Uani 1 1 d . . . . .
C35 C 1.02635(15) 0.00015(7) 0.39052(7) 0.0188(2) Uani 1 1 d . . . . .
H35 H 1.068940 -0.048032 0.394795 0.023 Uiso 1 1 calc R . . . .
C36 C 0.87822(15) 0.00467(7) 0.36269(7) 0.0196(2) Uani 1 1 d . . . . .
H36 H 0.828477 -0.040552 0.349002 0.024 Uiso 1 1 calc R . . . .
C37 C 0.78485(14) 0.07110(7) 0.35107(6) 0.0173(2) Uani 1 1 d . . . . .
C38 C 0.62488(15) 0.06415(8) 0.34877(7) 0.0230(3) Uani 1 1 d . . . . .
H38 H 0.582447 0.016905 0.355156 0.028 Uiso 1 1 calc R . . . .
C39 C 0.52792(15) 0.12419(9) 0.33747(7) 0.0266(3) Uani 1 1 d . . . . .
H39 H 0.420029 0.117804 0.334306 0.032 Uiso 1 1 calc R . . . .
C40 C 0.58934(15) 0.19397(9) 0.33077(7) 0.0239(3) Uani 1 1 d . . . . .
H40 H 0.523779 0.235775 0.324930 0.029 Uiso 1 1 calc R . . . .
C41 C 0.74747(14) 0.20256(7) 0.33262(6) 0.0183(2) Uani 1 1 d . . . . .
H41 H 0.789228 0.250457 0.328994 0.022 Uiso 1 1 calc R . . . .
C42 C 0.84485(13) 0.14148(7) 0.33974(6) 0.0145(2) 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
P1 N1 1.7166(10) . ?
P1 N2 1.7400(10) . ?
P1 N3 1.7303(10) . ?
N1 C1 1.4424(15) . ?
N1 C14 1.4468(14) . ?
N2 C15 1.4383(14) . ?
N2 C28 1.4496(14) . ?
N3 C29 1.4376(14) . ?
N3 C42 1.4341(14) . ?
C1 C2 1.3937(17) . ?
C1 C6 1.4074(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3904(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.4067(17) . ?
C6 C7 1.4605(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3393(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.4595(18) . ?
C9 C10 1.4055(16) . ?
C9 C14 1.4110(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3837(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3889(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3932(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3927(17) . ?
C15 C16 1.3948(16) . ?
C15 C20 1.4028(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3877(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3854(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.4083(16) . ?
C20 C21 1.4642(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3436(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.4638(18) . ?
C23 C24 1.4078(17) . ?
C23 C28 1.4062(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.3934(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3921(17) . ?
C29 C30 1.3979(16) . ?
C29 C34 1.4072(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.3932(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.3898(18) . ?
C32 H32 0.9500 . ?
C32 C33 1.3831(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.4053(16) . ?
C34 C35 1.4615(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.3414(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.4581(18) . ?
C37 C38 1.4080(17) . ?
C37 C42 1.4110(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.3959(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.3956(17) . ?

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
N1 P1 N2 101.66(5) . . ?
N1 P1 N3 111.15(5) . . ?
N3 P1 N2 101.76(5) . . ?
C1 N1 P1 111.05(7) . . ?
C1 N1 C14 115.70(9) . . ?
C14 N1 P1 132.93(8) . . ?
C15 N2 P1 125.18(8) . . ?
C15 N2 C28 111.11(9) . . ?
C28 N2 P1 109.17(7) . . ?
C29 N3 P1 114.39(7) . . ?
C42 N3 P1 128.96(8) . . ?
C42 N3 C29 116.50(9) . . ?
C2 C1 N1 119.14(11) . . ?
C2 C1 C6 119.91(11) . . ?
C6 C1 N1 120.83(11) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.77(12) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.86(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.71(12) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.64(12) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 123.51(11) . . ?
C5 C6 C1 118.09(12) . . ?
C5 C6 C7 118.40(11) . . ?
C6 C7 H7 116.4 . . ?
C8 C7 C6 127.26(12) . . ?
C8 C7 H7 116.4 . . ?
C7 C8 H8 116.5 . . ?
C7 C8 C9 126.96(12) . . ?
C9 C8 H8 116.5 . . ?
C10 C9 C8 118.02(11) . . ?
C10 C9 C14 118.12(11) . . ?
C14 C9 C8 123.87(11) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.01(12) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.38(11) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.67(12) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.34(12) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 N1 120.10(10) . . ?
C13 C14 N1 120.54(11) . . ?
C13 C14 C9 119.35(11) . . ?
C16 C15 N2 118.37(10) . . ?
C16 C15 C20 120.52(10) . . ?
C20 C15 N2 121.11(10) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.31(12) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.98(12) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.80(11) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.18(12) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 118.18(11) . . ?
C15 C20 C21 122.05(11) . . ?
C19 C20 C21 119.77(11) . . ?
C20 C21 H21 116.8 . . ?
C22 C21 C20 126.33(12) . . ?
C22 C21 H21 116.8 . . ?
C21 C22 H22 117.2 . . ?
C21 C22 C23 125.53(12) . . ?
C23 C22 H22 117.2 . . ?
C24 C23 C22 119.38(12) . . ?
C28 C23 C22 122.38(11) . . ?
C28 C23 C24 118.19(12) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.30(13) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.82(12) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.93(12) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.54(12) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 N2 120.08(11) . . ?
C27 C28 N2 119.76(11) . . ?
C27 C28 C23 120.16(11) . . ?
C30 C29 N3 119.11(10) . . ?
C30 C29 C34 119.78(10) . . ?
C34 C29 N3 121.03(10) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.64(11) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.87(11) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.78(11) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.48(11) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C35 123.65(10) . . ?
C33 C34 C29 118.41(11) . . ?
C33 C34 C35 117.93(11) . . ?
C34 C35 H35 116.1 . . ?
C36 C35 C34 127.73(12) . . ?
C36 C35 H35 116.1 . . ?
C35 C36 H36 116.3 . . ?
C35 C36 C37 127.40(12) . . ?
C37 C36 H36 116.3 . . ?
C38 C37 C36 118.04(12) . . ?
C38 C37 C42 118.09(12) . . ?
C42 C37 C36 123.84(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.78(13) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.55(12) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.92(13) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.67(12) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 N3 120.48(11) . . ?
C41 C42 N3 119.58(11) . . ?
C41 C42 C37 119.72(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 53.98(13) . . . . ?
P1 N1 C1 C6 -121.97(10) . . . . ?
P1 N1 C14 C9 121.95(11) . . . . ?
P1 N1 C14 C13 -57.22(16) . . . . ?
P1 N2 C15 C16 112.28(11) . . . . ?
P1 N2 C15 C20 -67.72(14) . . . . ?
P1 N2 C28 C23 71.77(12) . . . . ?
P1 N2 C28 C27 -107.19(10) . . . . ?
P1 N3 C29 C30 64.00(12) . . . . ?
P1 N3 C29 C34 -112.85(11) . . . . ?
P1 N3 C42 C37 109.23(12) . . . . ?
P1 N3 C42 C41 -65.25(15) . . . . ?
N1 P1 N2 C15 -19.41(10) . . . . ?
N1 P1 N2 C28 -154.77(8) . . . . ?
N1 P1 N3 C29 128.37(8) . . . . ?
N1 P1 N3 C42 -46.98(11) . . . . ?
N1 C1 C2 C3 -175.50(11) . . . . ?
N1 C1 C6 C5 176.70(10) . . . . ?
N1 C1 C6 C7 -3.11(17) . . . . ?
N2 P1 N1 C1 151.55(8) . . . . ?
N2 P1 N1 C14 -35.51(12) . . . . ?
N2 P1 N3 C29 -124.05(8) . . . . ?
N2 P1 N3 C42 60.59(11) . . . . ?
N2 C15 C16 C17 -178.64(11) . . . . ?
N2 C15 C20 C19 178.37(10) . . . . ?
N2 C15 C20 C21 -1.29(17) . . . . ?
N3 P1 N1 C1 -100.82(8) . . . . ?
N3 P1 N1 C14 72.12(12) . . . . ?
N3 P1 N2 C15 -134.20(9) . . . . ?
N3 P1 N2 C28 90.44(8) . . . . ?
N3 C29 C30 C31 -174.91(11) . . . . ?
N3 C29 C34 C33 174.94(11) . . . . ?
N3 C29 C34 C35 -4.15(18) . . . . ?
C1 N1 C14 C9 -65.37(14) . . . . ?
C1 N1 C14 C13 115.47(12) . . . . ?
C1 C2 C3 C4 -1.73(19) . . . . ?
C1 C6 C7 C8 -31.5(2) . . . . ?
C2 C1 C6 C5 0.78(17) . . . . ?
C2 C1 C6 C7 -179.03(11) . . . . ?
C2 C3 C4 C5 1.67(19) . . . . ?
C3 C4 C5 C6 -0.39(19) . . . . ?
C4 C5 C6 C1 -0.84(18) . . . . ?
C4 C5 C6 C7 178.98(12) . . . . ?
C5 C6 C7 C8 148.65(13) . . . . ?
C6 C1 C2 C3 0.49(18) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C7 C8 C9 C10 -148.41(13) . . . . ?
C7 C8 C9 C14 31.0(2) . . . . ?
C8 C9 C10 C11 177.19(12) . . . . ?
C8 C9 C14 N1 5.73(18) . . . . ?
C8 C9 C14 C13 -175.09(11) . . . . ?
C9 C10 C11 C12 -0.57(19) . . . . ?
C10 C9 C14 N1 -174.86(10) . . . . ?
C10 C9 C14 C13 4.31(17) . . . . ?
C10 C11 C12 C13 1.32(19) . . . . ?
C11 C12 C13 C14 0.82(19) . . . . ?
C12 C13 C14 N1 175.48(11) . . . . ?
C12 C13 C14 C9 -3.69(18) . . . . ?
C14 N1 C1 C2 -120.29(12) . . . . ?
C14 N1 C1 C6 63.76(14) . . . . ?
C14 C9 C10 C11 -2.25(18) . . . . ?
C15 N2 C28 C23 -70.23(13) . . . . ?
C15 N2 C28 C27 110.80(12) . . . . ?
C15 C16 C17 C18 -0.38(18) . . . . ?
C15 C20 C21 C22 -35.7(2) . . . . ?
C16 C15 C20 C19 -1.63(17) . . . . ?
C16 C15 C20 C21 178.72(11) . . . . ?
C16 C17 C18 C19 -0.28(19) . . . . ?
C17 C18 C19 C20 -0.02(19) . . . . ?
C18 C19 C20 C15 0.97(18) . . . . ?
C18 C19 C20 C21 -179.37(12) . . . . ?
C19 C20 C21 C22 144.62(14) . . . . ?
C20 C15 C16 C17 1.36(18) . . . . ?
C20 C21 C22 C23 -2.1(2) . . . . ?
C21 C22 C23 C24 -141.41(14) . . . . ?
C21 C22 C23 C28 35.9(2) . . . . ?
C22 C23 C24 C25 174.73(12) . . . . ?
C22 C23 C28 N2 5.98(17) . . . . ?
C22 C23 C28 C27 -175.06(11) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C24 C23 C28 N2 -176.71(10) . . . . ?
C24 C23 C28 C27 2.25(17) . . . . ?
C24 C25 C26 C27 1.32(19) . . . . ?
C25 C26 C27 C28 -1.72(18) . . . . ?
C26 C27 C28 N2 178.86(11) . . . . ?
C26 C27 C28 C23 -0.11(18) . . . . ?
C28 N2 C15 C16 -113.07(11) . . . . ?
C28 N2 C15 C20 66.93(14) . . . . ?
C28 C23 C24 C25 -2.67(19) . . . . ?
C29 N3 C42 C37 -66.04(14) . . . . ?
C29 N3 C42 C41 119.48(12) . . . . ?
C29 C30 C31 C32 -0.95(18) . . . . ?
C29 C34 C35 C36 -29.0(2) . . . . ?
C30 C29 C34 C33 -1.89(17) . . . . ?
C30 C29 C34 C35 179.02(11) . . . . ?
C30 C31 C32 C33 -0.14(19) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C33 C34 C29 0.82(19) . . . . ?
C32 C33 C34 C35 179.97(12) . . . . ?
C33 C34 C35 C36 151.90(14) . . . . ?
C34 C29 C30 C31 1.98(17) . . . . ?
C34 C35 C36 C37 -0.8(2) . . . . ?
C35 C36 C37 C38 -154.41(14) . . . . ?
C35 C36 C37 C42 27.8(2) . . . . ?
C36 C37 C38 C39 -179.50(12) . . . . ?
C36 C37 C42 N3 8.79(18) . . . . ?
C36 C37 C42 C41 -176.74(12) . . . . ?
C37 C38 C39 C40 -2.5(2) . . . . ?
C38 C37 C42 N3 -169.04(11) . . . . ?
C38 C37 C42 C41 5.43(18) . . . . ?
C38 C39 C40 C41 2.6(2) . . . . ?
C39 C40 C41 C42 1.3(2) . . . . ?
C40 C41 C42 N3 169.13(11) . . . . ?
C40 C41 C42 C37 -5.39(18) . . . . ?
C42 N3 C29 C30 -120.04(12) . . . . ?
C42 N3 C29 C34 63.11(14) . . . . ?
C42 C37 C38 C39 -1.54(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, n-pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rd1726
_database_code_depnum_ccdc_archive 'CCDC 2214868'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_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         'C42 H30 Cl Cu N3 P, 3(C H2 Cl2)'
_chemical_formula_sum            'C45 H36 Cl7 Cu N3 P'
_chemical_formula_weight         961.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   10.5083(5)
_cell_length_b                   24.4621(11)
_cell_length_c                   16.5527(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.171(2)
_cell_angle_gamma                90
_cell_volume                     4221.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0482 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.8897.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.673
_diffrn_reflns_theta_min         1.493
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9900
_reflns_number_total             11774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11774
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+4.5147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C300 \\sim Cl31 \\sim Cl32 \\sim C310 \\sim Cl33 \\sim Cl34: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C300) \\sim Ueq, Uanis(Cl31) \\sim Ueq, Uanis(Cl32) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(Cl33) \\sim Ueq, Uanis(Cl34) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C300, Cl31, Cl32}
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C310, Cl33, Cl34}
4. Others
 Sof(C310)=Sof(H31A)=Sof(H31B)=Sof(Cl33)=Sof(Cl34)=1-FVAR(1)
 Sof(C300)=Sof(H30A)=Sof(H30B)=Sof(Cl31)=Sof(Cl32)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C200(H20A,H20B), C300(H30A,H30B), C310(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.94060(2) 0.33727(2) 0.74455(2) 0.01356(5) Uani 1 1 d . . . . .
Cl1 Cl 0.98949(5) 0.33931(2) 0.87177(2) 0.02840(10) Uani 1 1 d . . . . .
P1 P 0.90770(3) 0.34056(2) 0.61331(2) 0.00809(7) Uani 1 1 d . . . . .
N1 N 1.05686(12) 0.33579(5) 0.58511(7) 0.0098(2) Uani 1 1 d . . . . .
N2 N 0.82431(12) 0.29045(5) 0.55830(7) 0.0096(2) Uani 1 1 d . . . . .
N3 N 0.82859(12) 0.39848(5) 0.58266(7) 0.0105(2) Uani 1 1 d . . . . .
C1 C 1.16008(14) 0.32605(6) 0.64960(9) 0.0108(3) Uani 1 1 d . . . . .
C2 C 1.17366(15) 0.27442(6) 0.68522(9) 0.0137(3) Uani 1 1 d . . . . .
H2 H 1.120385 0.245183 0.663634 0.016 Uiso 1 1 calc R . . . .
C3 C 1.26517(15) 0.26556(7) 0.75238(10) 0.0168(3) Uani 1 1 d . . . . .
H3 H 1.275138 0.230182 0.776003 0.020 Uiso 1 1 calc R . . . .
C4 C 1.34190(16) 0.30847(7) 0.78483(10) 0.0174(3) Uani 1 1 d . . . . .
H4 H 1.401237 0.303002 0.832333 0.021 Uiso 1 1 calc R . . . .
C5 C 1.33136(15) 0.35935(7) 0.74748(10) 0.0148(3) Uani 1 1 d . . . . .
H5 H 1.384998 0.388370 0.769420 0.018 Uiso 1 1 calc R . . . .
C6 C 1.24312(14) 0.36884(6) 0.67798(9) 0.0121(3) Uani 1 1 d . . . . .
C7 C 1.24314(14) 0.42170(6) 0.63717(10) 0.0132(3) Uani 1 1 d . . . . .
H7 H 1.269324 0.452205 0.670707 0.016 Uiso 1 1 calc R . . . .
C8 C 1.21035(14) 0.43222(6) 0.55753(10) 0.0134(3) Uani 1 1 d . . . . .
H8 H 1.218209 0.469180 0.541254 0.016 Uiso 1 1 calc R . . . .
C9 C 1.16402(14) 0.39363(6) 0.49290(9) 0.0121(3) Uani 1 1 d . . . . .
C10 C 1.18600(15) 0.40569(7) 0.41258(10) 0.0154(3) Uani 1 1 d . . . . .
H10 H 1.230265 0.438285 0.402098 0.018 Uiso 1 1 calc R . . . .
C11 C 1.14438(16) 0.37096(7) 0.34853(10) 0.0173(3) Uani 1 1 d . . . . .
H11 H 1.159377 0.380010 0.294713 0.021 Uiso 1 1 calc R . . . .
C12 C 1.08057(15) 0.32280(7) 0.36320(10) 0.0160(3) Uani 1 1 d . . . . .
H12 H 1.053691 0.298499 0.319631 0.019 Uiso 1 1 calc R . . . .
C13 C 1.05625(15) 0.31036(6) 0.44186(9) 0.0130(3) Uani 1 1 d . . . . .
H13 H 1.013132 0.277371 0.451852 0.016 Uiso 1 1 calc R . . . .
C14 C 1.09467(14) 0.34590(6) 0.50609(9) 0.0107(3) Uani 1 1 d . . . . .
C15 C 0.69362(14) 0.29473(6) 0.52020(9) 0.0116(3) Uani 1 1 d . . . . .
C16 C 0.67020(16) 0.29532(6) 0.43543(10) 0.0156(3) Uani 1 1 d . . . . .
H16 H 0.739742 0.293669 0.403934 0.019 Uiso 1 1 calc R . . . .
C17 C 0.54524(18) 0.29831(7) 0.39713(11) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.529054 0.298698 0.339372 0.026 Uiso 1 1 calc R . . . .
C18 C 0.44385(17) 0.30075(7) 0.44336(12) 0.0245(4) Uani 1 1 d . . . . .
H18 H 0.358272 0.302887 0.417117 0.029 Uiso 1 1 calc R . . . .
C19 C 0.46697(16) 0.30006(7) 0.52748(12) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.396843 0.302244 0.558431 0.025 Uiso 1 1 calc R . . . .
C20 C 0.59236(15) 0.29620(6) 0.56791(10) 0.0148(3) Uani 1 1 d . . . . .
C21 C 0.61365(16) 0.29297(7) 0.65683(10) 0.0172(3) Uani 1 1 d . . . . .
H21 H 0.560030 0.314824 0.685905 0.021 Uiso 1 1 calc R . . . .
C22 C 0.70190(16) 0.26200(6) 0.70116(10) 0.0165(3) Uani 1 1 d . . . . .
H22 H 0.706268 0.264152 0.758741 0.020 Uiso 1 1 calc R . . . .
C23 C 0.79227(15) 0.22504(6) 0.66761(9) 0.0135(3) Uani 1 1 d . . . . .
C24 C 0.82148(17) 0.17452(7) 0.70544(10) 0.0182(3) Uani 1 1 d . . . . .
H24 H 0.787704 0.165932 0.754539 0.022 Uiso 1 1 calc R . . . .
C25 C 0.89884(17) 0.13695(7) 0.67231(11) 0.0195(3) Uani 1 1 d . . . . .
H25 H 0.917582 0.102893 0.698737 0.023 Uiso 1 1 calc R . . . .
C26 C 0.94912(16) 0.14881(6) 0.60067(10) 0.0174(3) Uani 1 1 d . . . . .
H26 H 1.000853 0.122701 0.577510 0.021 Uiso 1 1 calc R . . . .
C27 C 0.92340(15) 0.19919(6) 0.56286(9) 0.0135(3) Uani 1 1 d . . . . .
H27 H 0.958032 0.207527 0.513972 0.016 Uiso 1 1 calc R . . . .
C28 C 0.84718(14) 0.23724(6) 0.59653(9) 0.0109(3) Uani 1 1 d . . . . .
C29 C 0.76775(14) 0.41413(6) 0.50305(9) 0.0110(3) Uani 1 1 d . . . . .
C30 C 0.83961(15) 0.41869(6) 0.43824(9) 0.0130(3) Uani 1 1 d . . . . .
H30 H 0.929965 0.413860 0.447384 0.016 Uiso 1 1 calc R . . . .
C31 C 0.78042(16) 0.43027(6) 0.36015(10) 0.0159(3) Uani 1 1 d . . . . .
H31 H 0.830359 0.433007 0.316270 0.019 Uiso 1 1 calc R . . . .
C32 C 0.64861(16) 0.43782(6) 0.34624(10) 0.0175(3) Uani 1 1 d . . . . .
H32 H 0.607493 0.444526 0.292737 0.021 Uiso 1 1 calc R . . . .
C33 C 0.57786(15) 0.43545(6) 0.41120(10) 0.0160(3) Uani 1 1 d . . . . .
H33 H 0.487873 0.441329 0.401692 0.019 Uiso 1 1 calc R . . . .
C34 C 0.63521(15) 0.42462(6) 0.49081(10) 0.0127(3) Uani 1 1 d . . . . .
C35 C 0.55278(15) 0.42477(6) 0.55567(10) 0.0150(3) Uani 1 1 d . . . . .
H35 H 0.465597 0.415159 0.540026 0.018 Uiso 1 1 calc R . . . .
C36 C 0.58511(15) 0.43678(6) 0.63429(10) 0.0157(3) Uani 1 1 d . . . . .
H36 H 0.518805 0.433862 0.668167 0.019 Uiso 1 1 calc R . . . .
C37 C 0.71031(15) 0.45384(6) 0.67404(9) 0.0138(3) Uani 1 1 d . . . . .
C38 C 0.71575(17) 0.48833(7) 0.74254(10) 0.0185(3) Uani 1 1 d . . . . .
H38 H 0.638136 0.498706 0.762251 0.022 Uiso 1 1 calc R . . . .
C39 C 0.83077(18) 0.50748(7) 0.78185(10) 0.0201(3) Uani 1 1 d . . . . .
H39 H 0.832151 0.529844 0.828868 0.024 Uiso 1 1 calc R . . . .
C40 C 0.94437(17) 0.49376(7) 0.75206(10) 0.0187(3) Uani 1 1 d . . . . .
H40 H 1.023750 0.507362 0.778091 0.022 Uiso 1 1 calc R . . . .
C41 C 0.94208(15) 0.46007(6) 0.68404(10) 0.0147(3) Uani 1 1 d . . . . .
H41 H 1.019889 0.451468 0.663178 0.018 Uiso 1 1 calc R . . . .
C42 C 0.82669(15) 0.43891(6) 0.64639(9) 0.0115(3) Uani 1 1 d . . . . .
C100 C 0.2308(2) 0.05186(9) 0.40618(14) 0.0338(5) Uani 1 1 d D . . . .
H10A H 0.305017 0.069454 0.438767 0.041 Uiso 1 1 calc R . . . .
H10B H 0.186394 0.079909 0.369826 0.041 Uiso 1 1 calc R . . . .
Cl11 Cl 0.12499(6) 0.02664(3) 0.47172(4) 0.04102(13) Uani 1 1 d D . . . .
Cl12 Cl 0.28584(5) -0.00129(2) 0.34662(3) 0.02928(10) Uani 1 1 d D . . . .
C200 C 0.7069(2) 0.09379(8) 0.44072(16) 0.0362(5) Uani 1 1 d . . . . .
H20A H 0.766029 0.087673 0.399506 0.043 Uiso 1 1 calc R . . . .
H20B H 0.756809 0.090350 0.495295 0.043 Uiso 1 1 calc R . . . .
Cl21 Cl 0.58512(5) 0.04368(2) 0.42949(3) 0.03646(12) Uani 1 1 d . . . . .
Cl22 Cl 0.64176(6) 0.16029(2) 0.42907(5) 0.04642(15) Uani 1 1 d . . . . .
C300 C 0.4009(13) 0.1766(4) 0.5993(9) 0.025(2) Uani 0.266(10) 1 d D U P A 1
H30A H 0.386105 0.204471 0.640515 0.030 Uiso 0.266(10) 1 calc R . P A 1
H30B H 0.481626 0.185775 0.577293 0.030 Uiso 0.266(10) 1 calc R . P A 1
Cl31 Cl 0.2718(6) 0.1769(3) 0.5199(5) 0.0241(10) Uani 0.266(10) 1 d D U P A 1
Cl32 Cl 0.4138(10) 0.1105(3) 0.6454(9) 0.097(3) Uani 0.266(10) 1 d D U P A 1
C310 C 0.4220(7) 0.1644(3) 0.5957(4) 0.0627(18) Uani 0.734(10) 1 d D U P A 2
H31A H 0.452554 0.201098 0.614422 0.075 Uiso 0.734(10) 1 calc R . P A 2
H31B H 0.489690 0.147407 0.567418 0.075 Uiso 0.734(10) 1 calc R . P A 2
Cl33 Cl 0.2835(3) 0.17160(16) 0.5269(2) 0.0487(8) Uani 0.734(10) 1 d D U P A 2
Cl34 Cl 0.3988(2) 0.12465(9) 0.68032(14) 0.0606(5) Uani 0.734(10) 1 d D U P A 2


_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 Cl1 2.1050(5) . ?
Cu1 P1 2.1583(4) . ?
P1 N1 1.6945(13) . ?
P1 N2 1.7030(13) . ?
P1 N3 1.6883(13) . ?
N1 C1 1.4435(18) . ?
N1 C14 1.4352(18) . ?
N2 C15 1.4417(19) . ?
N2 C28 1.4540(18) . ?
N3 C29 1.4428(19) . ?
N3 C42 1.4480(18) . ?
C1 C2 1.394(2) . ?
C1 C6 1.406(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(2) . ?
C6 C7 1.459(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.345(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.464(2) . ?
C9 C10 1.409(2) . ?
C9 C14 1.408(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(2) . ?
C15 C16 1.394(2) . ?
C15 C20 1.403(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.405(2) . ?
C20 C21 1.463(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.343(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.469(2) . ?
C23 C24 1.402(2) . ?
C23 C28 1.406(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C29 C30 1.391(2) . ?
C29 C34 1.406(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(2) . ?
C34 C35 1.461(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.336(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.457(2) . ?
C37 C38 1.409(2) . ?
C37 C42 1.407(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(2) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 Cl11 1.759(2) . ?
C100 Cl12 1.772(2) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C200 Cl21 1.765(2) . ?
C200 Cl22 1.766(2) . ?
C300 H30A 0.9900 . ?
C300 H30B 0.9900 . ?
C300 Cl31 1.767(12) . ?
C300 Cl32 1.787(10) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C310 Cl33 1.741(6) . ?
C310 Cl34 1.748(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 P1 174.01(2) . . ?
N1 P1 Cu1 103.72(5) . . ?
N1 P1 N2 103.60(6) . . ?
N2 P1 Cu1 121.22(5) . . ?
N3 P1 Cu1 110.16(5) . . ?
N3 P1 N1 114.38(6) . . ?
N3 P1 N2 104.02(6) . . ?
C1 N1 P1 116.30(10) . . ?
C14 N1 P1 127.59(10) . . ?
C14 N1 C1 115.76(12) . . ?
C15 N2 P1 125.46(10) . . ?
C15 N2 C28 110.62(11) . . ?
C28 N2 P1 111.44(9) . . ?
C29 N3 P1 129.99(10) . . ?
C29 N3 C42 116.06(12) . . ?
C42 N3 P1 113.91(10) . . ?
C2 C1 N1 119.36(13) . . ?
C2 C1 C6 120.47(14) . . ?
C6 C1 N1 120.14(13) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.18(14) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.01(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.66(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.41(15) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 122.77(14) . . ?
C5 C6 C1 118.01(14) . . ?
C5 C6 C7 119.19(14) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 C6 127.48(14) . . ?
C8 C7 H7 116.3 . . ?
C7 C8 H8 116.1 . . ?
C7 C8 C9 127.88(14) . . ?
C9 C8 H8 116.1 . . ?
C10 C9 C8 118.42(14) . . ?
C14 C9 C8 123.57(13) . . ?
C14 C9 C10 117.97(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.35(15) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.88(14) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.82(15) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.51(14) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 N1 119.46(13) . . ?
C13 C14 N1 120.06(13) . . ?
C13 C14 C9 120.36(14) . . ?
C16 C15 N2 118.68(14) . . ?
C16 C15 C20 121.03(14) . . ?
C20 C15 N2 120.24(14) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.91(16) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(16) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.25(16) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.12(16) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 117.77(15) . . ?
C15 C20 C21 122.26(14) . . ?
C19 C20 C21 119.96(15) . . ?
C20 C21 H21 117.0 . . ?
C22 C21 C20 126.07(15) . . ?
C22 C21 H21 117.0 . . ?
C21 C22 H22 117.4 . . ?
C21 C22 C23 125.14(15) . . ?
C23 C22 H22 117.4 . . ?
C24 C23 C22 119.29(14) . . ?
C24 C23 C28 118.11(14) . . ?
C28 C23 C22 122.54(14) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.98(15) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.30(15) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.71(15) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.11(15) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 N2 119.43(13) . . ?
C27 C28 N2 119.83(13) . . ?
C27 C28 C23 120.73(14) . . ?
C30 C29 N3 120.28(13) . . ?
C30 C29 C34 119.84(14) . . ?
C34 C29 N3 119.88(13) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.65(15) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.14(15) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.20(15) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.89(15) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C35 124.20(14) . . ?
C33 C34 C29 118.10(14) . . ?
C33 C34 C35 117.69(14) . . ?
C34 C35 H35 116.0 . . ?
C36 C35 C34 127.90(15) . . ?
C36 C35 H35 116.0 . . ?
C35 C36 H36 116.3 . . ?
C35 C36 C37 127.48(15) . . ?
C37 C36 H36 116.3 . . ?
C38 C37 C36 118.61(14) . . ?
C42 C37 C36 123.48(14) . . ?
C42 C37 C38 117.90(15) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.84(15) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.43(15) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.08(16) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.53(15) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 N3 120.41(14) . . ?
C41 C42 N3 119.32(13) . . ?
C41 C42 C37 120.13(14) . . ?
H10A C100 H10B 108.0 . . ?
Cl11 C100 H10A 109.4 . . ?
Cl11 C100 H10B 109.4 . . ?
Cl11 C100 Cl12 111.18(11) . . ?
Cl12 C100 H10A 109.4 . . ?
Cl12 C100 H10B 109.4 . . ?
H20A C200 H20B 108.0 . . ?
Cl21 C200 H20A 109.4 . . ?
Cl21 C200 H20B 109.4 . . ?
Cl21 C200 Cl22 111.25(11) . . ?
Cl22 C200 H20A 109.4 . . ?
Cl22 C200 H20B 109.4 . . ?
H30A C300 H30B 108.3 . . ?
Cl31 C300 H30A 109.8 . . ?
Cl31 C300 H30B 109.8 . . ?
Cl31 C300 Cl32 109.4(8) . . ?
Cl32 C300 H30A 109.8 . . ?
Cl32 C300 H30B 109.8 . . ?
H31A C310 H31B 107.8 . . ?
Cl33 C310 H31A 109.0 . . ?
Cl33 C310 H31B 109.0 . . ?
Cl33 C310 Cl34 113.0(4) . . ?
Cl34 C310 H31A 109.0 . . ?
Cl34 C310 H31B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 5.48(11) . . . . ?
Cu1 P1 N1 C14 -167.43(11) . . . . ?
Cu1 P1 N2 C15 103.83(12) . . . . ?
Cu1 P1 N2 C28 -34.25(11) . . . . ?
Cu1 P1 N3 C29 -168.50(12) . . . . ?
Cu1 P1 N3 C42 14.02(11) . . . . ?
P1 N1 C1 C2 73.50(16) . . . . ?
P1 N1 C1 C6 -104.28(14) . . . . ?
P1 N1 C14 C9 106.87(15) . . . . ?
P1 N1 C14 C13 -69.31(18) . . . . ?
P1 N2 C15 C16 111.91(14) . . . . ?
P1 N2 C15 C20 -70.42(17) . . . . ?
P1 N2 C28 C23 73.02(15) . . . . ?
P1 N2 C28 C27 -106.62(14) . . . . ?
P1 N3 C29 C30 -61.14(19) . . . . ?
P1 N3 C29 C34 118.60(14) . . . . ?
P1 N3 C42 C37 -114.79(13) . . . . ?
P1 N3 C42 C41 60.74(16) . . . . ?
N1 P1 N2 C15 -140.57(12) . . . . ?
N1 P1 N2 C28 81.35(11) . . . . ?
N1 P1 N3 C29 75.15(14) . . . . ?
N1 P1 N3 C42 -102.33(11) . . . . ?
N1 C1 C2 C3 -174.12(14) . . . . ?
N1 C1 C6 C5 171.94(13) . . . . ?
N1 C1 C6 C7 -9.6(2) . . . . ?
N2 P1 N1 C1 -121.97(11) . . . . ?
N2 P1 N1 C14 65.12(13) . . . . ?
N2 P1 N3 C29 -37.13(14) . . . . ?
N2 P1 N3 C42 145.39(10) . . . . ?
N2 C15 C16 C17 178.73(14) . . . . ?
N2 C15 C20 C19 -179.62(13) . . . . ?
N2 C15 C20 C21 -0.6(2) . . . . ?
N3 P1 N1 C1 125.49(11) . . . . ?
N3 P1 N1 C14 -47.42(14) . . . . ?
N3 P1 N2 C15 -20.70(13) . . . . ?
N3 P1 N2 C28 -158.78(10) . . . . ?
N3 C29 C30 C31 175.77(13) . . . . ?
N3 C29 C34 C33 -174.99(13) . . . . ?
N3 C29 C34 C35 4.8(2) . . . . ?
C1 N1 C14 C9 -66.08(17) . . . . ?
C1 N1 C14 C13 117.74(15) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C6 C7 C8 -28.4(2) . . . . ?
C2 C1 C6 C5 -5.8(2) . . . . ?
C2 C1 C6 C7 172.65(14) . . . . ?
C2 C3 C4 C5 -3.3(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 C1 3.5(2) . . . . ?
C4 C5 C6 C7 -175.01(14) . . . . ?
C5 C6 C7 C8 150.03(16) . . . . ?
C6 C1 C2 C3 3.7(2) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C10 -153.38(16) . . . . ?
C7 C8 C9 C14 28.9(2) . . . . ?
C8 C9 C10 C11 -179.84(14) . . . . ?
C8 C9 C14 N1 5.4(2) . . . . ?
C8 C9 C14 C13 -178.46(14) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C9 C14 N1 -172.39(13) . . . . ?
C10 C9 C14 C13 3.8(2) . . . . ?
C10 C11 C12 C13 1.5(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 N1 173.10(14) . . . . ?
C12 C13 C14 C9 -3.0(2) . . . . ?
C14 N1 C1 C2 -112.73(15) . . . . ?
C14 N1 C1 C6 69.48(17) . . . . ?
C14 C9 C10 C11 -2.0(2) . . . . ?
C15 N2 C28 C23 -71.43(17) . . . . ?
C15 N2 C28 C27 108.93(15) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C15 C20 C21 C22 -37.6(2) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C16 C15 C20 C21 176.99(14) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C15 1.9(2) . . . . ?
C18 C19 C20 C21 -177.13(15) . . . . ?
C19 C20 C21 C22 141.39(17) . . . . ?
C20 C15 C16 C17 1.1(2) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 -141.44(17) . . . . ?
C21 C22 C23 C28 35.8(2) . . . . ?
C22 C23 C24 C25 175.29(16) . . . . ?
C22 C23 C28 N2 6.0(2) . . . . ?
C22 C23 C28 C27 -174.36(15) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C23 C28 N2 -176.73(14) . . . . ?
C24 C23 C28 C27 2.9(2) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C28 -0.3(2) . . . . ?
C26 C27 C28 N2 177.90(14) . . . . ?
C26 C27 C28 C23 -1.7(2) . . . . ?
C28 N2 C15 C16 -109.72(15) . . . . ?
C28 N2 C15 C20 67.95(17) . . . . ?
C28 C23 C24 C25 -2.1(2) . . . . ?
C29 N3 C42 C37 67.36(18) . . . . ?
C29 N3 C42 C41 -117.11(15) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C29 C34 C35 C36 28.7(3) . . . . ?
C30 C29 C34 C33 4.8(2) . . . . ?
C30 C29 C34 C35 -175.50(14) . . . . ?
C30 C31 C32 C33 2.1(2) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
C32 C33 C34 C29 -2.2(2) . . . . ?
C32 C33 C34 C35 178.02(14) . . . . ?
C33 C34 C35 C36 -151.55(16) . . . . ?
C34 C29 C30 C31 -4.0(2) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C35 C36 C37 C38 150.15(17) . . . . ?
C35 C36 C37 C42 -28.1(3) . . . . ?
C36 C37 C38 C39 -178.02(15) . . . . ?
C36 C37 C42 N3 -9.2(2) . . . . ?
C36 C37 C42 C41 175.28(15) . . . . ?
C37 C38 C39 C40 1.8(3) . . . . ?
C38 C37 C42 N3 172.54(14) . . . . ?
C38 C37 C42 C41 -3.0(2) . . . . ?
C38 C39 C40 C41 -1.3(3) . . . . ?
C39 C40 C41 C42 -1.4(2) . . . . ?
C40 C41 C42 N3 -172.00(14) . . . . ?
C40 C41 C42 C37 3.5(2) . . . . ?
C42 N3 C29 C30 116.30(15) . . . . ?
C42 N3 C29 C34 -63.96(18) . . . . ?
C42 C37 C38 C39 0.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'





#===END OF ALL DATA



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rd1729
_database_code_depnum_ccdc_archive 'CCDC 2214864'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_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         'C53 H40 Cu F3 N2 O3 P2 S, C6 H6'
_chemical_formula_sum            'C59 H46 Cu F3 N2 O3 P2 S'
_chemical_formula_weight         1045.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   19.0744(6)
_cell_length_b                   10.2424(3)
_cell_length_c                   25.3779(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.170(2)
_cell_angle_gamma                90
_cell_volume                     4950.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0636 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.9267.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            173025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         1.069
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                21552
_reflns_number_total             24858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 9051 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         24858
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.104
_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)+(0.0224P)²+5.0203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63),
  C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72),
 C73(H73), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C81(H81), C82(H82),
  C83(H83), C84(H84), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91),
 C92(H92), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105), C201(H201), C202(H202),
 C203(H203), C204(H204), C205(H205), C206(H206), C301(H301), C302(H302),
 C303(H303), C304(H304), C305(H305), C306(H306)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.20889(2) 0.06164(4) 0.48140(2) 0.01156(10) Uani 1 1 d . . . . .
S1 S 0.34094(5) -0.14395(10) 0.43576(4) 0.0136(2) Uani 1 1 d . . . . .
P1 P 0.20455(5) 0.05556(10) 0.56939(4) 0.0109(2) Uani 1 1 d . . . . .
P2 P 0.14739(5) 0.16717(10) 0.41667(4) 0.0105(2) Uani 1 1 d . . . . .
O1 O 0.28823(15) -0.0484(3) 0.44825(12) 0.0225(7) Uani 1 1 d . . . . .
O2 O 0.31523(16) -0.2537(3) 0.40518(12) 0.0234(7) Uani 1 1 d . . . . .
O3 O 0.39051(14) -0.1738(3) 0.47860(11) 0.0192(6) Uani 1 1 d . . . . .
N1 N 0.24635(16) 0.1914(3) 0.59269(13) 0.0123(7) Uani 1 1 d . . . . .
N2 N 0.10151(16) 0.0561(3) 0.37938(13) 0.0129(7) Uani 1 1 d . . . . .
F1 F 0.45253(16) -0.1109(4) 0.38178(15) 0.0586(11) Uani 1 1 d . . . . .
F2 F 0.40679(16) 0.0681(3) 0.40688(11) 0.0395(8) Uani 1 1 d . . . . .
F3 F 0.35702(15) -0.0408(3) 0.34296(10) 0.0290(6) Uani 1 1 d . . . . .
C1 C 0.2667(2) 0.2167(4) 0.64782(16) 0.0138(8) Uani 1 1 d . . . . .
C2 C 0.3146(2) 0.1341(4) 0.67508(16) 0.0158(8) Uani 1 1 d . . . . .
H2 H 0.335623 0.064440 0.656937 0.019 Uiso 1 1 calc R . . . .
C3 C 0.3317(2) 0.1533(5) 0.72833(17) 0.0212(9) Uani 1 1 d . . . . .
H3 H 0.363916 0.096557 0.746751 0.025 Uiso 1 1 calc R . . . .
C4 C 0.3012(2) 0.2560(5) 0.75454(17) 0.0239(10) Uani 1 1 d . . . . .
H4 H 0.310598 0.266859 0.791430 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2575(2) 0.3418(4) 0.72718(17) 0.0199(9) Uani 1 1 d . . . . .
H5 H 0.238827 0.413980 0.745286 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2397(2) 0.3257(4) 0.67295(17) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.1952(2) 0.4236(4) 0.64543(18) 0.0203(9) Uani 1 1 d . . . . .
H7 H 0.160480 0.464064 0.665344 0.024 Uiso 1 1 calc R . . . .
C8 C 0.1983(2) 0.4620(4) 0.59530(17) 0.0191(9) Uani 1 1 d . . . . .
H8 H 0.165894 0.527476 0.583361 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2465(2) 0.4135(4) 0.55693(16) 0.0148(8) Uani 1 1 d . . . . .
C10 C 0.2710(2) 0.5011(4) 0.51919(16) 0.0190(9) Uani 1 1 d . . . . .
H10 H 0.254690 0.588696 0.518911 0.023 Uiso 1 1 calc R . . . .
C11 C 0.3178(2) 0.4637(4) 0.48290(17) 0.0211(9) Uani 1 1 d . . . . .
H11 H 0.333532 0.524905 0.458032 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3420(2) 0.3355(5) 0.48275(17) 0.0218(10) Uani 1 1 d . . . . .
H12 H 0.374090 0.308658 0.457573 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3190(2) 0.2468(4) 0.51959(16) 0.0161(8) Uani 1 1 d . . . . .
H13 H 0.335815 0.159513 0.519706 0.019 Uiso 1 1 calc R . . . .
C14 C 0.2712(2) 0.2856(4) 0.55646(15) 0.0133(8) Uani 1 1 d . . . . .
C15 C 0.2440(2) -0.0841(4) 0.60439(16) 0.0148(8) Uani 1 1 d . . . . .
C16 C 0.2173(2) -0.1380(4) 0.64979(18) 0.0230(10) Uani 1 1 d . . . . .
H16 H 0.175419 -0.104176 0.663139 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2520(3) -0.2408(5) 0.6752(2) 0.0342(12) Uani 1 1 d . . . . .
H17 H 0.233283 -0.278716 0.705583 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3132(3) -0.2881(5) 0.6568(2) 0.0388(13) Uani 1 1 d . . . . .
H18 H 0.337213 -0.357173 0.675132 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3403(3) -0.2366(5) 0.6122(2) 0.0342(12) Uani 1 1 d . . . . .
H19 H 0.382418 -0.270997 0.599463 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3059(2) -0.1343(4) 0.58565(18) 0.0228(10) Uani 1 1 d . . . . .
H20 H 0.324451 -0.098682 0.554799 0.027 Uiso 1 1 calc R . . . .
C21 C 0.1158(2) 0.0534(4) 0.59333(16) 0.0156(8) Uani 1 1 d . . . . .
C22 C 0.0733(2) -0.0503(4) 0.57546(17) 0.0214(9) Uani 1 1 d . . . . .
H22 H 0.091488 -0.114471 0.552911 0.026 Uiso 1 1 calc R . . . .
C23 C 0.0050(2) -0.0601(5) 0.59034(19) 0.0271(11) Uani 1 1 d . . . . .
H23 H -0.023405 -0.131450 0.578321 0.032 Uiso 1 1 calc R . . . .
C24 C -0.0223(2) 0.0336(5) 0.62269(17) 0.0238(10) Uani 1 1 d . . . . .
H24 H -0.069302 0.026849 0.632879 0.029 Uiso 1 1 calc R . . . .
C25 C 0.0193(2) 0.1374(5) 0.64014(19) 0.0258(10) Uani 1 1 d . . . . .
H25 H 0.000754 0.201806 0.662413 0.031 Uiso 1 1 calc R . . . .
C26 C 0.0879(2) 0.1477(4) 0.62529(17) 0.0203(9) Uani 1 1 d . . . . .
H26 H 0.115917 0.219775 0.637054 0.024 Uiso 1 1 calc R . . . .
C27 C 0.0491(2) 0.0889(4) 0.33868(17) 0.0158(8) Uani 1 1 d . . . . .
C28 C 0.0706(2) 0.1137(4) 0.28833(17) 0.0191(9) Uani 1 1 d . . . . .
H28 H 0.118878 0.107615 0.281353 0.023 Uiso 1 1 calc R . . . .
C29 C 0.0212(2) 0.1479(4) 0.24767(18) 0.0245(10) Uani 1 1 d . . . . .
H29 H 0.035665 0.164745 0.213106 0.029 Uiso 1 1 calc R . . . .
C30 C -0.0490(2) 0.1568(4) 0.25857(19) 0.0258(10) Uani 1 1 d . . . . .
H30 H -0.082757 0.179116 0.231157 0.031 Uiso 1 1 calc R . . . .
C31 C -0.0705(2) 0.1336(4) 0.30890(19) 0.0227(10) Uani 1 1 d . . . . .
H31 H -0.118694 0.142351 0.315722 0.027 Uiso 1 1 calc R . . . .
C32 C -0.0222(2) 0.0973(4) 0.35000(18) 0.0190(9) Uani 1 1 d . . . . .
C33 C -0.0473(2) 0.0705(4) 0.40235(18) 0.0204(9) Uani 1 1 d . . . . .
H33 H -0.087307 0.118440 0.411800 0.024 Uiso 1 1 calc R . . . .
C34 C -0.0207(2) -0.0131(4) 0.43838(18) 0.0197(9) Uani 1 1 d . . . . .
H34 H -0.042482 -0.014786 0.471125 0.024 Uiso 1 1 calc R . . . .
C35 C 0.0382(2) -0.1022(4) 0.43321(16) 0.0160(8) Uani 1 1 d . . . . .
C36 C 0.0396(2) -0.2234(4) 0.45942(17) 0.0205(9) Uani 1 1 d . . . . .
H36 H 0.001478 -0.246754 0.480094 0.025 Uiso 1 1 calc R . . . .
C37 C 0.0950(2) -0.3093(4) 0.45582(18) 0.0224(10) Uani 1 1 d . . . . .
H37 H 0.095455 -0.389522 0.474607 0.027 Uiso 1 1 calc R . . . .
C38 C 0.1495(2) -0.2780(4) 0.42492(19) 0.0234(10) Uani 1 1 d . . . . .
H38 H 0.187281 -0.337427 0.422100 0.028 Uiso 1 1 calc R . . . .
C39 C 0.1498(2) -0.1610(4) 0.39793(17) 0.0158(8) Uani 1 1 d . . . . .
H39 H 0.186969 -0.141439 0.375781 0.019 Uiso 1 1 calc R . . . .
C40 C 0.0955(2) -0.0716(4) 0.40322(16) 0.0145(8) Uani 1 1 d . . . . .
C41 C 0.0846(2) 0.2860(4) 0.43868(16) 0.0125(8) Uani 1 1 d . . . . .
C42 C 0.0418(2) 0.3606(4) 0.40405(18) 0.0175(9) Uani 1 1 d . . . . .
H42 H 0.048610 0.359047 0.367258 0.021 Uiso 1 1 calc R . . . .
C43 C -0.0110(2) 0.4375(4) 0.42377(19) 0.0231(10) Uani 1 1 d . . . . .
H43 H -0.040963 0.486938 0.400195 0.028 Uiso 1 1 calc R . . . .
C44 C -0.0202(2) 0.4424(4) 0.47753(19) 0.0226(10) Uani 1 1 d . . . . .
H44 H -0.056596 0.494478 0.490679 0.027 Uiso 1 1 calc R . . . .
C45 C 0.0236(2) 0.3714(4) 0.51201(19) 0.0247(10) Uani 1 1 d . . . . .
H45 H 0.018210 0.376594 0.548935 0.030 Uiso 1 1 calc R . . . .
C46 C 0.0753(2) 0.2930(4) 0.49275(18) 0.0187(9) Uani 1 1 d . . . . .
H46 H 0.104788 0.243382 0.516561 0.022 Uiso 1 1 calc R . . . .
C47 C 0.2014(2) 0.2553(4) 0.37140(16) 0.0143(8) Uani 1 1 d . . . . .
C48 C 0.2452(2) 0.1838(4) 0.34045(17) 0.0198(9) Uani 1 1 d . . . . .
H48 H 0.241286 0.091419 0.339087 0.024 Uiso 1 1 calc R . . . .
C49 C 0.2947(2) 0.2468(5) 0.31147(18) 0.0246(10) Uani 1 1 d . . . . .
H49 H 0.324069 0.197414 0.289913 0.030 Uiso 1 1 calc R . . . .
C50 C 0.3016(2) 0.3814(5) 0.31379(18) 0.0239(10) Uani 1 1 d . . . . .
H50 H 0.335749 0.424343 0.294112 0.029 Uiso 1 1 calc R . . . .
C51 C 0.2588(2) 0.4521(4) 0.34476(17) 0.0243(10) Uani 1 1 d . . . . .
H51 H 0.263477 0.544324 0.346403 0.029 Uiso 1 1 calc R . . . .
C52 C 0.2086(2) 0.3908(4) 0.37375(17) 0.0179(9) Uani 1 1 d . . . . .
H52 H 0.179330 0.440982 0.395096 0.022 Uiso 1 1 calc R . . . .
C53 C 0.3924(2) -0.0525(5) 0.38996(18) 0.0229(10) Uani 1 1 d . . . . .
Cu2 Cu 0.71912(2) 0.45879(5) 0.52983(2) 0.01198(11) Uani 1 1 d . . . . .
S2 S 0.85800(5) 0.64874(10) 0.58307(4) 0.0153(2) Uani 1 1 d . . . . .
P3 P 0.70381(5) 0.47056(10) 0.44175(4) 0.0114(2) Uani 1 1 d . . . . .
P4 P 0.65744(5) 0.35975(10) 0.59163(4) 0.0102(2) Uani 1 1 d . . . . .
O4 O 0.80653(14) 0.5478(3) 0.56996(12) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.90264(16) 0.6818(3) 0.54109(12) 0.0224(7) Uani 1 1 d . . . . .
O6 O 0.83197(15) 0.7575(3) 0.61214(13) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.73861(17) 0.3332(3) 0.41672(13) 0.0131(7) Uani 1 1 d . . . . .
N4 N 0.61702(16) 0.4769(3) 0.62600(12) 0.0100(6) Uani 1 1 d . . . . .
F4 F 0.97376(14) 0.6371(3) 0.64316(11) 0.0366(7) Uani 1 1 d . . . . .
F5 F 0.88444(14) 0.5469(3) 0.67655(10) 0.0304(6) Uani 1 1 d . . . . .
F6 F 0.93676(15) 0.4501(3) 0.61462(11) 0.0338(7) Uani 1 1 d . . . . .
C54 C 0.7487(2) 0.3085(4) 0.36134(15) 0.0132(8) Uani 1 1 d . . . . .
C55 C 0.7909(2) 0.3915(4) 0.33389(17) 0.0175(9) Uani 1 1 d . . . . .
H55 H 0.816181 0.459569 0.351921 0.021 Uiso 1 1 calc R . . . .
C56 C 0.7964(2) 0.3749(5) 0.27955(17) 0.0224(10) Uani 1 1 d . . . . .
H56 H 0.824422 0.433415 0.260706 0.027 Uiso 1 1 calc R . . . .
C57 C 0.7619(2) 0.2758(5) 0.25329(17) 0.0252(10) Uani 1 1 d . . . . .
H57 H 0.765114 0.265505 0.216298 0.030 Uiso 1 1 calc R . . . .
C58 C 0.7220(2) 0.1903(5) 0.28148(18) 0.0248(10) Uani 1 1 d . . . . .
H58 H 0.698728 0.120365 0.263231 0.030 Uiso 1 1 calc R . . . .
C59 C 0.7146(2) 0.2029(4) 0.33591(17) 0.0175(9) Uani 1 1 d . . . . .
C60 C 0.6747(2) 0.1041(4) 0.36319(18) 0.0199(9) Uani 1 1 d . . . . .
H60 H 0.636898 0.063938 0.343312 0.024 Uiso 1 1 calc R . . . .
C61 C 0.6858(2) 0.0644(4) 0.41335(18) 0.0197(9) Uani 1 1 d . . . . .
H61 H 0.654603 -0.000539 0.425029 0.024 Uiso 1 1 calc R . . . .
C62 C 0.7400(2) 0.1088(4) 0.45218(16) 0.0157(8) Uani 1 1 d . . . . .
C63 C 0.7669(2) 0.0204(4) 0.49042(18) 0.0200(9) Uani 1 1 d . . . . .
H63 H 0.748908 -0.065996 0.490746 0.024 Uiso 1 1 calc R . . . .
C64 C 0.8188(2) 0.0560(5) 0.52742(18) 0.0240(10) Uani 1 1 d . . . . .
H64 H 0.836422 -0.005933 0.552689 0.029 Uiso 1 1 calc R . . . .
C65 C 0.8455(2) 0.1821(5) 0.52798(19) 0.0226(10) Uani 1 1 d . . . . .
H65 H 0.880800 0.207155 0.553920 0.027 Uiso 1 1 calc R . . . .
C66 C 0.8202(2) 0.2718(4) 0.49018(16) 0.0160(8) Uani 1 1 d . . . . .
H66 H 0.839197 0.357577 0.489885 0.019 Uiso 1 1 calc R . . . .
C67 C 0.76754(19) 0.2365(4) 0.45301(15) 0.0118(8) Uani 1 1 d . . . . .
C68 C 0.7399(2) 0.6106(4) 0.40881(16) 0.0139(8) Uani 1 1 d . . . . .
C69 C 0.8021(2) 0.6654(4) 0.43068(17) 0.0181(9) Uani 1 1 d . . . . .
H69 H 0.823419 0.630364 0.462319 0.022 Uiso 1 1 calc R . . . .
C70 C 0.8329(2) 0.7709(5) 0.40631(19) 0.0261(10) Uani 1 1 d . . . . .
H70 H 0.875134 0.807628 0.421364 0.031 Uiso 1 1 calc R . . . .
C71 C 0.8022(2) 0.8224(4) 0.3602(2) 0.0274(11) Uani 1 1 d . . . . .
H71 H 0.823411 0.894277 0.343631 0.033 Uiso 1 1 calc R . . . .
C72 C 0.7405(2) 0.7691(5) 0.33826(19) 0.0251(10) Uani 1 1 d . . . . .
H72 H 0.719212 0.804752 0.306740 0.030 Uiso 1 1 calc R . . . .
C73 C 0.7101(2) 0.6641(4) 0.36230(18) 0.0206(9) Uani 1 1 d . . . . .
H73 H 0.668120 0.627497 0.346815 0.025 Uiso 1 1 calc R . . . .
C74 C 0.6116(2) 0.4799(4) 0.41776(15) 0.0139(8) Uani 1 1 d . . . . .
C75 C 0.5751(2) 0.5879(4) 0.43540(18) 0.0216(9) Uani 1 1 d . . . . .
H75 H 0.599170 0.652405 0.456346 0.026 Uiso 1 1 calc R . . . .
C76 C 0.5037(2) 0.6018(5) 0.42253(18) 0.0238(10) Uani 1 1 d . . . . .
H76 H 0.479072 0.675571 0.434669 0.029 Uiso 1 1 calc R . . . .
C77 C 0.4686(2) 0.5083(5) 0.39213(18) 0.0239(10) Uani 1 1 d . . . . .
H77 H 0.419963 0.518203 0.382962 0.029 Uiso 1 1 calc R . . . .
C78 C 0.5043(2) 0.4003(5) 0.37499(18) 0.0227(10) Uani 1 1 d . . . . .
H78 H 0.479894 0.335634 0.354364 0.027 Uiso 1 1 calc R . . . .
C79 C 0.5761(2) 0.3853(4) 0.38775(17) 0.0192(9) Uani 1 1 d . . . . .
H79 H 0.600327 0.310800 0.375928 0.023 Uiso 1 1 calc R . . . .
C80 C 0.5678(2) 0.4506(4) 0.66622(16) 0.0147(8) Uani 1 1 d . . . . .
C81 C 0.5936(2) 0.4316(4) 0.71773(17) 0.0189(9) Uani 1 1 d . . . . .
H81 H 0.642527 0.439256 0.726242 0.023 Uiso 1 1 calc R . . . .
C82 C 0.5486(2) 0.4016(4) 0.75684(17) 0.0219(9) Uani 1 1 d . . . . .
H82 H 0.566217 0.390427 0.792289 0.026 Uiso 1 1 calc R . . . .
C83 C 0.4768(2) 0.3879(5) 0.74372(18) 0.0236(10) Uani 1 1 d . . . . .
H83 H 0.445663 0.364534 0.770119 0.028 Uiso 1 1 calc R . . . .
C84 C 0.4512(2) 0.4082(4) 0.69284(17) 0.0191(9) Uani 1 1 d . . . . .
H84 H 0.402312 0.398771 0.684542 0.023 Uiso 1 1 calc R . . . .
C85 C 0.4956(2) 0.4427(4) 0.65258(16) 0.0150(8) Uani 1 1 d . . . . .
C86 C 0.4643(2) 0.4715(4) 0.60033(16) 0.0162(8) Uani 1 1 d . . . . .
H86 H 0.423207 0.423831 0.589704 0.019 Uiso 1 1 calc R . . . .
C87 C 0.4871(2) 0.5579(4) 0.56552(17) 0.0172(8) Uani 1 1 d . . . . .
H87 H 0.459682 0.566581 0.533311 0.021 Uiso 1 1 calc R . . . .
C88 C 0.5500(2) 0.6406(4) 0.57181(16) 0.0148(8) Uani 1 1 d . . . . .
C89 C 0.5495(2) 0.7634(4) 0.54684(16) 0.0160(8) Uani 1 1 d . . . . .
H89 H 0.508367 0.791441 0.527199 0.019 Uiso 1 1 calc R . . . .
C90 C 0.6078(2) 0.8438(4) 0.55040(16) 0.0162(8) Uani 1 1 d . . . . .
H90 H 0.606419 0.926048 0.533063 0.019 Uiso 1 1 calc R . . . .
C91 C 0.6682(2) 0.8052(4) 0.57912(17) 0.0164(8) Uani 1 1 d . . . . .
H91 H 0.708624 0.859437 0.580676 0.020 Uiso 1 1 calc R . . . .
C92 C 0.6690(2) 0.6855(4) 0.60580(16) 0.0150(8) Uani 1 1 d . . . . .
H92 H 0.709278 0.660396 0.627047 0.018 Uiso 1 1 calc R . . . .
C93 C 0.6108(2) 0.6030(4) 0.60132(15) 0.0118(8) Uani 1 1 d . . . . .
C94 C 0.59048(19) 0.2437(4) 0.56790(17) 0.0142(8) Uani 1 1 d . . . . .
C95 C 0.5796(2) 0.2286(4) 0.51341(16) 0.0151(8) Uani 1 1 d . . . . .
H95 H 0.608893 0.272924 0.490177 0.018 Uiso 1 1 calc R . . . .
C96 C 0.5258(2) 0.1485(4) 0.49325(17) 0.0200(9) Uani 1 1 d . . . . .
H96 H 0.518849 0.137113 0.456186 0.024 Uiso 1 1 calc R . . . .
C97 C 0.4826(2) 0.0855(4) 0.52680(19) 0.0216(10) Uani 1 1 d . . . . .
H97 H 0.445126 0.032730 0.512704 0.026 Uiso 1 1 calc R . . . .
C98 C 0.4934(2) 0.0987(4) 0.58085(19) 0.0199(9) Uani 1 1 d . . . . .
H98 H 0.464028 0.053731 0.603830 0.024 Uiso 1 1 calc R . . . .
C99 C 0.5478(2) 0.1784(4) 0.60167(18) 0.0182(9) Uani 1 1 d . . . . .
H99 H 0.555386 0.187662 0.638790 0.022 Uiso 1 1 calc R . . . .
C100 C 0.7114(2) 0.2675(4) 0.63976(16) 0.0130(8) Uani 1 1 d . . . . .
C101 C 0.7591(2) 0.3344(4) 0.67358(18) 0.0201(9) Uani 1 1 d . . . . .
H101 H 0.758108 0.427099 0.674585 0.024 Uiso 1 1 calc R . . . .
C102 C 0.8077(2) 0.2674(5) 0.70566(19) 0.0261(10) Uani 1 1 d . . . . .
H102 H 0.838969 0.314089 0.729181 0.031 Uiso 1 1 calc R . . . .
C103 C 0.8110(2) 0.1316(5) 0.70367(18) 0.0244(10) Uani 1 1 d . . . . .
H103 H 0.844566 0.085594 0.725578 0.029 Uiso 1 1 calc R . . . .
C104 C 0.7652(2) 0.0649(4) 0.66977(18) 0.0229(10) Uani 1 1 d . . . . .
H104 H 0.767411 -0.027640 0.668157 0.027 Uiso 1 1 calc R . . . .
C105 C 0.7155(2) 0.1320(4) 0.63763(18) 0.0190(9) Uani 1 1 d . . . . .
H105 H 0.684301 0.084838 0.614182 0.023 Uiso 1 1 calc R . . . .
C106 C 0.9165(2) 0.5659(4) 0.63134(17) 0.0202(9) Uani 1 1 d . . . . .
C201 C 0.0729(3) 0.3479(6) 0.7589(2) 0.0456(15) Uani 1 1 d . . . . .
H201 H 0.116544 0.338197 0.742919 0.055 Uiso 1 1 calc R . . . .
C202 C 0.0401(3) 0.2404(5) 0.7793(2) 0.0376(13) Uani 1 1 d . . . . .
H202 H 0.061359 0.156690 0.777574 0.045 Uiso 1 1 calc R . . . .
C203 C -0.0226(3) 0.2538(5) 0.80209(19) 0.0280(11) Uani 1 1 d . . . . .
H203 H -0.045083 0.179830 0.816103 0.034 Uiso 1 1 calc R . . . .
C204 C -0.0529(2) 0.3748(5) 0.80461(19) 0.0266(10) Uani 1 1 d . . . . .
H204 H -0.096639 0.384383 0.820414 0.032 Uiso 1 1 calc R . . . .
C205 C -0.0204(3) 0.4833(5) 0.7843(2) 0.0287(11) Uani 1 1 d . . . . .
H205 H -0.041693 0.566861 0.786214 0.034 Uiso 1 1 calc R . . . .
C206 C 0.0421(3) 0.4695(5) 0.7616(2) 0.0376(13) Uani 1 1 d . . . . .
H206 H 0.064593 0.543580 0.747705 0.045 Uiso 1 1 calc R . . . .
C301 C 0.4923(3) 0.2063(5) 0.2454(2) 0.0414(14) Uani 1 1 d . . . . .
H301 H 0.468063 0.285833 0.250646 0.050 Uiso 1 1 calc R . . . .
C302 C 0.5316(4) 0.1913(6) 0.2024(2) 0.0473(16) Uani 1 1 d . . . . .
H302 H 0.534304 0.260467 0.177688 0.057 Uiso 1 1 calc R . . . .
C303 C 0.5670(3) 0.0773(6) 0.1949(2) 0.0460(16) Uani 1 1 d . . . . .
H303 H 0.594562 0.067904 0.165030 0.055 Uiso 1 1 calc R . . . .
C304 C 0.5629(3) -0.0249(5) 0.2306(2) 0.0337(12) Uani 1 1 d . . . . .
H304 H 0.587710 -0.103842 0.225356 0.040 Uiso 1 1 calc R . . . .
C305 C 0.5227(3) -0.0112(5) 0.27342(19) 0.0299(11) Uani 1 1 d . . . . .
H305 H 0.518908 -0.081267 0.297604 0.036 Uiso 1 1 calc R . . . .
C306 C 0.4878(3) 0.1050(5) 0.2814(2) 0.0372(13) Uani 1 1 d . . . . .
H306 H 0.460792 0.115451 0.311453 0.045 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 P1 2.2401(11) . ?
Cu1 P2 2.2427(11) . ?
Cu1 O1 2.100(3) . ?
S1 O1 1.450(3) . ?
S1 O2 1.437(3) . ?
S1 O3 1.434(3) . ?
S1 C53 1.822(5) . ?
P1 N1 1.694(3) . ?
P1 C15 1.824(4) . ?
P1 C21 1.829(4) . ?
P2 N2 1.692(3) . ?
P2 C41 1.818(4) . ?
P2 C47 1.824(4) . ?
N1 C1 1.454(5) . ?
N1 C14 1.431(5) . ?
N2 C27 1.437(5) . ?
N2 C40 1.448(5) . ?
F1 C53 1.320(5) . ?
F2 C53 1.332(6) . ?
F3 C53 1.343(5) . ?
C1 C2 1.400(6) . ?
C1 C6 1.398(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(6) . ?
C6 C7 1.466(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.336(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.462(6) . ?
C9 C10 1.411(6) . ?
C9 C14 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(6) . ?
C15 C16 1.399(6) . ?
C15 C20 1.395(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(6) . ?
C21 C26 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 C32 1.409(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(6) . ?
C32 C33 1.462(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.332(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.459(6) . ?
C35 C36 1.408(6) . ?
C35 C40 1.402(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(6) . ?
C41 C42 1.394(6) . ?
C41 C46 1.395(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(6) . ?
C47 C52 1.396(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.371(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(6) . ?
C52 H52 0.9500 . ?
Cu2 P3 2.2415(11) . ?
Cu2 P4 2.2531(11) . ?
Cu2 O4 2.112(3) . ?
S2 O4 1.452(3) . ?
S2 O5 1.441(3) . ?
S2 O6 1.440(3) . ?
S2 C106 1.821(5) . ?
P3 N3 1.694(3) . ?
P3 C68 1.814(4) . ?
P3 C74 1.831(4) . ?
P4 N4 1.694(3) . ?
P4 C94 1.823(4) . ?
P4 C100 1.818(4) . ?
N3 C54 1.451(5) . ?
N3 C67 1.441(5) . ?
N4 C80 1.450(5) . ?
N4 C93 1.438(5) . ?
F4 C106 1.333(5) . ?
F5 C106 1.344(5) . ?
F6 C106 1.324(5) . ?
C54 C55 1.385(6) . ?
C54 C59 1.401(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.399(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.402(6) . ?
C59 C60 1.464(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.342(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.462(6) . ?
C62 C63 1.404(6) . ?
C62 C67 1.409(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.375(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(6) . ?
C68 C69 1.400(6) . ?
C68 C73 1.393(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.391(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.380(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(6) . ?
C74 C79 1.386(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.379(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.397(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(6) . ?
C80 C85 1.404(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.398(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.371(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.407(6) . ?
C85 C86 1.454(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.339(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.470(6) . ?
C88 C89 1.408(6) . ?
C88 C93 1.399(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.383(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.386(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.400(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(6) . ?
C94 C95 1.396(6) . ?
C94 C99 1.386(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.388(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.378(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.382(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.400(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.395(6) . ?
C100 C105 1.392(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.373(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.397(6) . ?
C105 H105 0.9500 . ?
C201 H201 0.9500 . ?
C201 C202 1.383(8) . ?
C201 C206 1.380(8) . ?
C202 H202 0.9500 . ?
C202 C203 1.363(7) . ?
C203 H203 0.9500 . ?
C203 C204 1.371(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.385(7) . ?
C205 H205 0.9500 . ?
C205 C206 1.360(7) . ?
C206 H206 0.9500 . ?
C301 H301 0.9500 . ?
C301 C302 1.365(8) . ?
C301 C306 1.387(7) . ?
C302 H302 0.9500 . ?
C302 C303 1.369(9) . ?
C303 H303 0.9500 . ?
C303 C304 1.390(8) . ?
C304 H304 0.9500 . ?
C304 C305 1.371(7) . ?
C305 H305 0.9500 . ?
C305 C306 1.384(7) . ?
C306 H306 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 134.18(4) . . ?
O1 Cu1 P1 116.85(9) . . ?
O1 Cu1 P2 108.95(9) . . ?
O1 S1 C53 101.4(2) . . ?
O2 S1 O1 115.20(18) . . ?
O2 S1 C53 103.7(2) . . ?
O3 S1 O1 114.46(18) . . ?
O3 S1 O2 115.72(19) . . ?
O3 S1 C53 103.72(19) . . ?
N1 P1 Cu1 106.41(12) . . ?
N1 P1 C15 107.49(17) . . ?
N1 P1 C21 108.69(18) . . ?
C15 P1 Cu1 118.05(13) . . ?
C15 P1 C21 101.13(19) . . ?
C21 P1 Cu1 114.66(13) . . ?
N2 P2 Cu1 108.61(12) . . ?
N2 P2 C41 107.02(17) . . ?
N2 P2 C47 105.83(17) . . ?
C41 P2 Cu1 115.13(14) . . ?
C41 P2 C47 105.49(18) . . ?
C47 P2 Cu1 114.16(13) . . ?
S1 O1 Cu1 166.7(2) . . ?
C1 N1 P1 125.3(3) . . ?
C14 N1 P1 119.7(3) . . ?
C14 N1 C1 114.7(3) . . ?
C27 N2 P2 124.3(3) . . ?
C27 N2 C40 116.3(3) . . ?
C40 N2 P2 115.1(3) . . ?
C2 C1 N1 120.0(3) . . ?
C6 C1 N1 119.7(4) . . ?
C6 C1 C2 120.3(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.7(4) . . ?
C1 C6 C7 123.2(4) . . ?
C5 C6 C7 119.1(4) . . ?
C6 C7 H7 116.6 . . ?
C8 C7 C6 126.9(4) . . ?
C8 C7 H7 116.6 . . ?
C7 C8 H8 116.7 . . ?
C7 C8 C9 126.6(4) . . ?
C9 C8 H8 116.7 . . ?
C10 C9 C8 118.7(4) . . ?
C14 C9 C8 123.4(4) . . ?
C14 C9 C10 117.8(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 N1 120.3(3) . . ?
C9 C14 C13 120.4(4) . . ?
C13 C14 N1 119.3(4) . . ?
C16 C15 P1 123.5(3) . . ?
C20 C15 P1 117.2(3) . . ?
C20 C15 C16 119.2(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P1 115.7(3) . . ?
C26 C21 P1 125.3(3) . . ?
C26 C21 C22 119.0(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 N2 118.4(4) . . ?
C28 C27 C32 121.0(4) . . ?
C32 C27 N2 120.6(4) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C33 122.8(4) . . ?
C31 C32 C27 117.7(4) . . ?
C31 C32 C33 119.5(4) . . ?
C32 C33 H33 116.1 . . ?
C34 C33 C32 127.8(4) . . ?
C34 C33 H33 116.1 . . ?
C33 C34 H34 116.3 . . ?
C33 C34 C35 127.3(4) . . ?
C35 C34 H34 116.3 . . ?
C36 C35 C34 120.3(4) . . ?
C40 C35 C34 122.4(4) . . ?
C40 C35 C36 117.3(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 N2 120.7(4) . . ?
C39 C40 N2 118.5(3) . . ?
C39 C40 C35 120.7(4) . . ?
C42 C41 P2 123.1(3) . . ?
C42 C41 C46 119.4(4) . . ?
C46 C41 P2 117.3(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C48 C47 P2 118.3(3) . . ?
C48 C47 C52 119.2(4) . . ?
C52 C47 P2 121.5(3) . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.7(4) . . ?
C51 C52 H52 120.1 . . ?
F1 C53 S1 111.8(3) . . ?
F1 C53 F2 107.8(4) . . ?
F1 C53 F3 107.4(4) . . ?
F2 C53 S1 112.3(3) . . ?
F2 C53 F3 106.7(4) . . ?
F3 C53 S1 110.5(3) . . ?
P3 Cu2 P4 132.39(4) . . ?
O4 Cu2 P3 120.89(9) . . ?
O4 Cu2 P4 106.70(9) . . ?
O4 S2 C106 101.78(19) . . ?
O5 S2 O4 114.71(18) . . ?
O5 S2 C106 103.98(19) . . ?
O6 S2 O4 114.87(18) . . ?
O6 S2 O5 115.57(19) . . ?
O6 S2 C106 103.40(19) . . ?
N3 P3 Cu2 107.28(12) . . ?
N3 P3 C68 108.51(17) . . ?
N3 P3 C74 107.92(18) . . ?
C68 P3 Cu2 118.05(13) . . ?
C68 P3 C74 100.77(18) . . ?
C74 P3 Cu2 113.83(13) . . ?
N4 P4 Cu2 108.04(12) . . ?
N4 P4 C94 107.55(17) . . ?
N4 P4 C100 106.20(17) . . ?
C94 P4 Cu2 116.55(14) . . ?
C100 P4 Cu2 113.78(12) . . ?
C100 P4 C94 104.10(19) . . ?
S2 O4 Cu2 157.5(2) . . ?
C54 N3 P3 125.7(3) . . ?
C67 N3 P3 118.4(3) . . ?
C67 N3 C54 115.7(3) . . ?
C80 N4 P4 124.2(3) . . ?
C93 N4 P4 116.2(2) . . ?
C93 N4 C80 115.7(3) . . ?
C55 C54 N3 119.5(4) . . ?
C55 C54 C59 120.7(4) . . ?
C59 C54 N3 119.8(4) . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.9(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(4) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.6 . . ?
C56 C57 C58 118.8(4) . . ?
C58 C57 H57 120.6 . . ?
C57 C58 H58 118.7 . . ?
C57 C58 C59 122.6(4) . . ?
C59 C58 H58 118.7 . . ?
C54 C59 C58 117.1(4) . . ?
C54 C59 C60 123.8(4) . . ?
C58 C59 C60 119.1(4) . . ?
C59 C60 H60 116.6 . . ?
C61 C60 C59 126.8(4) . . ?
C61 C60 H60 116.6 . . ?
C60 C61 H61 116.1 . . ?
C60 C61 C62 127.9(4) . . ?
C62 C61 H61 116.1 . . ?
C63 C62 C61 118.9(4) . . ?
C63 C62 C67 117.8(4) . . ?
C67 C62 C61 123.3(4) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.6(4) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(4) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(4) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 N3 119.9(3) . . ?
C66 C67 N3 119.5(4) . . ?
C66 C67 C62 120.5(4) . . ?
C69 C68 P3 118.0(3) . . ?
C73 C68 P3 123.7(3) . . ?
C73 C68 C69 118.3(4) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(4) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 H72 120.1 . . ?
C68 C73 H73 119.3 . . ?
C72 C73 C68 121.3(4) . . ?
C72 C73 H73 119.3 . . ?
C75 C74 P3 115.0(3) . . ?
C79 C74 P3 125.3(3) . . ?
C79 C74 C75 119.5(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(4) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 119.9(4) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(4) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.7 . . ?
C77 C78 C79 120.5(4) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 C78 119.6(4) . . ?
C74 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C81 C80 N4 118.7(3) . . ?
C81 C80 C85 121.2(4) . . ?
C85 C80 N4 120.1(4) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(4) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(4) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.1(4) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.2 . . ?
C83 C84 C85 121.7(4) . . ?
C85 C84 H84 119.2 . . ?
C80 C85 C84 117.2(4) . . ?
C80 C85 C86 124.1(4) . . ?
C84 C85 C86 118.7(4) . . ?
C85 C86 H86 116.4 . . ?
C87 C86 C85 127.2(4) . . ?
C87 C86 H86 116.4 . . ?
C86 C87 H87 116.5 . . ?
C86 C87 C88 127.0(4) . . ?
C88 C87 H87 116.5 . . ?
C89 C88 C87 118.7(4) . . ?
C93 C88 C87 123.2(4) . . ?
C93 C88 C89 118.1(4) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.1(4) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 H90 119.8 . . ?
C89 C90 C91 120.4(4) . . ?
C91 C90 H90 119.8 . . ?
C90 C91 H91 120.3 . . ?
C90 C91 C92 119.4(4) . . ?
C92 C91 H91 120.3 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.3(4) . . ?
C93 C92 H92 119.9 . . ?
C88 C93 N4 121.7(3) . . ?
C92 C93 N4 117.6(3) . . ?
C92 C93 C88 120.6(4) . . ?
C95 C94 P4 117.6(3) . . ?
C99 C94 P4 122.4(3) . . ?
C99 C94 C95 119.9(4) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.8(4) . . ?
C96 C95 H95 120.1 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.3(4) . . ?
C97 C96 H96 119.9 . . ?
C96 C97 H97 119.8 . . ?
C96 C97 C98 120.4(4) . . ?
C98 C97 H97 119.8 . . ?
C97 C98 H98 120.1 . . ?
C97 C98 C99 119.9(4) . . ?
C99 C98 H98 120.1 . . ?
C94 C99 C98 119.7(4) . . ?
C94 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C101 C100 P4 118.9(3) . . ?
C105 C100 P4 121.5(3) . . ?
C105 C100 C101 118.5(4) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.8(4) . . ?
C102 C101 H101 119.6 . . ?
C101 C102 H102 119.8 . . ?
C101 C102 C103 120.3(4) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 120.3 . . ?
C104 C103 C102 119.4(4) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 H104 119.7 . . ?
C103 C104 C105 120.6(4) . . ?
C105 C104 H104 119.7 . . ?
C100 C105 C104 120.4(4) . . ?
C100 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
F4 C106 S2 111.1(3) . . ?
F4 C106 F5 107.1(3) . . ?
F5 C106 S2 110.5(3) . . ?
F6 C106 S2 112.3(3) . . ?
F6 C106 F4 108.2(3) . . ?
F6 C106 F5 107.4(4) . . ?
C202 C201 H201 120.1 . . ?
C206 C201 H201 120.1 . . ?
C206 C201 C202 119.7(5) . . ?
C201 C202 H202 119.9 . . ?
C203 C202 C201 120.3(5) . . ?
C203 C202 H202 119.9 . . ?
C202 C203 H203 120.2 . . ?
C202 C203 C204 119.6(5) . . ?
C204 C203 H203 120.2 . . ?
C203 C204 H204 119.7 . . ?
C203 C204 C205 120.6(4) . . ?
C205 C204 H204 119.7 . . ?
C204 C205 H205 120.2 . . ?
C206 C205 C204 119.7(5) . . ?
C206 C205 H205 120.2 . . ?
C201 C206 H206 119.9 . . ?
C205 C206 C201 120.1(5) . . ?
C205 C206 H206 119.9 . . ?
C302 C301 H301 120.0 . . ?
C302 C301 C306 119.9(5) . . ?
C306 C301 H301 120.0 . . ?
C301 C302 H302 119.8 . . ?
C301 C302 C303 120.3(5) . . ?
C303 C302 H302 119.8 . . ?
C302 C303 H303 119.8 . . ?
C302 C303 C304 120.3(5) . . ?
C304 C303 H303 119.8 . . ?
C303 C304 H304 120.2 . . ?
C305 C304 C303 119.6(5) . . ?
C305 C304 H304 120.2 . . ?
C304 C305 H305 120.0 . . ?
C304 C305 C306 119.9(5) . . ?
C306 C305 H305 120.0 . . ?
C301 C306 H306 120.0 . . ?
C305 C306 C301 119.9(5) . . ?
C305 C306 H306 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 -168.8(3) . . . . ?
Cu1 P1 N1 C14 4.3(3) . . . . ?
Cu1 P1 C15 C16 -145.7(3) . . . . ?
Cu1 P1 C15 C20 37.4(4) . . . . ?
Cu1 P1 C21 C22 58.3(4) . . . . ?
Cu1 P1 C21 C26 -119.0(3) . . . . ?
Cu1 P2 N2 C27 171.3(3) . . . . ?
Cu1 P2 N2 C40 15.7(3) . . . . ?
Cu1 P2 C41 C42 -180.0(3) . . . . ?
Cu1 P2 C41 C46 -5.7(4) . . . . ?
Cu1 P2 C47 C48 64.9(4) . . . . ?
Cu1 P2 C47 C52 -103.9(3) . . . . ?
P1 N1 C1 C2 62.1(5) . . . . ?
P1 N1 C1 C6 -119.7(4) . . . . ?
P1 N1 C14 C9 119.8(4) . . . . ?
P1 N1 C14 C13 -58.4(4) . . . . ?
P1 C15 C16 C17 -177.4(3) . . . . ?
P1 C15 C20 C19 176.9(4) . . . . ?
P1 C21 C22 C23 -178.8(4) . . . . ?
P1 C21 C26 C25 178.6(3) . . . . ?
P2 N2 C27 C28 86.4(4) . . . . ?
P2 N2 C27 C32 -92.7(4) . . . . ?
P2 N2 C40 C35 91.8(4) . . . . ?
P2 N2 C40 C39 -84.9(4) . . . . ?
P2 C41 C42 C43 172.0(3) . . . . ?
P2 C41 C46 C45 -173.5(3) . . . . ?
P2 C47 C48 C49 -170.2(3) . . . . ?
P2 C47 C52 C51 169.5(3) . . . . ?
O1 S1 C53 F1 166.6(4) . . . . ?
O1 S1 C53 F2 45.2(3) . . . . ?
O1 S1 C53 F3 -73.8(3) . . . . ?
O2 S1 O1 Cu1 87.3(9) . . . . ?
O2 S1 C53 F1 -73.6(4) . . . . ?
O2 S1 C53 F2 165.0(3) . . . . ?
O2 S1 C53 F3 46.0(3) . . . . ?
O3 S1 O1 Cu1 -50.5(9) . . . . ?
O3 S1 C53 F1 47.7(4) . . . . ?
O3 S1 C53 F2 -73.7(3) . . . . ?
O3 S1 C53 F3 167.3(3) . . . . ?
N1 P1 C15 C16 94.1(4) . . . . ?
N1 P1 C15 C20 -82.8(3) . . . . ?
N1 P1 C21 C22 177.2(3) . . . . ?
N1 P1 C21 C26 0.0(4) . . . . ?
N1 C1 C2 C3 -176.7(4) . . . . ?
N1 C1 C6 C5 176.2(4) . . . . ?
N1 C1 C6 C7 -4.8(6) . . . . ?
N2 P2 C41 C42 -59.2(4) . . . . ?
N2 P2 C41 C46 115.1(3) . . . . ?
N2 P2 C47 C48 -54.5(4) . . . . ?
N2 P2 C47 C52 136.7(3) . . . . ?
N2 C27 C28 C29 -179.1(4) . . . . ?
N2 C27 C32 C31 178.1(4) . . . . ?
N2 C27 C32 C33 -1.6(6) . . . . ?
C1 N1 C14 C9 -66.4(5) . . . . ?
C1 N1 C14 C13 115.4(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C6 C7 C8 -32.5(7) . . . . ?
C2 C1 C6 C5 -5.5(6) . . . . ?
C2 C1 C6 C7 173.4(4) . . . . ?
C2 C3 C4 C5 -3.5(6) . . . . ?
C3 C4 C5 C6 3.0(7) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C5 C6 C7 C8 146.5(4) . . . . ?
C6 C1 C2 C3 5.1(6) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C7 C8 C9 C10 -145.6(4) . . . . ?
C7 C8 C9 C14 32.6(7) . . . . ?
C8 C9 C10 C11 178.2(4) . . . . ?
C8 C9 C14 N1 3.9(6) . . . . ?
C8 C9 C14 C13 -178.0(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C9 C14 N1 -178.0(3) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 N1 177.7(4) . . . . ?
C12 C13 C14 C9 -0.4(6) . . . . ?
C14 N1 C1 C2 -111.3(4) . . . . ?
C14 N1 C1 C6 66.9(5) . . . . ?
C14 C9 C10 C11 -0.1(6) . . . . ?
C15 P1 N1 C1 -41.5(3) . . . . ?
C15 P1 N1 C14 131.6(3) . . . . ?
C15 P1 C21 C22 -69.8(3) . . . . ?
C15 P1 C21 C26 112.9(4) . . . . ?
C15 C16 C17 C18 1.4(7) . . . . ?
C16 C15 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 C19 -1.6(8) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 C15 0.0(7) . . . . ?
C20 C15 C16 C17 -0.5(6) . . . . ?
C21 P1 N1 C1 67.2(3) . . . . ?
C21 P1 N1 C14 -119.7(3) . . . . ?
C21 P1 C15 C16 -19.7(4) . . . . ?
C21 P1 C15 C20 163.3(3) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C21 C26 C25 1.4(6) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C26 C21 C22 C23 -1.4(6) . . . . ?
C27 N2 C40 C35 -65.8(5) . . . . ?
C27 N2 C40 C39 117.5(4) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C27 C32 C33 C34 -31.5(7) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
C28 C27 C32 C33 179.3(4) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 -1.6(7) . . . . ?
C30 C31 C32 C27 1.8(6) . . . . ?
C30 C31 C32 C33 -178.5(4) . . . . ?
C31 C32 C33 C34 148.8(4) . . . . ?
C32 C27 C28 C29 0.0(6) . . . . ?
C32 C33 C34 C35 -2.9(7) . . . . ?
C33 C34 C35 C36 -147.9(4) . . . . ?
C33 C34 C35 C40 33.1(7) . . . . ?
C34 C35 C36 C37 -179.2(4) . . . . ?
C34 C35 C40 N2 5.3(6) . . . . ?
C34 C35 C40 C39 -178.1(4) . . . . ?
C35 C36 C37 C38 -1.7(7) . . . . ?
C36 C35 C40 N2 -173.8(4) . . . . ?
C36 C35 C40 C39 2.9(6) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 2.0(6) . . . . ?
C38 C39 C40 N2 172.9(4) . . . . ?
C38 C39 C40 C35 -3.9(6) . . . . ?
C40 N2 C27 C28 -118.3(4) . . . . ?
C40 N2 C27 C32 62.6(5) . . . . ?
C40 C35 C36 C37 -0.1(6) . . . . ?
C41 P2 N2 C27 46.5(4) . . . . ?
C41 P2 N2 C40 -109.1(3) . . . . ?
C41 P2 C47 C48 -167.7(3) . . . . ?
C41 P2 C47 C52 23.4(4) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C42 C41 C46 C45 1.0(6) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C46 -1.7(7) . . . . ?
C44 C45 C46 C41 1.0(7) . . . . ?
C46 C41 C42 C43 -2.2(6) . . . . ?
C47 P2 N2 C27 -65.7(3) . . . . ?
C47 P2 N2 C40 138.7(3) . . . . ?
C47 P2 C41 C42 53.2(4) . . . . ?
C47 P2 C41 C46 -132.5(3) . . . . ?
C47 C48 C49 C50 1.0(7) . . . . ?
C48 C47 C52 C51 0.7(6) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C50 C51 C52 C47 -0.1(7) . . . . ?
C52 C47 C48 C49 -1.2(6) . . . . ?
C53 S1 O1 Cu1 -161.5(9) . . . . ?
Cu2 P3 N3 C54 -171.1(3) . . . . ?
Cu2 P3 N3 C67 2.2(3) . . . . ?
Cu2 P3 C68 C69 32.8(4) . . . . ?
Cu2 P3 C68 C73 -149.0(3) . . . . ?
Cu2 P3 C74 C75 60.5(3) . . . . ?
Cu2 P3 C74 C79 -114.5(3) . . . . ?
Cu2 P4 N4 C80 174.6(3) . . . . ?
Cu2 P4 N4 C93 18.2(3) . . . . ?
Cu2 P4 C94 C95 -3.0(4) . . . . ?
Cu2 P4 C94 C99 -178.5(3) . . . . ?
Cu2 P4 C100 C101 65.2(3) . . . . ?
Cu2 P4 C100 C105 -103.2(3) . . . . ?
P3 N3 C54 C55 59.6(5) . . . . ?
P3 N3 C54 C59 -119.0(4) . . . . ?
P3 N3 C67 C62 120.4(3) . . . . ?
P3 N3 C67 C66 -56.6(4) . . . . ?
P3 C68 C69 C70 178.5(3) . . . . ?
P3 C68 C73 C72 -178.7(3) . . . . ?
P3 C74 C75 C76 -176.1(4) . . . . ?
P3 C74 C79 C78 175.6(3) . . . . ?
P4 N4 C80 C81 87.5(4) . . . . ?
P4 N4 C80 C85 -91.5(4) . . . . ?
P4 N4 C93 C88 95.6(4) . . . . ?
P4 N4 C93 C92 -81.6(4) . . . . ?
P4 C94 C95 C96 -175.4(3) . . . . ?
P4 C94 C99 C98 174.7(3) . . . . ?
P4 C100 C101 C102 -171.1(4) . . . . ?
P4 C100 C105 C104 170.1(3) . . . . ?
O4 S2 C106 F4 171.3(3) . . . . ?
O4 S2 C106 F5 -70.0(3) . . . . ?
O4 S2 C106 F6 49.9(3) . . . . ?
O5 S2 O4 Cu2 -63.0(6) . . . . ?
O5 S2 C106 F4 51.8(3) . . . . ?
O5 S2 C106 F5 170.5(3) . . . . ?
O5 S2 C106 F6 -69.6(3) . . . . ?
O6 S2 O4 Cu2 74.5(5) . . . . ?
O6 S2 C106 F4 -69.3(3) . . . . ?
O6 S2 C106 F5 49.4(3) . . . . ?
O6 S2 C106 F6 169.3(3) . . . . ?
N3 P3 C68 C69 -89.4(3) . . . . ?
N3 P3 C68 C73 88.7(4) . . . . ?
N3 P3 C74 C75 179.4(3) . . . . ?
N3 P3 C74 C79 4.5(4) . . . . ?
N3 C54 C55 C56 -174.7(4) . . . . ?
N3 C54 C59 C58 175.1(4) . . . . ?
N3 C54 C59 C60 -7.4(6) . . . . ?
N4 P4 C94 C95 118.4(3) . . . . ?
N4 P4 C94 C99 -57.1(4) . . . . ?
N4 P4 C100 C101 -53.5(3) . . . . ?
N4 P4 C100 C105 138.0(3) . . . . ?
N4 C80 C81 C82 -177.7(4) . . . . ?
N4 C80 C85 C84 175.8(4) . . . . ?
N4 C80 C85 C86 -6.1(6) . . . . ?
C54 N3 C67 C62 -65.6(4) . . . . ?
C54 N3 C67 C66 117.3(4) . . . . ?
C54 C55 C56 C57 -1.6(6) . . . . ?
C54 C59 C60 C61 -29.1(7) . . . . ?
C55 C54 C59 C58 -3.6(6) . . . . ?
C55 C54 C59 C60 174.0(4) . . . . ?
C55 C56 C57 C58 -0.9(7) . . . . ?
C56 C57 C58 C59 1.2(7) . . . . ?
C57 C58 C59 C54 1.0(6) . . . . ?
C57 C58 C59 C60 -176.6(4) . . . . ?
C58 C59 C60 C61 148.4(5) . . . . ?
C59 C54 C55 C56 3.9(6) . . . . ?
C59 C60 C61 C62 -0.5(7) . . . . ?
C60 C61 C62 C63 -148.2(4) . . . . ?
C60 C61 C62 C67 31.1(7) . . . . ?
C61 C62 C63 C64 178.9(4) . . . . ?
C61 C62 C67 N3 4.5(6) . . . . ?
C61 C62 C67 C66 -178.5(4) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C62 C67 N3 -176.1(3) . . . . ?
C63 C62 C67 C66 0.9(6) . . . . ?
C63 C64 C65 C66 -1.1(7) . . . . ?
C64 C65 C66 C67 1.5(6) . . . . ?
C65 C66 C67 N3 175.6(4) . . . . ?
C65 C66 C67 C62 -1.5(6) . . . . ?
C67 N3 C54 C55 -113.8(4) . . . . ?
C67 N3 C54 C59 67.5(5) . . . . ?
C67 C62 C63 C64 -0.4(6) . . . . ?
C68 P3 N3 C54 -42.5(4) . . . . ?
C68 P3 N3 C67 130.8(3) . . . . ?
C68 P3 C74 C75 -66.9(3) . . . . ?
C68 P3 C74 C79 118.1(4) . . . . ?
C68 C69 C70 C71 0.0(7) . . . . ?
C69 C68 C73 C72 -0.5(6) . . . . ?
C69 C70 C71 C72 0.1(7) . . . . ?
C70 C71 C72 C73 -0.4(7) . . . . ?
C71 C72 C73 C68 0.6(7) . . . . ?
C73 C68 C69 C70 0.2(6) . . . . ?
C74 P3 N3 C54 65.9(3) . . . . ?
C74 P3 N3 C67 -120.8(3) . . . . ?
C74 P3 C68 C69 157.4(3) . . . . ?
C74 P3 C68 C73 -24.5(4) . . . . ?
C74 C75 C76 C77 0.0(7) . . . . ?
C75 C74 C79 C78 0.8(6) . . . . ?
C75 C76 C77 C78 0.7(7) . . . . ?
C76 C77 C78 C79 -0.7(7) . . . . ?
C77 C78 C79 C74 -0.1(7) . . . . ?
C79 C74 C75 C76 -0.8(6) . . . . ?
C80 N4 C93 C88 -62.8(5) . . . . ?
C80 N4 C93 C92 119.9(4) . . . . ?
C80 C81 C82 C83 1.3(7) . . . . ?
C80 C85 C86 C87 -31.3(7) . . . . ?
C81 C80 C85 C84 -3.1(6) . . . . ?
C81 C80 C85 C86 174.9(4) . . . . ?
C81 C82 C83 C84 -2.1(7) . . . . ?
C82 C83 C84 C85 0.2(7) . . . . ?
C83 C84 C85 C80 2.4(6) . . . . ?
C83 C84 C85 C86 -175.8(4) . . . . ?
C84 C85 C86 C87 146.7(4) . . . . ?
C85 C80 C81 C82 1.3(6) . . . . ?
C85 C86 C87 C88 1.7(7) . . . . ?
C86 C87 C88 C89 -149.4(4) . . . . ?
C86 C87 C88 C93 30.9(6) . . . . ?
C87 C88 C89 C90 -178.5(4) . . . . ?
C87 C88 C93 N4 2.7(6) . . . . ?
C87 C88 C93 C92 179.9(4) . . . . ?
C88 C89 C90 C91 -0.4(6) . . . . ?
C89 C88 C93 N4 -177.0(3) . . . . ?
C89 C88 C93 C92 0.2(6) . . . . ?
C89 C90 C91 C92 -1.9(6) . . . . ?
C90 C91 C92 C93 3.3(6) . . . . ?
C91 C92 C93 N4 174.9(3) . . . . ?
C91 C92 C93 C88 -2.4(6) . . . . ?
C93 N4 C80 C81 -115.9(4) . . . . ?
C93 N4 C80 C85 65.1(5) . . . . ?
C93 C88 C89 C90 1.2(6) . . . . ?
C94 P4 N4 C80 48.0(3) . . . . ?
C94 P4 N4 C93 -108.4(3) . . . . ?
C94 P4 C100 C101 -166.8(3) . . . . ?
C94 P4 C100 C105 24.7(4) . . . . ?
C94 C95 C96 C97 1.0(6) . . . . ?
C95 C94 C99 C98 -0.7(6) . . . . ?
C95 C96 C97 C98 -1.7(6) . . . . ?
C96 C97 C98 C99 1.2(6) . . . . ?
C97 C98 C99 C94 0.0(6) . . . . ?
C99 C94 C95 C96 0.2(6) . . . . ?
C100 P4 N4 C80 -63.0(3) . . . . ?
C100 P4 N4 C93 140.6(3) . . . . ?
C100 P4 C94 C95 -129.2(3) . . . . ?
C100 P4 C94 C99 55.3(4) . . . . ?
C100 C101 C102 C103 1.7(7) . . . . ?
C101 C100 C105 C104 1.6(6) . . . . ?
C101 C102 C103 C104 -0.4(7) . . . . ?
C102 C103 C104 C105 -0.3(7) . . . . ?
C103 C104 C105 C100 -0.3(7) . . . . ?
C105 C100 C101 C102 -2.2(6) . . . . ?
C106 S2 O4 Cu2 -174.5(5) . . . . ?
C201 C202 C203 C204 -0.1(8) . . . . ?
C202 C201 C206 C205 -0.2(9) . . . . ?
C202 C203 C204 C205 -0.1(7) . . . . ?
C203 C204 C205 C206 0.1(7) . . . . ?
C204 C205 C206 C201 0.1(8) . . . . ?
C206 C201 C202 C203 0.2(9) . . . . ?
C301 C302 C303 C304 0.6(9) . . . . ?
C302 C301 C306 C305 -0.5(9) . . . . ?
C302 C303 C304 C305 0.3(8) . . . . ?
C303 C304 C305 C306 -1.3(8) . . . . ?
C304 C305 C306 C301 1.4(8) . . . . ?
C306 C301 C302 C303 -0.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT987_rd1729              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The refined Flack parameter is 0.025(2) which
confidently confirms that the correct enantiomer and absolute structure
was refined.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rd1916
_database_code_depnum_ccdc_archive 'CCDC 2214866'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-09-13
_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         'C56 H48 Cu N2 P2, C32 H12 B F24'
_chemical_formula_sum            'C88 H60 B Cu F24 N2 P2'
_chemical_formula_weight         1737.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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/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                   19.8620(12)
_cell_length_b                   19.0191(11)
_cell_length_c                   20.6755(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.469(2)
_cell_angle_gamma                90
_cell_volume                     7774.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.9677.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            273732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.060
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15399
_reflns_number_total             20072
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         20072
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+6.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C44A \\sim C45A
\\sim C46A \\sim C47A \\sim C48A \\sim C49A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F19A)
\\sim Ueq, Uanis(F20A) \\sim Ueq, Uanis(F21A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
3. Others
 Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=1-FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C43(H43A,H43B), C43(H43C,H43D), C50(H50A,H50B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C49A(H49A), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
 C60(H60), C62(H62), C66(H66), C68(H68), C70(H70), C74(H74), C76(H76), C78(H78),
  C82(H82), C84(H84), C86(H86)
4.c Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44A(C45A,C46A,C47A,C48A,C49A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.70044(2) 0.05609(2) 0.72319(2) 0.01728(5) Uani 1 1 d . . . . .
P1 P 0.70090(2) 0.12226(2) 0.81114(2) 0.01427(8) Uani 1 1 d . . . . .
P2 P 0.71594(2) -0.02975(2) 0.65438(2) 0.01592(9) Uani 1 1 d . . . . .
N1 N 0.67096(7) 0.20247(7) 0.78973(6) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.65277(7) -0.04704(8) 0.59613(7) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.67212(9) 0.22218(9) 0.72255(8) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.73459(10) 0.23031(9) 0.69811(9) 0.0226(4) Uani 1 1 d . . . . .
H2 H 0.774905 0.228016 0.726714 0.027 Uiso 1 1 calc R . . . .
C3 C 0.73839(11) 0.24178(10) 0.63205(9) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.781129 0.246646 0.615446 0.032 Uiso 1 1 calc R . . . .
C4 C 0.67937(11) 0.24604(10) 0.59066(9) 0.0300(4) Uani 1 1 d . . . . .
H4 H 0.681543 0.253481 0.545476 0.036 Uiso 1 1 calc R . . . .
C5 C 0.61755(11) 0.23947(10) 0.61515(9) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.577466 0.243234 0.586376 0.032 Uiso 1 1 calc R . . . .
C6 C 0.61214(10) 0.22737(9) 0.68140(8) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.54516(10) 0.21986(10) 0.70373(9) 0.0236(4) Uani 1 1 d . . . . .
H7 H 0.510632 0.203300 0.672485 0.028 Uiso 1 1 calc R . . . .
C8 C 0.52630(9) 0.23346(9) 0.76294(9) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.480032 0.225146 0.768439 0.027 Uiso 1 1 calc R . . . .
C9 C 0.56764(9) 0.25941(9) 0.82012(8) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.53546(10) 0.29653(10) 0.86700(9) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.488475 0.306275 0.859213 0.032 Uiso 1 1 calc R . . . .
C11 C 0.57014(10) 0.31931(10) 0.92413(9) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.546997 0.344122 0.955182 0.034 Uiso 1 1 calc R . . . .
C12 C 0.63877(10) 0.30596(10) 0.93617(9) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.662798 0.321008 0.975677 0.029 Uiso 1 1 calc R . . . .
C13 C 0.67206(9) 0.27043(9) 0.89005(8) 0.0196(3) Uani 1 1 d . . . . .
H13 H 0.719366 0.262393 0.897611 0.023 Uiso 1 1 calc R . . . .
C14 C 0.63698(9) 0.24643(9) 0.83283(8) 0.0168(3) Uani 1 1 d . . . . .
C15 C 0.65091(8) 0.09081(9) 0.87500(8) 0.0167(3) Uani 1 1 d . . . . .
H15A H 0.668222 0.044069 0.889616 0.020 Uiso 1 1 calc R . . . .
H15B H 0.657868 0.123203 0.912523 0.020 Uiso 1 1 calc R . . . .
C16 C 0.57613(9) 0.08473(9) 0.85555(8) 0.0176(3) Uani 1 1 d . . . . .
C17 C 0.55102(9) 0.04475(10) 0.80227(9) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.581457 0.020520 0.777362 0.028 Uiso 1 1 calc R . . . .
C18 C 0.48180(10) 0.03994(11) 0.78518(10) 0.0306(4) Uani 1 1 d . . . . .
H18 H 0.465150 0.012420 0.748775 0.037 Uiso 1 1 calc R . . . .
C19 C 0.43726(10) 0.07503(12) 0.82096(11) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.389988 0.072576 0.808733 0.041 Uiso 1 1 calc R . . . .
C20 C 0.46162(10) 0.11374(12) 0.87460(11) 0.0328(5) Uani 1 1 d . . . . .
H20 H 0.430904 0.137147 0.899794 0.039 Uiso 1 1 calc R . . . .
C21 C 0.53066(9) 0.11871(10) 0.89199(9) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.546930 0.145484 0.929004 0.029 Uiso 1 1 calc R . . . .
C22 C 0.78531(9) 0.13150(9) 0.85592(9) 0.0208(4) Uani 1 1 d . . . . .
H22A H 0.816862 0.152318 0.826945 0.025 Uiso 1 1 calc R . . . .
H22B H 0.782412 0.163794 0.893114 0.025 Uiso 1 1 calc R . . . .
C23 C 0.81244(8) 0.06124(9) 0.88058(8) 0.0186(3) Uani 1 1 d . . . . .
C24 C 0.80506(9) 0.03955(11) 0.94385(9) 0.0250(4) Uani 1 1 d . . . . .
H24 H 0.783752 0.069746 0.972299 0.030 Uiso 1 1 calc R . . . .
C25 C 0.82847(10) -0.02559(12) 0.96563(10) 0.0307(4) Uani 1 1 d . . . . .
H25 H 0.823063 -0.039929 1.008848 0.037 Uiso 1 1 calc R . . . .
C26 C 0.85965(10) -0.06979(11) 0.92474(11) 0.0327(5) Uani 1 1 d . . . . .
H26 H 0.875499 -0.114619 0.939651 0.039 Uiso 1 1 calc R . . . .
C27 C 0.86775(10) -0.04859(11) 0.86199(10) 0.0301(4) Uani 1 1 d . . . . .
H27 H 0.889526 -0.078854 0.833946 0.036 Uiso 1 1 calc R . . . .
C28 C 0.84430(9) 0.01656(10) 0.83970(9) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.849987 0.030711 0.796494 0.027 Uiso 1 1 calc R . . . .
C29 C 0.59868(9) 0.00296(9) 0.58230(8) 0.0187(3) Uani 1 1 d . . . . .
C30 C 0.54404(9) 0.00136(10) 0.61937(9) 0.0234(4) Uani 1 1 d . . . . .
H30 H 0.542481 -0.032599 0.652888 0.028 Uiso 1 1 calc R . . . .
C31 C 0.49165(10) 0.04932(11) 0.60752(10) 0.0298(4) Uani 1 1 d . . . . .
H31 H 0.454279 0.048305 0.632970 0.036 Uiso 1 1 calc R . . . .
C32 C 0.49398(11) 0.09874(11) 0.55843(10) 0.0305(4) Uani 1 1 d . . . . .
H32 H 0.458103 0.131518 0.550134 0.037 Uiso 1 1 calc R . . . .
C33 C 0.54828(11) 0.10030(10) 0.52172(9) 0.0294(4) Uani 1 1 d . . . . .
H33 H 0.549568 0.134707 0.488557 0.035 Uiso 1 1 calc R . . . .
C34 C 0.60179(10) 0.05213(10) 0.53225(8) 0.0238(4) Uani 1 1 d . . . . .
C35 C 0.65722(11) 0.05558(11) 0.49070(9) 0.0298(4) Uani 1 1 d . . . . .
H35 H 0.667788 0.100937 0.475295 0.036 Uiso 1 1 calc R . . . .
C36 C 0.69490(11) 0.00236(12) 0.47176(9) 0.0313(5) Uani 1 1 d . . . . .
H36 H 0.729742 0.014401 0.445320 0.038 Uiso 1 1 calc R . . . .
C37 C 0.68840(10) -0.07212(11) 0.48722(9) 0.0271(4) Uani 1 1 d . . . . .
C38 C 0.70506(12) -0.12279(13) 0.44208(10) 0.0382(5) Uani 1 1 d . . . . .
H38 H 0.724377 -0.108092 0.404014 0.046 Uiso 1 1 calc R . . . .
C39 C 0.69401(12) -0.19358(13) 0.45172(11) 0.0433(6) Uani 1 1 d . . . . .
H39 H 0.706460 -0.227009 0.420864 0.052 Uiso 1 1 calc R . . . .
C40 C 0.66490(12) -0.21570(12) 0.50619(10) 0.0381(5) Uani 1 1 d . . . . .
H40 H 0.654958 -0.264058 0.511729 0.046 Uiso 1 1 calc R . . . .
C41 C 0.65018(10) -0.16698(10) 0.55293(9) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.630854 -0.182316 0.590790 0.033 Uiso 1 1 calc R . . . .
C42 C 0.66352(9) -0.09606(10) 0.54465(8) 0.0217(4) Uani 1 1 d . . . . .
C43 C 0.79382(9) -0.02320(10) 0.61335(8) 0.0217(4) Uani 1 1 d . . . . .
H43A H 0.805842 -0.070647 0.598461 0.026 Uiso 0.570(10) 1 calc R . P A 1
H43B H 0.784809 0.006803 0.574354 0.026 Uiso 0.570(10) 1 calc R . P A 1
H43C H 0.808735 -0.071085 0.602508 0.026 Uiso 0.430(10) 1 calc R . P A 2
H43D H 0.783947 0.002901 0.572105 0.026 Uiso 0.430(10) 1 calc R . P A 2
C44 C 0.8523(2) 0.0060(3) 0.6542(4) 0.0201(11) Uani 0.570(10) 1 d . U P A 1
C45 C 0.9002(3) -0.0407(2) 0.6825(3) 0.0263(10) Uani 0.570(10) 1 d G U P A 1
H45 H 0.893617 -0.089942 0.677321 0.032 Uiso 0.570(10) 1 calc R . P A 1
C46 C 0.95784(18) -0.0154(3) 0.71852(19) 0.0312(12) Uani 0.570(10) 1 d G U P A
1
H46 H 0.990592 -0.047323 0.737893 0.037 Uiso 0.570(10) 1 calc R . P A 1
C47 C 0.96752(17) 0.0566(4) 0.72615(17) 0.0329(12) Uani 0.570(10) 1 d G U P A 1
H47 H 1.006892 0.073911 0.750740 0.040 Uiso 0.570(10) 1 calc R . P A 1
C48 C 0.9196(3) 0.1033(3) 0.6978(2) 0.0336(11) Uani 0.570(10) 1 d G U P A 1
H48 H 0.926217 0.152528 0.703013 0.040 Uiso 0.570(10) 1 calc R . P A 1
C49 C 0.8620(3) 0.0780(3) 0.6618(3) 0.0282(10) Uani 0.570(10) 1 d G U P A 1
H49 H 0.829241 0.109911 0.642441 0.034 Uiso 0.570(10) 1 calc R . P A 1
C44A C 0.8525(3) 0.0145(4) 0.6554(5) 0.0226(16) Uani 0.430(10) 1 d . U P A 2
C45A C 0.9091(3) -0.0196(3) 0.6854(4) 0.0273(13) Uani 0.430(10) 1 d G U P A 2
H45A H 0.912171 -0.069344 0.683521 0.033 Uiso 0.430(10) 1 calc R . P A 2
C46A C 0.9610(2) 0.0192(5) 0.7181(2) 0.0304(14) Uani 0.430(10) 1 d G U P A 2
H46A H 0.999626 -0.004097 0.738565 0.037 Uiso 0.430(10) 1 calc R . P A 2
C47A C 0.9564(3) 0.0921(4) 0.7208(2) 0.0347(15) Uani 0.430(10) 1 d G U P A 2
H47A H 0.991942 0.118543 0.743133 0.042 Uiso 0.430(10) 1 calc R . P A 2
C48A C 0.8999(3) 0.1261(3) 0.6908(3) 0.0338(14) Uani 0.430(10) 1 d G U P A 2
H48A H 0.896802 0.175937 0.692659 0.041 Uiso 0.430(10) 1 calc R . P A 2
C49A C 0.8480(3) 0.0874(4) 0.6581(5) 0.0258(12) Uani 0.430(10) 1 d G U P A 2
H49A H 0.809346 0.110692 0.637614 0.031 Uiso 0.430(10) 1 calc R . P A 2
C50 C 0.72863(9) -0.10969(9) 0.70371(8) 0.0202(4) Uani 1 1 d . . . . .
H50A H 0.726514 -0.151126 0.674610 0.024 Uiso 1 1 calc R . . . .
H50B H 0.774284 -0.108377 0.727509 0.024 Uiso 1 1 calc R . . . .
C51 C 0.67652(9) -0.11796(9) 0.75201(8) 0.0191(3) Uani 1 1 d . . . . .
C52 C 0.69117(9) -0.09625(10) 0.81613(9) 0.0223(4) Uani 1 1 d . . . . .
H52 H 0.733791 -0.075482 0.829259 0.027 Uiso 1 1 calc R . . . .
C53 C 0.64407(10) -0.10465(10) 0.86112(9) 0.0265(4) Uani 1 1 d . . . . .
H53 H 0.654843 -0.090007 0.904817 0.032 Uiso 1 1 calc R . . . .
C54 C 0.58166(11) -0.13419(11) 0.84259(10) 0.0322(5) Uani 1 1 d . . . . .
H54 H 0.549495 -0.139868 0.873373 0.039 Uiso 1 1 calc R . . . .
C55 C 0.56631(11) -0.15544(12) 0.77893(10) 0.0352(5) Uani 1 1 d . . . . .
H55 H 0.523348 -0.175460 0.765832 0.042 Uiso 1 1 calc R . . . .
C56 C 0.61360(10) -0.14758(11) 0.73410(9) 0.0280(4) Uani 1 1 d . . . . .
H56 H 0.602739 -0.162682 0.690563 0.034 Uiso 1 1 calc R . . . .
B1 B 0.29633(10) 0.57309(10) 0.71854(9) 0.0150(4) Uani 1 1 d . . . . .
F1 F 0.21107(6) 0.81871(6) 0.81942(5) 0.0296(3) Uani 1 1 d . . . . .
F2 F 0.12267(6) 0.84510(6) 0.75525(5) 0.0330(3) Uani 1 1 d . . . . .
F3 F 0.12276(5) 0.75390(6) 0.81692(5) 0.0239(2) Uani 1 1 d . . . . .
F4 F 0.22448(7) 0.79627(6) 0.52897(5) 0.0371(3) Uani 1 1 d . . . . .
F5 F 0.12193(6) 0.76319(8) 0.53074(6) 0.0421(3) Uani 1 1 d . . . . .
F6 F 0.19773(8) 0.68998(6) 0.50566(5) 0.0417(3) Uani 1 1 d . . . . .
F7 F 0.14847(7) 0.47782(6) 0.52295(5) 0.0361(3) Uani 1 1 d . . . . .
F8 F 0.07819(6) 0.40245(6) 0.55574(5) 0.0320(3) Uani 1 1 d . . . . .
F9 F 0.17851(6) 0.37032(6) 0.53805(5) 0.0336(3) Uani 1 1 d . . . . .
F10 F 0.09134(6) 0.41317(7) 0.82801(6) 0.0395(3) Uani 1 1 d . . . . .
F11 F 0.11429(7) 0.31610(6) 0.78255(6) 0.0408(3) Uani 1 1 d . . . . .
F12 F 0.18878(6) 0.36682(6) 0.84825(5) 0.0298(3) Uani 1 1 d . . . . .
F13 F 0.39149(6) 0.37528(6) 0.57589(6) 0.0294(3) Uani 1 1 d . . . . .
F14 F 0.48126(6) 0.37612(6) 0.64223(5) 0.0279(2) Uani 1 1 d . . . . .
F15 F 0.48564(6) 0.41124(6) 0.54400(5) 0.0294(3) Uani 1 1 d . . . . .
F16 F 0.55211(6) 0.65787(6) 0.58257(6) 0.0353(3) Uani 1 1 d . . . . .
F17 F 0.45968(6) 0.70667(7) 0.54615(7) 0.0427(3) Uani 1 1 d . . . . .
F18 F 0.49727(7) 0.72028(7) 0.64574(6) 0.0483(4) Uani 1 1 d . . . . .
F19 F 0.4225(3) 0.40275(17) 0.89624(18) 0.0494(10) Uani 0.499(6) 1 d . U P B 1
F20 F 0.3488(3) 0.4371(3) 0.9547(3) 0.0713(16) Uani 0.499(6) 1 d . U P B 1
F21 F 0.4511(3) 0.46436(17) 0.9791(2) 0.0693(16) Uani 0.499(6) 1 d . U P B 1
F19A F 0.3471(2) 0.4158(2) 0.9256(2) 0.0492(12) Uani 0.501(6) 1 d . U P B 2
F20A F 0.4051(3) 0.47385(16) 0.99517(13) 0.0488(11) Uani 0.501(6) 1 d . U P B 2
F21A F 0.4528(3) 0.4224(3) 0.9220(3) 0.0733(16) Uani 0.501(6) 1 d . U P B 2
F22 F 0.49809(7) 0.70535(7) 0.93236(6) 0.0443(3) Uani 1 1 d . . . . .
F23 F 0.40007(7) 0.75373(6) 0.92074(6) 0.0433(3) Uani 1 1 d . . . . .
F24 F 0.46006(6) 0.74948(6) 0.84046(5) 0.0321(3) Uani 1 1 d . . . . .
C57 C 0.25397(8) 0.64527(9) 0.69965(8) 0.0149(3) Uani 1 1 d . . . . .
C58 C 0.22565(8) 0.68773(9) 0.74498(8) 0.0156(3) Uani 1 1 d . . . . .
H58 H 0.232908 0.675751 0.789705 0.019 Uiso 1 1 calc R . . . .
C59 C 0.18709(8) 0.74707(9) 0.72704(8) 0.0165(3) Uani 1 1 d . . . . .
C60 C 0.17360(9) 0.76548(9) 0.66231(8) 0.0183(3) Uani 1 1 d . . . . .
H60 H 0.147192 0.805776 0.649940 0.022 Uiso 1 1 calc R . . . .
C61 C 0.19990(9) 0.72316(9) 0.61594(8) 0.0173(3) Uani 1 1 d . . . . .
C62 C 0.23946(8) 0.66547(9) 0.63422(8) 0.0165(3) Uani 1 1 d . . . . .
H62 H 0.257597 0.638354 0.601415 0.020 Uiso 1 1 calc R . . . .
C63 C 0.16097(9) 0.79119(9) 0.77896(8) 0.0200(3) Uani 1 1 d . . . . .
C64 C 0.18576(10) 0.74280(10) 0.54577(9) 0.0239(4) Uani 1 1 d . . . . .
C65 C 0.24130(8) 0.50880(9) 0.70853(8) 0.0149(3) Uani 1 1 d . . . . .
C66 C 0.21680(8) 0.48962(9) 0.64492(8) 0.0158(3) Uani 1 1 d . . . . .
H66 H 0.234826 0.512506 0.609543 0.019 Uiso 1 1 calc R . . . .
C67 C 0.16757(9) 0.43883(9) 0.63169(8) 0.0172(3) Uani 1 1 d . . . . .
C68 C 0.14183(9) 0.40157(9) 0.68171(8) 0.0178(3) Uani 1 1 d . . . . .
H68 H 0.109113 0.365561 0.672796 0.021 Uiso 1 1 calc R . . . .
C69 C 0.16538(8) 0.41863(9) 0.74478(8) 0.0157(3) Uani 1 1 d . . . . .
C70 C 0.21233(8) 0.47248(9) 0.75797(8) 0.0156(3) Uani 1 1 d . . . . .
H70 H 0.225112 0.484969 0.801916 0.019 Uiso 1 1 calc R . . . .
C71 C 0.14289(10) 0.42265(10) 0.56260(8) 0.0231(4) Uani 1 1 d . . . . .
C72 C 0.14019(9) 0.37877(9) 0.80018(8) 0.0194(3) Uani 1 1 d . . . . .
C73 C 0.35683(8) 0.56231(9) 0.67036(7) 0.0147(3) Uani 1 1 d . . . . .
C74 C 0.37670(8) 0.49570(9) 0.65062(8) 0.0160(3) Uani 1 1 d . . . . .
H74 H 0.352215 0.455670 0.662759 0.019 Uiso 1 1 calc R . . . .
C75 C 0.43104(8) 0.48610(9) 0.61385(8) 0.0162(3) Uani 1 1 d . . . . .
C76 C 0.46955(9) 0.54263(9) 0.59650(8) 0.0173(3) Uani 1 1 d . . . . .
H76 H 0.507285 0.535995 0.572173 0.021 Uiso 1 1 calc R . . . .
C77 C 0.45108(8) 0.60941(9) 0.61588(8) 0.0170(3) Uani 1 1 d . . . . .
C78 C 0.39572(8) 0.61889(9) 0.65133(8) 0.0168(3) Uani 1 1 d . . . . .
H78 H 0.383836 0.665236 0.663059 0.020 Uiso 1 1 calc R . . . .
C79 C 0.44744(9) 0.41294(9) 0.59404(8) 0.0196(3) Uani 1 1 d . . . . .
C80 C 0.48995(9) 0.67285(10) 0.59784(9) 0.0224(4) Uani 1 1 d . . . . .
C81 C 0.33779(8) 0.57700(9) 0.79123(8) 0.0149(3) Uani 1 1 d . . . . .
C82 C 0.35237(8) 0.51798(9) 0.83075(8) 0.0165(3) Uani 1 1 d . . . . .
H82 H 0.334553 0.473569 0.816802 0.020 Uiso 1 1 calc R . . . .
C83 C 0.39208(9) 0.52247(9) 0.88971(8) 0.0181(3) Uani 1 1 d . . . . .
C84 C 0.42239(9) 0.58519(9) 0.91046(8) 0.0195(3) Uani 1 1 d . . . . .
H84 H 0.450328 0.587950 0.950316 0.023 Uiso 1 1 calc R . . . .
C85 C 0.41060(9) 0.64365(9) 0.87122(8) 0.0171(3) Uani 1 1 d . . . . .
C86 C 0.36816(8) 0.64000(9) 0.81378(8) 0.0164(3) Uani 1 1 d . . . . .
H86 H 0.359465 0.681640 0.789008 0.020 Uiso 1 1 calc R . . . .
C87 C 0.40224(10) 0.45850(10) 0.93164(9) 0.0251(4) Uani 1 1 d . . . . .
C88 C 0.44221(10) 0.71243(10) 0.89146(9) 0.0251(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2106(5) . ?
Cu1 P2 2.2064(5) . ?
P1 N1 1.6813(15) . ?
P1 C15 1.8269(17) . ?
P1 C22 1.8447(18) . ?
P2 N2 1.6867(14) . ?
P2 C43 1.8380(18) . ?
P2 C50 1.8346(18) . ?
N1 C1 1.441(2) . ?
N1 C14 1.436(2) . ?
N2 C29 1.443(2) . ?
N2 C42 1.446(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.400(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(2) . ?
C6 C7 1.456(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.339(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.460(2) . ?
C9 C10 1.402(2) . ?
C9 C14 1.399(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.506(2) . ?
C16 C17 1.391(2) . ?
C16 C21 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(2) . ?
C23 C24 1.393(3) . ?
C23 C28 1.393(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 C34 1.401(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(3) . ?
C34 C35 1.461(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.339(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.461(3) . ?
C37 C38 1.403(3) . ?
C37 C42 1.405(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.478(3) . ?
C43 C44A 1.561(4) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.513(2) . ?
C51 C52 1.393(2) . ?
C51 C56 1.389(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(3) . ?
C56 H56 0.9500 . ?
B1 C57 1.638(2) . ?
B1 C65 1.640(2) . ?
B1 C73 1.645(2) . ?
B1 C81 1.645(2) . ?
F1 C63 1.344(2) . ?
F2 C63 1.341(2) . ?
F3 C63 1.345(2) . ?
F4 C64 1.341(2) . ?
F5 C64 1.334(2) . ?
F6 C64 1.338(2) . ?
F7 C71 1.343(2) . ?
F8 C71 1.336(2) . ?
F9 C71 1.348(2) . ?
F10 C72 1.344(2) . ?
F11 C72 1.335(2) . ?
F12 C72 1.337(2) . ?
F13 C79 1.345(2) . ?
F14 C79 1.344(2) . ?
F15 C79 1.3405(19) . ?
F16 C80 1.334(2) . ?
F17 C80 1.340(2) . ?
F18 C80 1.337(2) . ?
F19 C87 1.371(4) . ?
F20 C87 1.270(5) . ?
F21 C87 1.318(3) . ?
F19A C87 1.360(4) . ?
F20A C87 1.342(3) . ?
F21A C87 1.248(4) . ?
F22 C88 1.337(2) . ?
F23 C88 1.334(2) . ?
F24 C88 1.344(2) . ?
C57 C58 1.395(2) . ?
C57 C62 1.409(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(2) . ?
C59 C60 1.385(2) . ?
C59 C63 1.494(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(2) . ?
C61 C62 1.381(2) . ?
C61 C64 1.498(2) . ?
C62 H62 0.9500 . ?
C65 C66 1.406(2) . ?
C65 C70 1.402(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(2) . ?
C67 C68 1.391(2) . ?
C67 C71 1.497(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(2) . ?
C69 C70 1.394(2) . ?
C69 C72 1.499(2) . ?
C70 H70 0.9500 . ?
C73 C74 1.399(2) . ?
C73 C78 1.403(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(2) . ?
C75 C76 1.386(2) . ?
C75 C79 1.495(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(2) . ?
C77 C78 1.390(2) . ?
C77 C80 1.499(2) . ?
C78 H78 0.9500 . ?
C81 C82 1.402(2) . ?
C81 C86 1.401(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.390(2) . ?
C83 C84 1.386(2) . ?
C83 C87 1.496(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.383(2) . ?
C85 C86 1.391(2) . ?
C85 C88 1.493(2) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 164.102(19) . . ?
N1 P1 Cu1 109.05(5) . . ?
N1 P1 C15 106.52(7) . . ?
N1 P1 C22 109.11(8) . . ?
C15 P1 Cu1 116.63(6) . . ?
C15 P1 C22 101.48(8) . . ?
C22 P1 Cu1 113.55(6) . . ?
N2 P2 Cu1 117.69(5) . . ?
N2 P2 C43 106.57(8) . . ?
N2 P2 C50 106.79(8) . . ?
C43 P2 Cu1 115.01(6) . . ?
C50 P2 Cu1 105.96(6) . . ?
C50 P2 C43 103.64(9) . . ?
C1 N1 P1 116.87(11) . . ?
C14 N1 P1 122.69(11) . . ?
C14 N1 C1 119.89(14) . . ?
C29 N2 P2 120.15(11) . . ?
C29 N2 C42 116.01(13) . . ?
C42 N2 P2 119.95(12) . . ?
C2 C1 N1 118.38(16) . . ?
C2 C1 C6 120.53(16) . . ?
C6 C1 N1 120.88(15) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.46(18) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.53(18) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.92(17) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.83(18) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.71(17) . . ?
C1 C6 C7 123.42(16) . . ?
C5 C6 C7 118.87(17) . . ?
C6 C7 H7 116.0 . . ?
C8 C7 C6 127.91(17) . . ?
C8 C7 H7 116.0 . . ?
C7 C8 H8 115.8 . . ?
C7 C8 C9 128.40(17) . . ?
C9 C8 H8 115.8 . . ?
C10 C9 C8 118.17(17) . . ?
C14 C9 C8 124.05(16) . . ?
C14 C9 C10 117.68(17) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.81(18) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.93(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.41(17) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.76(17) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 N1 119.91(15) . . ?
C13 C14 N1 119.44(15) . . ?
C13 C14 C9 120.39(16) . . ?
P1 C15 H15A 108.5 . . ?
P1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 P1 114.99(11) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C17 C16 C15 121.57(16) . . ?
C21 C16 C15 119.68(16) . . ?
C21 C16 C17 118.74(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.58(18) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.11(19) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.73(18) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.46(19) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.36(19) . . ?
C20 C21 H21 119.8 . . ?
P1 C22 H22A 109.4 . . ?
P1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 P1 111.28(12) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C24 C23 C22 120.85(16) . . ?
C28 C23 C22 120.20(16) . . ?
C28 C23 C24 118.94(17) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.60(18) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.16(19) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.75(19) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.47(19) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.08(18) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N2 118.88(15) . . ?
C30 C29 C34 120.98(17) . . ?
C34 C29 N2 120.13(16) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.07(18) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.84(19) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.02(19) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.44(18) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 117.64(18) . . ?
C29 C34 C35 123.59(18) . . ?
C33 C34 C35 118.77(17) . . ?
C34 C35 H35 116.2 . . ?
C36 C35 C34 127.69(19) . . ?
C36 C35 H35 116.2 . . ?
C35 C36 H36 116.4 . . ?
C35 C36 C37 127.26(19) . . ?
C37 C36 H36 116.4 . . ?
C38 C37 C36 119.30(19) . . ?
C38 C37 C42 117.6(2) . . ?
C42 C37 C36 123.02(17) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(2) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 N2 120.11(17) . . ?
C41 C42 N2 119.50(17) . . ?
C41 C42 C37 120.38(17) . . ?
P2 C43 H43A 108.7 . . ?
P2 C43 H43B 108.7 . . ?
P2 C43 H43C 109.0 . . ?
P2 C43 H43D 109.0 . . ?
H43A C43 H43B 107.6 . . ?
H43C C43 H43D 107.8 . . ?
C44 C43 P2 114.3(3) . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C44A C43 P2 113.0(4) . . ?
C44A C43 H43C 109.0 . . ?
C44A C43 H43D 109.0 . . ?
C45 C44 C43 118.1(3) . . ?
C45 C44 C49 120.0 . . ?
C49 C44 C43 121.8(3) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C45A C44A C43 124.2(4) . . ?
C45A C44A C49A 120.0 . . ?
C49A C44A C43 115.6(4) . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C44A C49A H49A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
P2 C50 H50A 109.0 . . ?
P2 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 P2 112.75(12) . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C52 C51 C50 120.23(16) . . ?
C56 C51 C50 121.40(16) . . ?
C56 C51 C52 118.37(17) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.68(17) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.29(18) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.57(19) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.12(19) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.96(18) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C57 B1 C65 105.89(13) . . ?
C57 B1 C73 110.39(13) . . ?
C57 B1 C81 112.40(13) . . ?
C65 B1 C73 110.31(13) . . ?
C65 B1 C81 114.74(13) . . ?
C81 B1 C73 103.17(13) . . ?
C58 C57 B1 123.76(14) . . ?
C58 C57 C62 115.35(15) . . ?
C62 C57 B1 120.72(14) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 C57 122.43(15) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C63 118.89(15) . . ?
C60 C59 C58 120.83(15) . . ?
C60 C59 C63 120.27(15) . . ?
C59 C60 H60 121.0 . . ?
C59 C60 C61 117.98(16) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C64 118.36(15) . . ?
C62 C61 C60 120.81(15) . . ?
C62 C61 C64 120.82(15) . . ?
C57 C62 H62 118.7 . . ?
C61 C62 C57 122.57(15) . . ?
C61 C62 H62 118.7 . . ?
F1 C63 F3 105.53(13) . . ?
F1 C63 C59 112.26(14) . . ?
F2 C63 F1 106.87(14) . . ?
F2 C63 F3 106.52(14) . . ?
F2 C63 C59 112.98(14) . . ?
F3 C63 C59 112.16(14) . . ?
F4 C64 C61 112.39(15) . . ?
F5 C64 F4 105.96(15) . . ?
F5 C64 F6 107.15(16) . . ?
F5 C64 C61 112.60(15) . . ?
F6 C64 F4 105.58(15) . . ?
F6 C64 C61 112.63(15) . . ?
C66 C65 B1 118.59(14) . . ?
C70 C65 B1 126.17(14) . . ?
C70 C65 C66 115.13(15) . . ?
C65 C66 H66 118.6 . . ?
C67 C66 C65 122.76(15) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C68 120.80(15) . . ?
C66 C67 C71 119.54(15) . . ?
C68 C67 C71 119.64(15) . . ?
C67 C68 H68 121.1 . . ?
C69 C68 C67 117.83(16) . . ?
C69 C68 H68 121.1 . . ?
C68 C69 C70 121.14(15) . . ?
C68 C69 C72 119.67(15) . . ?
C70 C69 C72 119.19(15) . . ?
C65 C70 H70 118.9 . . ?
C69 C70 C65 122.18(15) . . ?
C69 C70 H70 118.9 . . ?
F7 C71 F9 105.68(15) . . ?
F7 C71 C67 112.55(15) . . ?
F8 C71 F7 107.12(15) . . ?
F8 C71 F9 106.36(14) . . ?
F8 C71 C67 112.62(15) . . ?
F9 C71 C67 112.04(15) . . ?
F10 C72 C69 112.84(14) . . ?
F11 C72 F10 106.04(15) . . ?
F11 C72 F12 106.44(15) . . ?
F11 C72 C69 113.01(14) . . ?
F12 C72 F10 105.30(14) . . ?
F12 C72 C69 112.60(14) . . ?
C74 C73 B1 122.15(14) . . ?
C74 C73 C78 115.75(15) . . ?
C78 C73 B1 121.86(14) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.26(15) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C79 118.22(15) . . ?
C76 C75 C74 121.05(16) . . ?
C76 C75 C79 120.73(15) . . ?
C75 C76 H76 121.1 . . ?
C75 C76 C77 117.79(15) . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C80 120.46(15) . . ?
C78 C77 C76 120.91(15) . . ?
C78 C77 C80 118.62(15) . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.20(15) . . ?
C77 C78 H78 118.9 . . ?
F13 C79 C75 112.11(14) . . ?
F14 C79 F13 105.70(14) . . ?
F14 C79 C75 112.85(14) . . ?
F15 C79 F13 106.57(14) . . ?
F15 C79 F14 106.25(14) . . ?
F15 C79 C75 112.83(14) . . ?
F16 C80 F17 105.58(15) . . ?
F16 C80 F18 106.35(15) . . ?
F16 C80 C77 113.42(15) . . ?
F17 C80 C77 112.49(15) . . ?
F18 C80 F17 106.01(16) . . ?
F18 C80 C77 112.40(14) . . ?
C82 C81 B1 123.63(15) . . ?
C86 C81 B1 120.32(14) . . ?
C86 C81 C82 115.60(15) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 C81 122.03(15) . . ?
C83 C82 H82 119.0 . . ?
C82 C83 C87 119.47(15) . . ?
C84 C83 C82 121.18(16) . . ?
C84 C83 C87 119.34(15) . . ?
C83 C84 H84 121.1 . . ?
C85 C84 C83 117.79(15) . . ?
C85 C84 H84 121.1 . . ?
C84 C85 C86 121.03(16) . . ?
C84 C85 C88 119.79(15) . . ?
C86 C85 C88 119.16(15) . . ?
C81 C86 H86 118.9 . . ?
C85 C86 C81 122.24(15) . . ?
C85 C86 H86 118.9 . . ?
F19 C87 C83 110.5(2) . . ?
F20 C87 F19 104.5(3) . . ?
F20 C87 F21 109.3(4) . . ?
F20 C87 C83 114.0(3) . . ?
F21 C87 F19 103.3(3) . . ?
F21 C87 C83 114.3(2) . . ?
F19A C87 C83 111.7(2) . . ?
F20A C87 F19A 100.2(3) . . ?
F20A C87 C83 112.4(2) . . ?
F21A C87 F19A 108.0(4) . . ?
F21A C87 F20A 108.5(3) . . ?
F21A C87 C83 114.9(2) . . ?
F22 C88 F24 106.51(16) . . ?
F22 C88 C85 112.99(15) . . ?
F23 C88 F22 106.92(15) . . ?
F23 C88 F24 105.73(15) . . ?
F23 C88 C85 112.19(16) . . ?
F24 C88 C85 112.02(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N1 C1 -19.84(13) . . . . ?
Cu1 P1 N1 C14 151.63(12) . . . . ?
Cu1 P1 C15 C16 -62.08(14) . . . . ?
Cu1 P1 C22 C23 -62.27(13) . . . . ?
Cu1 P2 N2 C29 14.79(15) . . . . ?
Cu1 P2 N2 C42 171.71(11) . . . . ?
Cu1 P2 C43 C44 35.7(3) . . . . ?
Cu1 P2 C43 C44A 30.1(3) . . . . ?
Cu1 P2 C50 C51 47.31(13) . . . . ?
P1 N1 C1 C2 -65.63(19) . . . . ?
P1 N1 C1 C6 109.15(16) . . . . ?
P1 N1 C14 C9 -110.67(16) . . . . ?
P1 N1 C14 C13 63.5(2) . . . . ?
P1 C15 C16 C17 55.6(2) . . . . ?
P1 C15 C16 C21 -125.44(15) . . . . ?
P1 C22 C23 C24 -96.11(17) . . . . ?
P1 C22 C23 C28 82.75(18) . . . . ?
P2 N2 C29 C30 -85.08(18) . . . . ?
P2 N2 C29 C34 94.83(17) . . . . ?
P2 N2 C42 C37 -89.41(19) . . . . ?
P2 N2 C42 C41 89.49(19) . . . . ?
P2 C43 C44 C45 100.1(4) . . . . ?
P2 C43 C44 C49 -83.4(4) . . . . ?
P2 C43 C44A C45A 107.0(5) . . . . ?
P2 C43 C44A C49A -77.4(5) . . . . ?
P2 C50 C51 C52 -96.77(17) . . . . ?
P2 C50 C51 C56 83.73(19) . . . . ?
N1 P1 C15 C16 59.89(14) . . . . ?
N1 P1 C22 C23 175.87(12) . . . . ?
N1 C1 C2 C3 173.01(16) . . . . ?
N1 C1 C6 C5 -173.38(16) . . . . ?
N1 C1 C6 C7 5.7(3) . . . . ?
N2 P2 C43 C44 168.1(3) . . . . ?
N2 P2 C43 C44A 162.4(3) . . . . ?
N2 P2 C50 C51 -78.92(14) . . . . ?
N2 C29 C30 C31 179.35(16) . . . . ?
N2 C29 C34 C33 -178.91(15) . . . . ?
N2 C29 C34 C35 1.4(3) . . . . ?
C1 N1 C14 C9 60.6(2) . . . . ?
C1 N1 C14 C13 -125.32(17) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C7 C8 27.4(3) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C2 C1 C6 C7 -179.62(17) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C7 -179.04(18) . . . . ?
C5 C6 C7 C8 -153.48(19) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 154.19(19) . . . . ?
C7 C8 C9 C14 -29.3(3) . . . . ?
C8 C9 C10 C11 176.23(18) . . . . ?
C8 C9 C14 N1 -3.0(3) . . . . ?
C8 C9 C14 C13 -177.04(16) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C9 C14 N1 173.56(16) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 N1 -172.41(16) . . . . ?
C12 C13 C14 C9 1.7(3) . . . . ?
C14 N1 C1 C2 122.64(17) . . . . ?
C14 N1 C1 C6 -62.6(2) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
C15 P1 N1 C1 -146.50(12) . . . . ?
C15 P1 N1 C14 24.98(15) . . . . ?
C15 P1 C22 C23 63.70(14) . . . . ?
C15 C16 C17 C18 -179.94(16) . . . . ?
C15 C16 C21 C20 179.85(17) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C21 C16 C17 C18 1.1(3) . . . . ?
C22 P1 N1 C1 104.70(13) . . . . ?
C22 P1 N1 C14 -83.83(15) . . . . ?
C22 P1 C15 C16 174.02(13) . . . . ?
C22 C23 C24 C25 178.34(17) . . . . ?
C22 C23 C28 C27 -178.49(16) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C28 C23 C24 C25 -0.5(3) . . . . ?
C29 N2 C42 C37 68.4(2) . . . . ?
C29 N2 C42 C41 -112.68(19) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C29 C34 C35 C36 31.6(3) . . . . ?
C30 C29 C34 C33 1.0(3) . . . . ?
C30 C29 C34 C35 -178.72(17) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C29 -1.1(3) . . . . ?
C32 C33 C34 C35 178.67(18) . . . . ?
C33 C34 C35 C36 -148.1(2) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
C34 C35 C36 C37 1.4(3) . . . . ?
C35 C36 C37 C38 148.4(2) . . . . ?
C35 C36 C37 C42 -29.0(3) . . . . ?
C36 C37 C38 C39 -174.0(2) . . . . ?
C36 C37 C42 N2 -9.6(3) . . . . ?
C36 C37 C42 C41 171.56(18) . . . . ?
C37 C38 C39 C40 1.1(3) . . . . ?
C38 C37 C42 N2 172.97(17) . . . . ?
C38 C37 C42 C41 -5.9(3) . . . . ?
C38 C39 C40 C41 -3.5(3) . . . . ?
C39 C40 C41 C42 1.1(3) . . . . ?
C40 C41 C42 N2 -175.17(17) . . . . ?
C40 C41 C42 C37 3.7(3) . . . . ?
C42 N2 C29 C30 117.13(18) . . . . ?
C42 N2 C29 C34 -63.0(2) . . . . ?
C42 C37 C38 C39 3.5(3) . . . . ?
C43 P2 N2 C29 -116.06(14) . . . . ?
C43 P2 N2 C42 40.85(15) . . . . ?
C43 P2 C50 C51 168.77(12) . . . . ?
C43 C44 C45 C46 176.6(6) . . . . ?
C43 C44 C49 C48 -176.5(6) . . . . ?
C43 C44A C45A C46A 175.5(9) . . . . ?
C43 C44A C49A C48A -175.8(8) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C44A C49A C48A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C44A 0.0 . . . . ?
C49A C44A C45A C46A 0.0 . . . . ?
C50 P2 N2 C29 133.65(13) . . . . ?
C50 P2 N2 C42 -69.43(15) . . . . ?
C50 P2 C43 C44 -79.4(3) . . . . ?
C50 P2 C43 C44A -85.1(3) . . . . ?
C50 C51 C52 C53 -178.96(17) . . . . ?
C50 C51 C56 C55 179.49(18) . . . . ?
C51 C52 C53 C54 -0.6(3) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C54 C55 C56 C51 -0.5(3) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
B1 C57 C58 C59 -176.86(15) . . . . ?
B1 C57 C62 C61 175.34(16) . . . . ?
B1 C65 C66 C67 -176.26(15) . . . . ?
B1 C65 C70 C69 179.51(15) . . . . ?
B1 C73 C74 C75 -175.17(15) . . . . ?
B1 C73 C78 C77 173.63(15) . . . . ?
B1 C81 C82 C83 174.83(16) . . . . ?
B1 C81 C86 C85 -171.84(15) . . . . ?
C57 B1 C65 C66 72.01(18) . . . . ?
C57 B1 C65 C70 -104.01(18) . . . . ?
C57 B1 C73 C74 -145.84(15) . . . . ?
C57 B1 C73 C78 40.0(2) . . . . ?
C57 B1 C81 C82 150.75(15) . . . . ?
C57 B1 C81 C86 -37.3(2) . . . . ?
C57 C58 C59 C60 1.8(3) . . . . ?
C57 C58 C59 C63 -177.59(16) . . . . ?
C58 C57 C62 C61 -0.1(2) . . . . ?
C58 C59 C60 C61 -0.3(3) . . . . ?
C58 C59 C63 F1 61.3(2) . . . . ?
C58 C59 C63 F2 -177.71(15) . . . . ?
C58 C59 C63 F3 -57.3(2) . . . . ?
C59 C60 C61 C62 -1.4(3) . . . . ?
C59 C60 C61 C64 -179.79(16) . . . . ?
C60 C59 C63 F1 -118.06(17) . . . . ?
C60 C59 C63 F2 2.9(2) . . . . ?
C60 C59 C63 F3 123.32(17) . . . . ?
C60 C61 C62 C57 1.6(3) . . . . ?
C60 C61 C64 F4 77.3(2) . . . . ?
C60 C61 C64 F5 -42.3(2) . . . . ?
C60 C61 C64 F6 -163.59(16) . . . . ?
C62 C57 C58 C59 -1.6(2) . . . . ?
C62 C61 C64 F4 -101.11(19) . . . . ?
C62 C61 C64 F5 139.31(17) . . . . ?
C62 C61 C64 F6 18.0(2) . . . . ?
C63 C59 C60 C61 179.12(16) . . . . ?
C64 C61 C62 C57 179.97(16) . . . . ?
C65 B1 C57 C58 94.14(18) . . . . ?
C65 B1 C57 C62 -80.91(18) . . . . ?
C65 B1 C73 C74 -29.2(2) . . . . ?
C65 B1 C73 C78 156.71(15) . . . . ?
C65 B1 C81 C82 29.7(2) . . . . ?
C65 B1 C81 C86 -158.39(15) . . . . ?
C65 C66 C67 C68 -3.0(3) . . . . ?
C65 C66 C67 C71 178.47(16) . . . . ?
C66 C65 C70 C69 3.4(2) . . . . ?
C66 C67 C68 C69 2.1(3) . . . . ?
C66 C67 C71 F7 -27.6(2) . . . . ?
C66 C67 C71 F8 -148.83(16) . . . . ?
C66 C67 C71 F9 91.32(19) . . . . ?
C67 C68 C69 C70 1.4(3) . . . . ?
C67 C68 C69 C72 -178.66(16) . . . . ?
C68 C67 C71 F7 153.81(16) . . . . ?
C68 C67 C71 F8 32.6(2) . . . . ?
C68 C67 C71 F9 -87.3(2) . . . . ?
C68 C69 C70 C65 -4.3(3) . . . . ?
C68 C69 C72 F10 -99.55(19) . . . . ?
C68 C69 C72 F11 20.7(2) . . . . ?
C68 C69 C72 F12 141.41(16) . . . . ?
C70 C65 C66 C67 0.2(2) . . . . ?
C70 C69 C72 F10 80.4(2) . . . . ?
C70 C69 C72 F11 -159.28(16) . . . . ?
C70 C69 C72 F12 -38.6(2) . . . . ?
C71 C67 C68 C69 -179.31(16) . . . . ?
C72 C69 C70 C65 175.76(15) . . . . ?
C73 B1 C57 C58 -146.47(15) . . . . ?
C73 B1 C57 C62 38.5(2) . . . . ?
C73 B1 C65 C66 -47.4(2) . . . . ?
C73 B1 C65 C70 136.54(16) . . . . ?
C73 B1 C81 C82 -90.34(18) . . . . ?
C73 B1 C81 C86 81.59(18) . . . . ?
C73 C74 C75 C76 1.9(3) . . . . ?
C73 C74 C75 C79 -178.79(15) . . . . ?
C74 C73 C78 C77 -0.9(2) . . . . ?
C74 C75 C76 C77 -1.4(2) . . . . ?
C74 C75 C79 F13 40.7(2) . . . . ?
C74 C75 C79 F14 -78.56(19) . . . . ?
C74 C75 C79 F15 160.99(15) . . . . ?
C75 C76 C77 C78 -0.2(2) . . . . ?
C75 C76 C77 C80 -179.08(16) . . . . ?
C76 C75 C79 F13 -139.98(16) . . . . ?
C76 C75 C79 F14 100.80(18) . . . . ?
C76 C75 C79 F15 -19.7(2) . . . . ?
C76 C77 C78 C73 1.3(3) . . . . ?
C76 C77 C80 F16 -20.7(2) . . . . ?
C76 C77 C80 F17 99.04(19) . . . . ?
C76 C77 C80 F18 -141.40(17) . . . . ?
C78 C73 C74 C75 -0.7(2) . . . . ?
C78 C77 C80 F16 160.35(15) . . . . ?
C78 C77 C80 F17 -79.9(2) . . . . ?
C78 C77 C80 F18 39.7(2) . . . . ?
C79 C75 C76 C77 179.29(15) . . . . ?
C80 C77 C78 C73 -179.75(15) . . . . ?
C81 B1 C57 C58 -31.9(2) . . . . ?
C81 B1 C57 C62 153.07(15) . . . . ?
C81 B1 C65 C66 -163.41(14) . . . . ?
C81 B1 C65 C70 20.6(2) . . . . ?
C81 B1 C73 C74 93.86(17) . . . . ?
C81 B1 C73 C78 -80.27(18) . . . . ?
C81 C82 C83 C84 -3.7(3) . . . . ?
C81 C82 C83 C87 176.18(16) . . . . ?
C82 C81 C86 C85 0.7(2) . . . . ?
C82 C83 C84 C85 1.4(3) . . . . ?
C82 C83 C87 F19 50.7(3) . . . . ?
C82 C83 C87 F20 -66.7(4) . . . . ?
C82 C83 C87 F21 166.7(4) . . . . ?
C82 C83 C87 F19A -32.3(3) . . . . ?
C82 C83 C87 F20A -144.1(3) . . . . ?
C82 C83 C87 F21A 91.2(4) . . . . ?
C83 C84 C85 C86 1.8(3) . . . . ?
C83 C84 C85 C88 -179.93(16) . . . . ?
C84 C83 C87 F19 -129.5(3) . . . . ?
C84 C83 C87 F20 113.2(4) . . . . ?
C84 C83 C87 F21 -13.4(4) . . . . ?
C84 C83 C87 F19A 147.6(3) . . . . ?
C84 C83 C87 F20A 35.8(3) . . . . ?
C84 C83 C87 F21A -88.9(4) . . . . ?
C84 C85 C86 C81 -2.9(3) . . . . ?
C84 C85 C88 F22 24.0(2) . . . . ?
C84 C85 C88 F23 -97.0(2) . . . . ?
C84 C85 C88 F24 144.27(17) . . . . ?
C86 C81 C82 C83 2.5(2) . . . . ?
C86 C85 C88 F22 -157.75(16) . . . . ?
C86 C85 C88 F23 81.3(2) . . . . ?
C86 C85 C88 F24 -37.5(2) . . . . ?
C87 C83 C84 C85 -178.48(16) . . . . ?
C88 C85 C86 C81 178.80(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
