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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2039341'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C68 H60 Cu5.333 N4 P4), C2 H4 Cl4, F12 P2'
_chemical_formula_sum            'C104 H94 Cl4 Cu8 F12 N6 P8'
_chemical_formula_weight         2553.73
_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 0.0181 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'
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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   25.4756(5)
_cell_length_b                   25.4756(5)
_cell_length_c                   13.9849(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7860.3(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.4200
_cell_measurement_theta_min      3.4560
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    4.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22580
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.739
_diffrn_reflns_theta_max         66.739
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5206
_reflns_number_total             8942
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     834
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      0.979
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 HF-Cu6 \\sim HF-Cu6_$3 \\sim HF-Cu6_$4
 with sigma of 0.02
 H-Cu2 \\sim H-Cu3 \\sim H-Cu3_$2
 with sigma of 0.02
 HC-Cu2 \\sim HC-Cu2_$1 \\sim HC-Cu3
 with sigma of 0.02
 HA-Cu1 \\sim HA-Cu2 \\sim HA-Cu2_$1 \\sim HA-Cu2_$2
 with sigma of 0.02
 HD-Cu4 \\sim HD-Cu3 \\sim HD-Cu3_$1 \\sim HD-Cu3_$2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(HD) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Same fragment restrains
{C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12', C13', C14', C15', C16', C17'}
{P4, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
as
{P4', F1', F2', F3', F4', F5', F6'}
5. Others
 Sof(C12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17')=1-FVAR(1)
 Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
 Sof(P4')=Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=Sof(F5')=Sof(F6')=1-FVAR(2)
 Sof(P4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Fixed Sof: HA(0.03333) HB(0.3) H(0.66667) HC(0.66667) HF(0.66667)
 Fixed Uiso: HA(0.06) HB(0.06) H(0.06) HC(0.06) HE(0.06) HF(0.06)
6.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17'), C19(H19), C20(H20), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51)
;
_atom_sites_solution_hydrogens   mixed
_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 0.666667 0.333333 0.63141(12) 0.0444(4) Uani 1 3 d DS T P . .
Cu2 Cu 0.64756(5) 0.37933(5) 0.46322(8) 0.0604(3) Uani 1 1 d D . . . .
Cu3 Cu 0.60197(5) 0.31438(5) 0.31049(8) 0.0607(3) Uani 1 1 d D . . . .
Cu4 Cu 0.666667 0.333333 0.13868(13) 0.0516(5) Uani 1 3 d DS T P . .
Cu5 Cu 0.000000 0.000000 0.75049(13) 0.0500(5) Uani 1 3 d S T P . .
Cu6 Cu 0.06243(5) 0.05202(5) 0.57741(8) 0.0605(3) Uani 1 1 d D . . . .
HA H 0.666667 0.333333 0.5142(9) 0.060 Uiso 0.1 3 d DS U P . .
HB H 0.666667 0.333333 0.452(9) 0.060 Uiso 0.9 3 d S U P . .
H H 0.6471(14) 0.381(3) 0.350(3) 0.060 Uiso 0.6667 1 d D U P . .
HC H 0.588(4) 0.3104(14) 0.430(3) 0.060 Uiso 0.6667 1 d D U P . .
HD H 0.666667 0.333333 0.2567(8) 0.08(2) Uani 1 3 d DS TU P . .
HE H 0.000000 0.000000 0.621(8) 0.060 Uiso 1 3 d S U P . .
HF H 0.069(4) 0.057(3) 0.462(2) 0.060 Uiso 0.6667 1 d D U P . .
P1 P 0.63125(8) 0.43768(8) 0.55988(14) 0.0504(5) Uani 1 1 d . U . . .
P2 P 0.52878(8) 0.29742(9) 0.21050(14) 0.0561(5) Uani 1 1 d . U . . .
P3 P 0.13510(8) 0.10941(9) 0.67728(14) 0.0541(5) Uani 1 1 d . U . . .
N1 N 0.6942(2) 0.4190(2) 0.6970(4) 0.0379(12) Uani 1 1 d . U . . .
N2 N 0.6109(3) 0.3629(2) 0.0749(4) 0.0474(13) Uani 1 1 d . U . . .
N3 N 0.0843(2) 0.0235(2) 0.8141(4) 0.0465(13) Uani 1 1 d . U . . .
C1 C 0.6833(3) 0.4620(3) 0.6630(5) 0.0431(15) Uani 1 1 d . U . . .
C2 C 0.7095(3) 0.5193(3) 0.7024(5) 0.0504(16) Uani 1 1 d . U . . .
H2 H 0.701435 0.548861 0.675919 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7473(3) 0.5335(3) 0.7803(5) 0.0512(17) Uani 1 1 d . U . . .
H3 H 0.765997 0.572811 0.807900 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7573(3) 0.4891(3) 0.8171(5) 0.0460(16) Uani 1 1 d . U . . .
H4 H 0.782423 0.497044 0.871592 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7306(3) 0.4336(3) 0.7742(4) 0.0405(14) Uani 1 1 d . U . . .
H5 H 0.738068 0.403522 0.800265 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6438(3) 0.5076(3) 0.5042(5) 0.0487(16) Uani 1 1 d . U . . .
C7 C 0.6987(4) 0.5447(3) 0.4617(6) 0.0605(19) Uani 1 1 d . U . . .
H7 H 0.730683 0.535985 0.468817 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7083(4) 0.5948(4) 0.4083(6) 0.068(2) Uani 1 1 d . U . . .
H8 H 0.746883 0.620793 0.380632 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6615(4) 0.6066(4) 0.3957(6) 0.063(2) Uani 1 1 d . U . . .
H9 H 0.667633 0.640171 0.357878 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6069(4) 0.5706(4) 0.4369(6) 0.066(2) Uani 1 1 d . U . . .
H10 H 0.574983 0.579164 0.427707 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5969(4) 0.5204(4) 0.4936(5) 0.0575(18) Uani 1 1 d . U . . .
H11 H 0.558939 0.495807 0.523874 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5585(7) 0.4023(7) 0.6128(15) 0.057(3) Uani 0.701(18) 1 d D U P A 1
C13 C 0.5136(6) 0.3464(6) 0.5753(12) 0.062(3) Uani 0.701(18) 1 d D U P A 1
H13 H 0.521922 0.329000 0.521443 0.074 Uiso 0.701(18) 1 calc R U P A 1
C14 C 0.4574(6) 0.3174(7) 0.6178(13) 0.079(4) Uani 0.701(18) 1 d D U P A 1
H14 H 0.426952 0.280043 0.591736 0.094 Uiso 0.701(18) 1 calc R U P A 1
C15 C 0.4438(7) 0.3402(9) 0.6955(13) 0.074(4) Uani 0.701(18) 1 d D U P A 1
H15 H 0.404782 0.318131 0.724004 0.089 Uiso 0.701(18) 1 calc R U P A 1
C16 C 0.4858(6) 0.3946(8) 0.7328(11) 0.073(4) Uani 0.701(18) 1 d D U P A 1
H16 H 0.475763 0.411865 0.784894 0.087 Uiso 0.701(18) 1 calc R U P A 1
C17 C 0.5445(6) 0.4249(7) 0.6927(11) 0.062(3) Uani 0.701(18) 1 d D U P A 1
H17 H 0.574831 0.461448 0.721002 0.074 Uiso 0.701(18) 1 calc R U P A 1
C12' C 0.5576(17) 0.4127(17) 0.629(4) 0.059(6) Uani 0.299(18) 1 d D U P A 2
C13' C 0.5088(13) 0.3531(14) 0.621(3) 0.067(5) Uani 0.299(18) 1 d D U P A 2
H13' H 0.512546 0.325411 0.580250 0.080 Uiso 0.299(18) 1 calc R U P A 2
C14' C 0.4561(15) 0.3339(17) 0.671(4) 0.073(7) Uani 0.299(18) 1 d D U P A 2
H14' H 0.422916 0.294264 0.660474 0.088 Uiso 0.299(18) 1 calc R U P A 2
C15' C 0.4509(12) 0.3712(15) 0.735(2) 0.072(6) Uani 0.299(18) 1 d D U P A 2
H15' H 0.414766 0.357168 0.770803 0.086 Uiso 0.299(18) 1 calc R U P A 2
C16' C 0.4979(13) 0.4289(17) 0.746(2) 0.070(6) Uani 0.299(18) 1 d D U P A 2
H16' H 0.494560 0.454500 0.792455 0.084 Uiso 0.299(18) 1 calc R U P A 2
C17' C 0.5513(12) 0.4512(15) 0.692(2) 0.063(6) Uani 0.299(18) 1 d D U P A 2
H17' H 0.582576 0.492238 0.697713 0.075 Uiso 0.299(18) 1 calc R U P A 2
C18 C 0.5547(3) 0.3477(3) 0.1049(5) 0.0516(17) Uani 1 1 d . U . . .
C19 C 0.5202(4) 0.3687(4) 0.0624(5) 0.0588(19) Uani 1 1 d . U . . .
H19 H 0.480796 0.356845 0.085736 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5441(4) 0.4080(4) -0.0164(6) 0.065(2) Uani 1 1 d . U . . .
H20 H 0.521080 0.422897 -0.047652 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6015(4) 0.4244(3) -0.0471(5) 0.0548(18) Uani 1 1 d . U . . .
H21 H 0.619496 0.451660 -0.099088 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6324(3) 0.4004(3) -0.0008(5) 0.0492(16) Uani 1 1 d . U . . .
H22 H 0.671534 0.410966 -0.023931 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4736(3) 0.3135(4) 0.2639(6) 0.0598(19) Uani 1 1 d . U . . .
C24 C 0.4138(3) 0.2697(4) 0.2805(6) 0.068(2) Uani 1 1 d . U . . .
H24 H 0.398486 0.229632 0.257017 0.082 Uiso 1 1 calc R U . . .
C25 C 0.3765(4) 0.2844(5) 0.3315(7) 0.080(3) Uani 1 1 d . U . . .
H25 H 0.335644 0.254227 0.343795 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3980(4) 0.3426(5) 0.3646(7) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.371800 0.352076 0.399499 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4558(4) 0.3863(4) 0.3479(6) 0.075(2) Uani 1 1 d . U . . .
H27 H 0.469937 0.426726 0.368596 0.090 Uiso 1 1 calc R U . . .
C28 C 0.4941(4) 0.3715(4) 0.3004(6) 0.069(2) Uani 1 1 d . U . . .
H28 H 0.535502 0.401583 0.292418 0.083 Uiso 1 1 calc R U . . .
C29 C 0.4870(3) 0.2218(4) 0.1602(6) 0.0584(19) Uani 1 1 d . U . . .
C30 C 0.4471(3) 0.2072(4) 0.0850(6) 0.064(2) Uani 1 1 d . U . . .
H30 H 0.440499 0.237385 0.056992 0.076 Uiso 1 1 calc R U . . .
C31 C 0.4163(4) 0.1475(4) 0.0497(7) 0.074(2) Uani 1 1 d . U . . .
H31 H 0.388836 0.137599 -0.002111 0.089 Uiso 1 1 calc R U . . .
C32 C 0.4255(5) 0.1036(4) 0.0891(7) 0.084(3) Uani 1 1 d . U . . .
H32 H 0.404386 0.063405 0.064911 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4653(5) 0.1180(4) 0.1639(7) 0.082(3) Uani 1 1 d . U . . .
H33 H 0.471539 0.087491 0.191451 0.098 Uiso 1 1 calc R U . . .
C34 C 0.4968(4) 0.1772(4) 0.2002(6) 0.070(2) Uani 1 1 d . U . . .
H34 H 0.524594 0.186884 0.251472 0.083 Uiso 1 1 calc R U . . .
C35 C 0.1390(3) 0.0685(3) 0.7840(5) 0.0488(16) Uani 1 1 d . U . . .
C36 C 0.1915(3) 0.0805(3) 0.8276(6) 0.0567(18) Uani 1 1 d . U . . .
H36 H 0.228811 0.112876 0.804733 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1915(4) 0.0467(4) 0.9043(6) 0.063(2) Uani 1 1 d . U . . .
H37 H 0.228211 0.054927 0.934661 0.075 Uiso 1 1 calc R U . . .
C38 C 0.1367(3) 0.0007(3) 0.9351(5) 0.0548(18) Uani 1 1 d . U . . .
H38 H 0.134590 -0.024123 0.987397 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0839(3) -0.0094(3) 0.8891(5) 0.0480(16) Uani 1 1 d . U . . .
H39 H 0.046052 -0.040953 0.911906 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2101(3) 0.1415(3) 0.6244(6) 0.0593(19) Uani 1 1 d . U . . .
C41 C 0.2469(4) 0.2022(4) 0.6084(6) 0.070(2) Uani 1 1 d . U . . .
H41 H 0.235690 0.230367 0.631267 0.084 Uiso 1 1 calc R U . . .
C42 C 0.3012(4) 0.2227(4) 0.5580(8) 0.087(3) Uani 1 1 d . U . . .
H42 H 0.326586 0.264774 0.545557 0.105 Uiso 1 1 calc R U . . .
C43 C 0.3180(4) 0.1816(4) 0.5263(8) 0.090(3) Uani 1 1 d . U . . .
H43 H 0.355314 0.195584 0.493436 0.108 Uiso 1 1 calc R U . . .
C44 C 0.2805(4) 0.1204(4) 0.5427(7) 0.083(3) Uani 1 1 d . U . . .
H44 H 0.291723 0.092103 0.520887 0.100 Uiso 1 1 calc R U . . .
C45 C 0.2271(4) 0.1009(4) 0.5905(6) 0.072(2) Uani 1 1 d . U . . .
H45 H 0.201131 0.058724 0.600809 0.087 Uiso 1 1 calc R U . . .
C46 C 0.1315(3) 0.1727(4) 0.7287(6) 0.0612(19) Uani 1 1 d . U . . .
C47 C 0.0853(4) 0.1846(4) 0.6950(7) 0.068(2) Uani 1 1 d . U . . .
H47 H 0.059177 0.161309 0.644307 0.082 Uiso 1 1 calc R U . . .
C48 C 0.0792(5) 0.2302(4) 0.7367(8) 0.084(3) Uani 1 1 d . U . . .
H48 H 0.047689 0.237171 0.716113 0.101 Uiso 1 1 calc R U . . .
C49 C 0.1173(5) 0.2650(4) 0.8064(7) 0.079(2) Uani 1 1 d . U . . .
H49 H 0.113072 0.296997 0.833068 0.095 Uiso 1 1 calc R U . . .
C50 C 0.1622(4) 0.2546(4) 0.8392(6) 0.067(2) Uani 1 1 d . U . . .
H50 H 0.188547 0.279417 0.888499 0.080 Uiso 1 1 calc R U . . .
C51 C 0.1694(4) 0.2091(3) 0.8019(6) 0.0611(19) Uani 1 1 d . U . . .
H51 H 0.200355 0.202213 0.825800 0.073 Uiso 1 1 calc R U . . .
C52 C 0.3183(7) 0.3432(5) 0.1617(9) 0.120(4) Uani 1 1 d . U . . .
H52A H 0.299734 0.330438 0.097581 0.144 Uiso 1 1 calc R U . . .
H52B H 0.338453 0.319552 0.177018 0.144 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37398(19) 0.42168(16) 0.1582(2) 0.1258(11) Uani 1 1 d . U . . .
Cl2 Cl 0.26183(14) 0.32628(12) 0.2446(3) 0.1160(11) Uani 1 1 d . U . . .
P4 P 0.3372(4) 0.2627(4) -0.0649(7) 0.065(2) Uani 0.663(19) 1 d D U P B 1
F1 F 0.3829(6) 0.3328(4) -0.0699(9) 0.094(3) Uani 0.663(19) 1 d D U P B 1
F2 F 0.3904(6) 0.2511(7) -0.0960(11) 0.083(4) Uani 0.663(19) 1 d D U P B 1
F3 F 0.3549(9) 0.2629(9) 0.0445(9) 0.089(6) Uani 0.663(19) 1 d D U P B 1
F4 F 0.2847(4) 0.2752(7) -0.0352(7) 0.088(4) Uani 0.663(19) 1 d D U P B 1
F5 F 0.3198(6) 0.2627(9) -0.1727(8) 0.102(5) Uani 0.663(19) 1 d D U P B 1
F6 F 0.2911(7) 0.1933(5) -0.0576(10) 0.120(5) Uani 0.663(19) 1 d D U P B 1
P4' P 0.3372(7) 0.2517(8) -0.0587(13) 0.062(4) Uani 0.337(19) 1 d D U P B 2
F1' F 0.3502(14) 0.3174(11) -0.0742(17) 0.102(6) Uani 0.337(19) 1 d D U P B 2
F2' F 0.4047(8) 0.2736(12) -0.090(2) 0.076(7) Uani 0.337(19) 1 d D U P B 2
F3' F 0.3600(12) 0.2679(14) 0.0493(14) 0.058(8) Uani 0.337(19) 1 d D U P B 2
F4' F 0.2702(7) 0.2321(14) -0.0275(13) 0.093(7) Uani 0.337(19) 1 d D U P B 2
F5' F 0.3143(12) 0.2351(10) -0.1653(14) 0.076(6) Uani 0.337(19) 1 d D U P B 2
F6' F 0.3223(12) 0.1849(7) -0.0449(15) 0.094(6) Uani 0.337(19) 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 Cu2 2.7773(18) 2_655 ?
Cu1 Cu2 2.7773(18) . ?
Cu1 Cu2 2.7773(18) 3_665 ?
Cu1 HA 1.639(12) . ?
Cu1 N1 2.137(5) 3_665 ?
Cu1 N1 2.137(5) . ?
Cu1 N1 2.137(5) 2_655 ?
Cu2 Cu2 2.5576(18) 2_655 ?
Cu2 Cu2 2.5576(18) 3_665 ?
Cu2 Cu3 2.5936(15) . ?
Cu2 Cu3 2.5945(16) 3_665 ?
Cu2 HA 1.640(5) . ?
Cu2 HB 1.485(14) . ?
Cu2 H 1.59(4) . ?
Cu2 HC 1.71(5) . ?
Cu2 P1 2.197(2) . ?
Cu3 Cu3 2.5420(19) 2_655 ?
Cu3 Cu3 2.5420(19) 3_665 ?
Cu3 Cu4 2.8155(19) . ?
Cu3 H 1.59(4) . ?
Cu3 HC 1.70(5) . ?
Cu3 HD 1.649(5) . ?
Cu3 P2 2.194(2) . ?
Cu4 HD 1.650(12) . ?
Cu4 N2 2.111(6) 3_665 ?
Cu4 N2 2.111(5) 2_655 ?
Cu4 N2 2.111(6) . ?
Cu5 Cu6 2.835(2) . ?
Cu5 Cu6 2.835(2) 3 ?
Cu5 Cu6 2.835(2) 2 ?
Cu5 HE 1.81(12) . ?
Cu5 N3 2.115(6) . ?
Cu5 N3 2.115(6) 3 ?
Cu5 N3 2.115(6) 2 ?
Cu6 Cu6 2.5564(18) 3 ?
Cu6 Cu6 2.6202(19) 6_556 ?
Cu6 Cu6 2.6202(19) 5_556 ?
Cu6 Cu6 2.5563(18) 2 ?
Cu6 HE 1.60(5) . ?
Cu6 HF 1.63(4) . ?
Cu6 P3 2.193(2) . ?
P1 C1 1.844(7) . ?
P1 C6 1.821(7) . ?
P1 C12 1.767(14) . ?
P1 C12' 1.91(3) . ?
P2 C18 1.847(8) . ?
P2 C23 1.811(8) . ?
P2 C29 1.813(8) . ?
P3 C35 1.851(7) . ?
P3 C40 1.816(8) . ?
P3 C46 1.810(9) . ?
N1 C1 1.344(8) . ?
N1 C5 1.349(8) . ?
N2 C18 1.350(9) . ?
N2 C22 1.345(9) . ?
N3 C35 1.356(8) . ?
N3 C39 1.339(8) . ?
C1 C2 1.380(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(11) . ?
C6 C11 1.392(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.354(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(14) . ?
C12 C17 1.384(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.36(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.411(15) . ?
C17 H17 0.9500 . ?
C12' C13' 1.40(2) . ?
C12' C17' 1.39(2) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.37(2) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.36(3) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.36(3) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.41(2) . ?
C17' H17' 0.9500 . ?
C18 C19 1.370(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(11) . ?
C23 C28 1.395(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.351(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(11) . ?
C29 C34 1.396(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.401(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.358(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(11) . ?
C40 C45 1.391(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.434(11) . ?
C46 C51 1.394(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.348(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(11) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 Cl1 1.783(13) . ?
C52 Cl2 1.726(15) . ?
P4 F1 1.571(10) . ?
P4 F2 1.586(9) . ?
P4 F3 1.594(9) . ?
P4 F4 1.577(9) . ?
P4 F5 1.571(9) . ?
P4 F6 1.562(11) . ?
P4' F1' 1.551(15) . ?
P4' F2' 1.581(14) . ?
P4' F3' 1.596(14) . ?
P4' F4' 1.582(14) . ?
P4' F5' 1.580(14) . ?
P4' F6' 1.560(16) . ?

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
Cu2 Cu1 Cu2 54.83(5) 3_665 . ?
Cu2 Cu1 Cu2 54.83(5) 2_655 . ?
Cu2 Cu1 Cu2 54.83(5) 3_665 2_655 ?
Cu2 Cu1 HA 32.12(3) 2_655 . ?
Cu2 Cu1 HA 32.12(3) 3_665 . ?
Cu2 Cu1 HA 32.12(3) . . ?
N1 Cu1 Cu2 108.79(14) 3_665 2_655 ?
N1 Cu1 Cu2 88.26(13) 3_665 3_665 ?
N1 Cu1 Cu2 88.26(14) 2_655 2_655 ?
N1 Cu1 Cu2 142.98(14) 3_665 . ?
N1 Cu1 Cu2 142.98(14) 2_655 3_665 ?
N1 Cu1 Cu2 108.79(14) . 3_665 ?
N1 Cu1 Cu2 142.98(14) . 2_655 ?
N1 Cu1 Cu2 88.26(13) . . ?
N1 Cu1 Cu2 108.79(14) 2_655 . ?
N1 Cu1 HA 115.41(14) . . ?
N1 Cu1 HA 115.41(14) 2_655 . ?
N1 Cu1 HA 115.41(14) 3_665 . ?
N1 Cu1 N1 102.94(16) 2_655 . ?
N1 Cu1 N1 102.93(17) 3_665 2_655 ?
N1 Cu1 N1 102.93(17) 3_665 . ?
Cu1 Cu2 HA 32.1(4) . . ?
Cu1 Cu2 HB 64(5) . . ?
Cu1 Cu2 H 149(3) . . ?
Cu1 Cu2 HC 92.6(5) . . ?
Cu2 Cu2 Cu1 62.58(2) 2_655 . ?
Cu2 Cu2 Cu1 62.58(2) 3_665 . ?
Cu2 Cu2 Cu2 60.0 2_655 3_665 ?
Cu2 Cu2 Cu3 60.45(4) 3_665 3_665 ?
Cu2 Cu2 Cu3 89.84(3) 3_665 . ?
Cu2 Cu2 Cu3 89.82(3) 2_655 3_665 ?
Cu2 Cu2 Cu3 60.48(4) 2_655 . ?
Cu2 Cu2 HA 38.8(2) 3_665 . ?
Cu2 Cu2 HA 38.8(2) 2_655 . ?
Cu2 Cu2 HB 30.5(9) 2_655 . ?
Cu2 Cu2 HB 30.5(9) 3_665 . ?
Cu2 Cu2 H 91(3) 3_665 . ?
Cu2 Cu2 H 91(3) 2_655 . ?
Cu2 Cu2 HC 41.6(19) 2_655 . ?
Cu2 Cu2 HC 99(3) 3_665 . ?
Cu3 Cu2 Cu1 123.01(5) 3_665 . ?
Cu3 Cu2 Cu1 123.05(5) . . ?
Cu3 Cu2 Cu3 58.68(5) . 3_665 ?
Cu3 Cu2 HA 95.8(3) . . ?
Cu3 Cu2 HA 95.7(3) 3_665 . ?
Cu3 Cu2 HB 68(4) . . ?
Cu3 Cu2 HB 68(4) 3_665 . ?
Cu3 Cu2 H 35.4(19) . . ?
Cu3 Cu2 H 35.3(19) 3_665 . ?
Cu3 Cu2 HC 97(3) 3_665 . ?
Cu3 Cu2 HC 40(2) . . ?
HA Cu2 HB 32(5) . . ?
HA Cu2 H 117(3) . . ?
HA Cu2 HC 78.9(14) . . ?
HB Cu2 H 86(6) . . ?
HB Cu2 HC 68(3) . . ?
H Cu2 HC 75(2) . . ?
P1 Cu2 Cu1 84.07(6) . . ?
P1 Cu2 Cu2 130.46(7) . 3_665 ?
P1 Cu2 Cu2 135.41(7) . 2_655 ?
P1 Cu2 Cu3 139.68(7) . . ?
P1 Cu2 Cu3 134.49(8) . 3_665 ?
P1 Cu2 HA 116.1(4) . . ?
P1 Cu2 HB 148(5) . . ?
P1 Cu2 H 126(3) . . ?
P1 Cu2 HC 120(3) . . ?
Cu2 Cu3 Cu2 59.07(5) . 2_655 ?
Cu2 Cu3 Cu4 123.80(5) . . ?
Cu2 Cu3 Cu4 123.77(5) 2_655 . ?
Cu2 Cu3 H 90(3) 2_655 . ?
Cu2 Cu3 H 35.3(19) . . ?
Cu2 Cu3 HC 41(2) 2_655 . ?
Cu2 Cu3 HC 41(2) . . ?
Cu2 Cu3 HD 97.2(3) 2_655 . ?
Cu2 Cu3 HD 97.2(3) . . ?
Cu3 Cu3 Cu2 60.68(4) 3_665 . ?
Cu3 Cu3 Cu2 90.18(3) 2_655 . ?
Cu3 Cu3 Cu2 60.64(4) 2_655 2_655 ?
Cu3 Cu3 Cu2 90.16(3) 3_665 2_655 ?
Cu3 Cu3 Cu3 60.0 3_665 2_655 ?
Cu3 Cu3 Cu4 63.16(2) 2_655 . ?
Cu3 Cu3 Cu4 63.16(2) 3_665 . ?
Cu3 Cu3 H 92(3) 2_655 . ?
Cu3 Cu3 H 37.0(18) 3_665 . ?
Cu3 Cu3 HC 99(3) 2_655 . ?
Cu3 Cu3 HC 99(3) 3_665 . ?
Cu3 Cu3 HD 39.6(2) 3_665 . ?
Cu3 Cu3 HD 39.6(2) 2_655 . ?
Cu4 Cu3 H 93.6(5) . . ?
Cu4 Cu3 HC 159(3) . . ?
Cu4 Cu3 HD 31.4(4) . . ?
H Cu3 HC 75(2) . . ?
H Cu3 HD 76.2(14) . . ?
HC Cu3 HD 128(3) . . ?
P2 Cu3 Cu2 140.00(7) . 2_655 ?
P2 Cu3 Cu2 135.72(8) . . ?
P2 Cu3 Cu3 129.83(7) . 3_665 ?
P2 Cu3 Cu3 133.72(7) . 2_655 ?
P2 Cu3 Cu4 81.77(6) . . ?
P2 Cu3 H 121(3) . . ?
P2 Cu3 HC 119(3) . . ?
P2 Cu3 HD 113.2(4) . . ?
Cu3 Cu4 Cu3 53.67(5) 2_655 3_665 ?
Cu3 Cu4 Cu3 53.67(5) 2_655 . ?
Cu3 Cu4 Cu3 53.67(5) 3_665 . ?
Cu3 Cu4 HD 31.42(3) 2_655 . ?
Cu3 Cu4 HD 31.42(3) . . ?
Cu3 Cu4 HD 31.42(3) 3_665 . ?
N2 Cu4 Cu3 107.88(15) 2_655 . ?
N2 Cu4 Cu3 88.91(16) 3_665 3_665 ?
N2 Cu4 Cu3 142.56(17) . 2_655 ?
N2 Cu4 Cu3 142.56(17) 3_665 . ?
N2 Cu4 Cu3 107.88(15) 3_665 2_655 ?
N2 Cu4 Cu3 88.91(16) . . ?
N2 Cu4 Cu3 88.91(16) 2_655 2_655 ?
N2 Cu4 Cu3 142.56(17) 2_655 3_665 ?
N2 Cu4 Cu3 107.88(15) . 3_665 ?
N2 Cu4 HD 115.00(16) 2_655 . ?
N2 Cu4 HD 115.00(16) 3_665 . ?
N2 Cu4 HD 115.00(16) . . ?
N2 Cu4 N2 103.42(19) 2_655 . ?
N2 Cu4 N2 103.42(19) 3_665 . ?
N2 Cu4 N2 103.41(19) 2_655 3_665 ?
Cu6 Cu5 Cu6 53.59(5) 2 3 ?
Cu6 Cu5 Cu6 53.60(5) . 3 ?
Cu6 Cu5 Cu6 53.59(5) 2 . ?
Cu6 Cu5 HE 31.37(3) 3 . ?
Cu6 Cu5 HE 31.37(3) 2 . ?
Cu6 Cu5 HE 31.37(3) . . ?
N3 Cu5 Cu6 142.05(17) . 2 ?
N3 Cu5 Cu6 88.52(16) 2 2 ?
N3 Cu5 Cu6 108.35(16) 3 2 ?
N3 Cu5 Cu6 108.35(16) 2 . ?
N3 Cu5 Cu6 142.05(17) 3 . ?
N3 Cu5 Cu6 88.52(16) . . ?
N3 Cu5 Cu6 88.52(16) 3 3 ?
N3 Cu5 Cu6 142.05(17) 2 3 ?
N3 Cu5 Cu6 108.35(15) . 3 ?
N3 Cu5 HE 114.88(16) 2 . ?
N3 Cu5 HE 114.88(16) 3 . ?
N3 Cu5 HE 114.88(16) . . ?
N3 Cu5 N3 103.57(19) . 3 ?
N3 Cu5 N3 103.57(19) . 2 ?
N3 Cu5 N3 103.57(19) 3 2 ?
Cu5 Cu6 HE 36(4) . . ?
Cu5 Cu6 HF 154(3) . . ?
Cu6 Cu6 Cu5 123.98(4) 6_556 . ?
Cu6 Cu6 Cu5 63.20(2) 3 . ?
Cu6 Cu6 Cu5 123.98(4) 5_556 . ?
Cu6 Cu6 Cu5 63.20(2) 2 . ?
Cu6 Cu6 Cu6 60.80(3) 3 5_556 ?
Cu6 Cu6 Cu6 60.0 2 3 ?
Cu6 Cu6 Cu6 58.39(6) 5_556 6_556 ?
Cu6 Cu6 Cu6 60.80(3) 2 6_556 ?
Cu6 Cu6 Cu6 90.0 3 6_556 ?
Cu6 Cu6 Cu6 90.0 2 5_556 ?
Cu6 Cu6 HE 37(2) 2 . ?
Cu6 Cu6 HE 93(3) 5_556 . ?
Cu6 Cu6 HE 37(2) 3 . ?
Cu6 Cu6 HE 93(3) 6_556 . ?
Cu6 Cu6 HF 94(3) 3 . ?
Cu6 Cu6 HF 37.0(19) 6_556 . ?
Cu6 Cu6 HF 37.1(19) 5_556 . ?
Cu6 Cu6 HF 94(3) 2 . ?
HE Cu6 HF 118(5) . . ?
P3 Cu6 Cu5 81.79(6) . . ?
P3 Cu6 Cu6 139.45(7) . 6_556 ?
P3 Cu6 Cu6 136.59(7) . 5_556 ?
P3 Cu6 Cu6 130.53(7) . 3 ?
P3 Cu6 Cu6 133.17(7) . 2 ?
P3 Cu6 HE 118(4) . . ?
P3 Cu6 HF 124(3) . . ?
C1 P1 Cu2 111.2(2) . . ?
C1 P1 C12' 98.0(19) . . ?
C6 P1 Cu2 113.5(2) . . ?
C6 P1 C1 105.1(3) . . ?
C6 P1 C12' 101.8(19) . . ?
C12 P1 Cu2 114.6(5) . . ?
C12 P1 C1 103.8(8) . . ?
C12 P1 C6 107.7(9) . . ?
C12' P1 Cu2 124.8(10) . . ?
C18 P2 Cu3 113.5(2) . . ?
C23 P2 Cu3 111.8(3) . . ?
C23 P2 C18 102.8(4) . . ?
C23 P2 C29 106.9(3) . . ?
C29 P2 Cu3 116.5(3) . . ?
C29 P2 C18 104.1(3) . . ?
C35 P3 Cu6 113.8(2) . . ?
C40 P3 Cu6 112.8(3) . . ?
C40 P3 C35 104.0(3) . . ?
C46 P3 Cu6 116.4(3) . . ?
C46 P3 C35 102.8(4) . . ?
C46 P3 C40 105.7(3) . . ?
C1 N1 Cu1 125.8(4) . . ?
C1 N1 C5 116.9(5) . . ?
C5 N1 Cu1 117.0(4) . . ?
C18 N2 Cu4 125.0(5) . . ?
C22 N2 Cu4 118.6(5) . . ?
C22 N2 C18 116.5(6) . . ?
C35 N3 Cu5 125.3(5) . . ?
C39 N3 Cu5 117.7(5) . . ?
C39 N3 C35 117.1(6) . . ?
N1 C1 P1 114.2(5) . . ?
N1 C1 C2 122.1(6) . . ?
C2 C1 P1 123.7(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 P1 118.5(5) . . ?
C7 C6 C11 119.5(7) . . ?
C11 C6 P1 121.5(6) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(8) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(8) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 118.9(8) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 P1 118.4(11) . . ?
C17 C12 P1 123.3(10) . . ?
C17 C12 C13 118.2(12) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(14) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.5(15) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(15) . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 121.2(14) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C13' C12' P1 121(2) . . ?
C17' C12' P1 121.7(19) . . ?
C17' C12' C13' 117(2) . . ?
C12' C13' H13' 119.0 . . ?
C14' C13' C12' 122(2) . . ?
C14' C13' H13' 119.0 . . ?
C13' C14' H14' 119.8 . . ?
C15' C14' C13' 120(3) . . ?
C15' C14' H14' 119.8 . . ?
C14' C15' H15' 120.2 . . ?
C14' C15' C16' 120(2) . . ?
C16' C15' H15' 120.2 . . ?
C15' C16' H16' 119.4 . . ?
C15' C16' C17' 121(2) . . ?
C17' C16' H16' 119.4 . . ?
C12' C17' C16' 119(2) . . ?
C12' C17' H17' 120.4 . . ?
C16' C17' H17' 120.4 . . ?
N2 C18 P2 114.0(5) . . ?
N2 C18 C19 123.2(7) . . ?
C19 C18 P2 122.8(6) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(7) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(7) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(7) . . ?
C22 C21 H21 120.8 . . ?
N2 C22 C21 124.4(7) . . ?
N2 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
C24 C23 P2 123.5(6) . . ?
C24 C23 C28 118.1(8) . . ?
C28 C23 P2 117.9(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(9) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(9) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(8) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 P2 123.0(6) . . ?
C30 C29 C34 119.6(8) . . ?
C34 C29 P2 117.4(6) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(8) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(9) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(9) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 119.4(9) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N3 C35 P3 113.9(5) . . ?
N3 C35 C36 122.1(7) . . ?
C36 C35 P3 124.0(6) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 121.3 . . ?
C38 C37 C36 117.5(7) . . ?
C38 C37 H37 121.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(7) . . ?
C39 C38 H38 120.3 . . ?
N3 C39 C38 122.8(7) . . ?
N3 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C41 C40 P3 123.3(6) . . ?
C41 C40 C45 119.5(7) . . ?
C45 C40 P3 116.9(6) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.7(8) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(8) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(8) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(9) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(8) . . ?
C44 C45 H45 119.3 . . ?
C47 C46 P3 118.1(7) . . ?
C51 C46 P3 123.9(6) . . ?
C51 C46 C47 118.0(8) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(9) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(9) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(9) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(9) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(8) . . ?
C50 C51 H51 119.9 . . ?
H52A C52 H52B 107.7 . . ?
Cl1 C52 H52A 108.9 . . ?
Cl1 C52 H52B 108.9 . . ?
Cl2 C52 H52A 108.9 . . ?
Cl2 C52 H52B 108.9 . . ?
Cl2 C52 Cl1 113.2(7) . . ?
F1 P4 F2 89.0(7) . . ?
F1 P4 F3 89.5(8) . . ?
F1 P4 F4 90.2(7) . . ?
F1 P4 F5 90.4(8) . . ?
F2 P4 F3 89.8(8) . . ?
F4 P4 F2 179.0(9) . . ?
F4 P4 F3 90.7(8) . . ?
F5 P4 F2 90.3(7) . . ?
F5 P4 F3 179.8(10) . . ?
F5 P4 F4 89.2(7) . . ?
F6 P4 F1 178.5(8) . . ?
F6 P4 F2 92.1(9) . . ?
F6 P4 F3 89.5(8) . . ?
F6 P4 F4 88.7(7) . . ?
F6 P4 F5 90.6(8) . . ?
F1' P4' F2' 88.5(13) . . ?
F1' P4' F3' 90.0(13) . . ?
F1' P4' F4' 89.6(14) . . ?
F1' P4' F5' 90.4(13) . . ?
F1' P4' F6' 178.2(15) . . ?
F2' P4' F3' 88.9(12) . . ?
F2' P4' F4' 178.1(16) . . ?
F4' P4' F3' 90.9(12) . . ?
F5' P4' F2' 91.4(12) . . ?
F5' P4' F3' 179.5(19) . . ?
F5' P4' F4' 88.9(12) . . ?
F6' P4' F2' 92.7(13) . . ?
F6' P4' F3' 91.4(13) . . ?
F6' P4' F4' 89.2(13) . . ?
F6' P4' F5' 88.2(12) . . ?

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 N1 C1 P1 8.6(7) . . . . ?
Cu1 N1 C1 C2 -171.0(5) . . . . ?
Cu1 N1 C5 C4 172.4(5) . . . . ?
Cu2 P1 C1 N1 -38.3(5) . . . . ?
Cu2 P1 C1 C2 141.3(5) . . . . ?
Cu2 P1 C6 C7 -54.8(6) . . . . ?
Cu2 P1 C6 C11 117.2(6) . . . . ?
Cu2 P1 C12 C13 -13(2) . . . . ?
Cu2 P1 C12 C17 162.7(16) . . . . ?
Cu3 P2 C18 N2 33.8(6) . . . . ?
Cu3 P2 C18 C19 -144.9(6) . . . . ?
Cu3 P2 C23 C24 -115.3(7) . . . . ?
Cu3 P2 C23 C28 56.9(7) . . . . ?
Cu3 P2 C29 C30 -168.6(5) . . . . ?
Cu3 P2 C29 C34 10.7(7) . . . . ?
Cu4 N2 C18 P2 0.3(7) . . . . ?
Cu4 N2 C18 C19 179.0(6) . . . . ?
Cu4 N2 C22 C21 -178.0(6) . . . . ?
Cu5 N3 C35 P3 -1.0(7) . . . . ?
Cu5 N3 C35 C36 -179.0(5) . . . . ?
Cu5 N3 C39 C38 178.1(5) . . . . ?
Cu6 P3 C35 N3 -33.4(6) . . . . ?
Cu6 P3 C35 C36 144.6(6) . . . . ?
Cu6 P3 C40 C41 113.7(7) . . . . ?
Cu6 P3 C40 C45 -59.6(7) . . . . ?
Cu6 P3 C46 C47 -5.5(7) . . . . ?
Cu6 P3 C46 C51 171.8(6) . . . . ?
P1 C1 C2 C3 179.2(5) . . . . ?
P1 C6 C7 C8 172.2(6) . . . . ?
P1 C6 C11 C10 -170.3(6) . . . . ?
P1 C12 C13 C14 177.9(14) . . . . ?
P1 C12 C17 C16 -179.4(15) . . . . ?
P1 C12' C13' C14' 179(4) . . . . ?
P1 C12' C17' C16' -175(3) . . . . ?
P2 C18 C19 C20 178.5(6) . . . . ?
P2 C23 C24 C25 172.6(7) . . . . ?
P2 C23 C28 C27 -175.6(7) . . . . ?
P2 C29 C30 C31 179.9(6) . . . . ?
P2 C29 C34 C33 179.7(6) . . . . ?
P3 C35 C36 C37 -177.1(6) . . . . ?
P3 C40 C41 C42 -173.1(8) . . . . ?
P3 C40 C45 C44 174.7(8) . . . . ?
P3 C46 C47 C48 176.2(6) . . . . ?
P3 C46 C51 C50 -177.5(6) . . . . ?
N1 C1 C2 C3 -1.2(11) . . . . ?
N2 C18 C19 C20 -0.1(12) . . . . ?
N3 C35 C36 C37 0.8(12) . . . . ?
C1 P1 C6 C7 67.0(6) . . . . ?
C1 P1 C6 C11 -121.0(6) . . . . ?
C1 P1 C12 C13 -134.9(17) . . . . ?
C1 P1 C12 C17 41(2) . . . . ?
C1 N1 C5 C4 -1.5(9) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?
C5 N1 C1 P1 -178.1(4) . . . . ?
C5 N1 C1 C2 2.3(9) . . . . ?
C6 P1 C1 N1 -161.5(5) . . . . ?
C6 P1 C1 C2 18.1(7) . . . . ?
C6 P1 C12 C13 114.0(17) . . . . ?
C6 P1 C12 C17 -70(2) . . . . ?
C6 C7 C8 C9 -1.7(12) . . . . ?
C7 C6 C11 C10 1.6(10) . . . . ?
C7 C8 C9 C10 1.7(12) . . . . ?
C8 C9 C10 C11 0.0(12) . . . . ?
C9 C10 C11 C6 -1.7(11) . . . . ?
C11 C6 C7 C8 0.1(11) . . . . ?
C12 P1 C1 N1 85.5(8) . . . . ?
C12 P1 C1 C2 -94.9(9) . . . . ?
C12 P1 C6 C7 177.2(8) . . . . ?
C12 P1 C6 C11 -10.8(9) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C12 C17 C16 -3(3) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -4(2) . . . . ?
C15 C16 C17 C12 4(2) . . . . ?
C17 C12 C13 C14 2(3) . . . . ?
C12' P1 C1 N1 93.9(16) . . . . ?
C12' P1 C1 C2 -86.5(17) . . . . ?
C12' P1 C6 C7 168.7(16) . . . . ?
C12' P1 C6 C11 -19.3(16) . . . . ?
C12' C13' C14' C15' -5(7) . . . . ?
C13' C12' C17' C16' 2(8) . . . . ?
C13' C14' C15' C16' 2(6) . . . . ?
C14' C15' C16' C17' 2(5) . . . . ?
C15' C16' C17' C12' -4(6) . . . . ?
C17' C12' C13' C14' 2(8) . . . . ?
C18 P2 C23 C24 122.6(7) . . . . ?
C18 P2 C23 C28 -65.2(7) . . . . ?
C18 P2 C29 C30 -42.8(7) . . . . ?
C18 P2 C29 C34 136.6(6) . . . . ?
C18 N2 C22 C21 1.3(10) . . . . ?
C18 C19 C20 C21 -0.6(11) . . . . ?
C19 C20 C21 C22 1.6(11) . . . . ?
C20 C21 C22 N2 -2.0(11) . . . . ?
C22 N2 C18 P2 -178.9(5) . . . . ?
C22 N2 C18 C19 -0.2(10) . . . . ?
C23 P2 C18 N2 154.8(5) . . . . ?
C23 P2 C18 C19 -23.9(7) . . . . ?
C23 P2 C29 C30 65.5(7) . . . . ?
C23 P2 C29 C34 -115.1(6) . . . . ?
C23 C24 C25 C26 1.0(15) . . . . ?
C24 C23 C28 C27 -3.1(13) . . . . ?
C24 C25 C26 C27 0.0(16) . . . . ?
C25 C26 C27 C28 -2.6(15) . . . . ?
C26 C27 C28 C23 4.1(14) . . . . ?
C28 C23 C24 C25 0.5(13) . . . . ?
C29 P2 C18 N2 -93.9(6) . . . . ?
C29 P2 C18 C19 87.4(7) . . . . ?
C29 P2 C23 C24 13.3(8) . . . . ?
C29 P2 C23 C28 -174.5(7) . . . . ?
C29 C30 C31 C32 -0.1(13) . . . . ?
C30 C29 C34 C33 -0.9(12) . . . . ?
C30 C31 C32 C33 -0.1(14) . . . . ?
C31 C32 C33 C34 -0.2(14) . . . . ?
C32 C33 C34 C29 0.7(13) . . . . ?
C34 C29 C30 C31 0.6(11) . . . . ?
C35 P3 C40 C41 -122.5(8) . . . . ?
C35 P3 C40 C45 64.1(7) . . . . ?
C35 P3 C46 C47 -130.6(6) . . . . ?
C35 P3 C46 C51 46.7(7) . . . . ?
C35 N3 C39 C38 -0.7(10) . . . . ?
C35 C36 C37 C38 -0.3(12) . . . . ?
C36 C37 C38 C39 -0.7(11) . . . . ?
C37 C38 C39 N3 1.2(11) . . . . ?
C39 N3 C35 P3 177.7(5) . . . . ?
C39 N3 C35 C36 -0.3(10) . . . . ?
C40 P3 C35 N3 -156.6(5) . . . . ?
C40 P3 C35 C36 21.4(7) . . . . ?
C40 P3 C46 C47 120.6(6) . . . . ?
C40 P3 C46 C51 -62.1(8) . . . . ?
C40 C41 C42 C43 -1.3(16) . . . . ?
C41 C40 C45 C44 1.1(14) . . . . ?
C41 C42 C43 C44 1.4(17) . . . . ?
C42 C43 C44 C45 -0.3(17) . . . . ?
C43 C44 C45 C40 -0.9(16) . . . . ?
C45 C40 C41 C42 0.0(14) . . . . ?
C46 P3 C35 N3 93.4(6) . . . . ?
C46 P3 C35 C36 -88.6(7) . . . . ?
C46 P3 C40 C41 -14.6(9) . . . . ?
C46 P3 C40 C45 172.0(7) . . . . ?
C46 C47 C48 C49 2.3(13) . . . . ?
C47 C46 C51 C50 -0.2(12) . . . . ?
C47 C48 C49 C50 -1.8(15) . . . . ?
C48 C49 C50 C51 0.3(14) . . . . ?
C49 C50 C51 C46 0.7(13) . . . . ?
C51 C46 C47 C48 -1.3(12) . . . . ?

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

data_2e-m
_database_code_depnum_ccdc_archive 'CCDC 2039345'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H57 Cu4 N6 P4 S2, 1.25(C H2 Cl2), F6 P'
_chemical_formula_sum            'C71.25 H59.50 Cl2.50 Cu4 F6 N6 P5 S2'
_chemical_formula_weight         1675.50
_chemical_absolute_configuration ?
_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 0.0181 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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.1572(2)
_cell_length_b                   16.6001(2)
_cell_length_c                   34.5546(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7547.10(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20584
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.1820
_cell_measurement_theta_min      2.9800
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    4.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47203
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            43339
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.032
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -36.00   0.50    0.10    --  -46.81 -42.00  87.00  168
  2  ω   -125.00 -76.00   0.50    0.40    --  -88.50 -87.00-112.00   98
  3  ω    104.00 160.00   0.50    0.40    --  110.00 103.00  96.00  112
  4  ω     39.00 123.00   0.50    0.40    --  110.00 -42.00  87.00  168
  5  ω   -120.00 -72.00   0.50    0.10    --  -46.81-125.00  60.00   96
  6  ω   -115.00 -70.00   0.50    0.10    --  -46.81-125.00-120.00   90
  7  ω   -118.00 -93.00   0.50    0.10    --  -46.81-125.00  30.00   50
  8  ω   -117.00 -92.00   0.50    0.10    --  -46.81-125.00   0.00   50
  9  ω     33.00  95.00   0.50    0.10    --   46.81-125.00  30.00  124
 10  ω     58.00 125.00   0.50    0.40    --  110.00 -30.00 -90.00  134
 11  ω     58.00  85.00   0.50    0.40    --  110.00 -94.00  90.00   54
 12  ω     40.00  83.00   0.50    0.40    --  110.00-125.00 -60.00   86
 13  ω    121.00 148.00   0.50    0.40    --  110.00  87.00   5.00   54
 14  ω     39.00 100.00   0.50    0.40    --  110.00-125.00   0.00  122
 15  ω     96.00 175.00   0.50    0.40    --  110.00  45.00 -90.00  158
 16  ω     39.00 128.00   0.50    0.40    --  110.00 -61.00 -30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                14130
_reflns_number_total             15446
_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 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 
;
 Flack x determined using 5733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15446
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.059
_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)+(0.0952P)²+12.8730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3-C70
 1.73 with sigma of 0.02
 C70-Cl4
 1.73 with sigma of 0.02
 Cu4-H \\sim Cu3-H \\sim Cu2-H \\sim Cu1-H
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl3(0.25) Cl4(0.25) C70(0.25) H70A(0.25) H70B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C53(H53), C64(H64), C61(H61), C47(H47), C38(H38), C11(H11),
 C20(H20), C60(H60), C2(H2), C30(H30), C59(H59), C51(H51), C41(H41), C57(H57),
 C33(H33), C10(H10), C54(H54), C65(H65), C58(H58), C4(H4), C48(H48), C19(H19),
 C55(H55), C68(H68), C44(H44), C13(H13), C1(H1), C37(H37), C9(H9), C43(H43),
 C67(H67), C26(H26), C7(H7), C34(H34), C32(H32), C18(H18), C42(H42), C49(H49),
 C66(H66), C45(H45), C14(H14), C31(H31), C8(H8), C27(H27), C24(H24), C25(H25),
 C36(H36), C35(H35), C50(H50), C56(H56), C3(H3), C15(H15), C28(H28), C16(H16),
 C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_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 0.68116(7) 0.71245(6) 0.69155(3) 0.0233(2) Uani 1 1 d D . . . .
Cu2 Cu 0.72291(7) 0.58616(6) 0.63235(3) 0.0254(2) Uani 1 1 d D . . . .
Cu4 Cu 0.76275(7) 0.74026(6) 0.61401(3) 0.0250(2) Uani 1 1 d D . . . .
Cu3 Cu 0.55497(7) 0.69496(6) 0.63467(3) 0.0258(2) Uani 1 1 d D . . . .
S2 S 0.33969(15) 0.76112(13) 0.73046(7) 0.0468(5) Uani 1 1 d . . . . .
S1 S 0.92092(15) 0.56128(15) 0.52595(6) 0.0443(5) Uani 1 1 d . . . . .
P1 P 0.78963(12) 0.53055(10) 0.68519(4) 0.0225(3) Uani 1 1 d . . . . .
P2 P 0.78358(12) 0.81618(9) 0.70115(4) 0.0221(3) Uani 1 1 d . . . . .
P3 P 0.67182(12) 0.80828(10) 0.57000(4) 0.0234(3) Uani 1 1 d . . . . .
P4 P 0.47534(12) 0.58039(10) 0.62171(4) 0.0240(3) Uani 1 1 d . . . . .
N4 N 0.8971(4) 0.7809(3) 0.63917(16) 0.0249(11) Uani 1 1 d . . . . .
N5 N 0.8370(5) 0.6321(3) 0.59031(15) 0.0260(11) Uani 1 1 d . . . . .
N1 N 0.6738(4) 0.6214(3) 0.73226(15) 0.0259(11) Uani 1 1 d . . . . .
N6 N 0.5277(4) 0.7387(3) 0.69509(16) 0.0265(11) Uani 1 1 d . . . . .
N2 N 0.6451(4) 0.5176(4) 0.59157(16) 0.0296(12) Uani 1 1 d . . . . .
N3 N 0.4995(4) 0.8003(4) 0.61221(16) 0.0272(11) Uani 1 1 d . . . . .
C39 C 0.5497(5) 0.8486(4) 0.58737(17) 0.0244(12) Uani 1 1 d . . . . .
C6 C 0.9095(5) 0.5702(4) 0.70370(18) 0.0222(12) Uani 1 1 d . . . . .
C21 C 0.5009(6) 0.4929(5) 0.5513(2) 0.0339(15) Uani 1 1 d . . . . .
H21 H 0.430193 0.499445 0.546770 0.041 Uiso 1 1 calc R U . . .
C53 C 0.6422(5) 0.9265(4) 0.67373(19) 0.0263(13) Uani 1 1 d . . . . .
H53 H 0.593388 0.886537 0.680124 0.032 Uiso 1 1 calc R U . . .
C64 C 0.8234(5) 0.9131(4) 0.76729(19) 0.0296(13) Uani 1 1 d . . . . .
H64 H 0.817613 0.959266 0.751192 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8076(5) 0.4222(4) 0.68506(19) 0.0280(13) Uani 1 1 d . . . . .
C46 C 0.7275(5) 0.8967(4) 0.54696(18) 0.0266(13) Uani 1 1 d . . . . .
C61 C 0.9981(5) 0.8265(4) 0.6925(2) 0.0273(13) Uani 1 1 d . . . . .
H61 H 1.001756 0.841790 0.718923 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5442(5) 0.5251(4) 0.58420(19) 0.0262(13) Uani 1 1 d . . . . .
C52 C 0.7460(5) 0.9136(4) 0.68074(17) 0.0252(12) Uani 1 1 d . . . . .
C63 C 0.8159(5) 0.8362(4) 0.75147(19) 0.0262(13) Uani 1 1 d . . . . .
C71 C 0.4494(5) 0.7490(4) 0.7103(2) 0.0288(13) Uani 1 1 d . . . . .
C47 C 0.6914(5) 0.9277(4) 0.51219(19) 0.0294(14) Uani 1 1 d . . . . .
H47 H 0.640921 0.899240 0.498042 0.035 Uiso 1 1 calc R U . . .
C62 C 0.9058(5) 0.8058(4) 0.67624(18) 0.0255(12) Uani 1 1 d . . . . .
C38 C 0.5071(5) 0.9208(4) 0.57495(19) 0.0298(14) Uani 1 1 d . . . . .
H38 H 0.543830 0.954847 0.557818 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9335(5) 0.5709(4) 0.74328(19) 0.0282(13) Uani 1 1 d . . . . .
H11 H 0.885439 0.551728 0.761616 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5598(6) 0.4514(5) 0.5251(2) 0.0401(17) Uani 1 1 d . . . . .
H20 H 0.531292 0.431476 0.501732 0.048 Uiso 1 1 calc R U . . .
C60 C 1.0851(5) 0.8250(4) 0.6700(2) 0.0328(15) Uani 1 1 d . . . . .
H60 H 1.149211 0.839431 0.680645 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6055(6) 0.5846(5) 0.7939(2) 0.0383(17) Uani 1 1 d . . . . .
H2 H 0.570803 0.600010 0.816877 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2693(5) 0.5314(5) 0.6138(2) 0.0313(14) Uani 1 1 d . . . . .
H30 H 0.286321 0.484294 0.628070 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7082(5) 0.5450(4) 0.72800(19) 0.0257(13) Uani 1 1 d . . . . .
C59 C 1.0762(5) 0.8017(4) 0.6315(2) 0.0329(14) Uani 1 1 d . . . . .
H59 H 1.133933 0.801207 0.614957 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3452(5) 0.5869(4) 0.60399(18) 0.0283(13) Uani 1 1 d . . . . .
C51 C 0.8046(5) 0.9367(4) 0.5668(2) 0.0303(14) Uani 1 1 d . . . . .
H51 H 0.831351 0.914648 0.590094 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6975(5) 0.6929(4) 0.51257(19) 0.0293(13) Uani 1 1 d . . . . .
H41 H 0.766283 0.693769 0.520870 0.035 Uiso 1 1 calc R U . . .
C57 C 0.8164(6) 0.9715(4) 0.67071(19) 0.0287(13) Uani 1 1 d . . . . .
H57 H 0.886525 0.962345 0.675560 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2192(6) 0.6673(5) 0.5714(2) 0.0354(15) Uani 1 1 d . . . . .
H33 H 0.201852 0.713526 0.556570 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0271(6) 0.5997(4) 0.7558(2) 0.0301(14) Uani 1 1 d . . . . .
H10 H 1.042249 0.600577 0.782670 0.036 Uiso 1 1 calc R U . . .
C54 C 0.6121(6) 1.0001(5) 0.6570(2) 0.0362(16) Uani 1 1 d . . . . .
H54 H 0.542083 1.010024 0.652291 0.043 Uiso 1 1 calc R U . . .
C65 C 0.8393(6) 0.9217(4) 0.8065(2) 0.0322(14) Uani 1 1 d . . . . .
H65 H 0.843116 0.974404 0.817190 0.039 Uiso 1 1 calc R U . . .
C58 C 0.9820(5) 0.7794(4) 0.61771(19) 0.0284(13) Uani 1 1 d . . . . .
H58 H 0.976966 0.761971 0.591591 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6897(6) 0.4872(5) 0.7553(2) 0.0331(15) Uani 1 1 d . . . . .
H4 H 0.712048 0.433425 0.751196 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7291(6) 1.0002(5) 0.4981(2) 0.0338(15) Uani 1 1 d . . . . .
H48 H 0.703171 1.022024 0.474675 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6624(6) 0.4393(5) 0.5338(2) 0.0405(18) Uani 1 1 d . . . . .
H19 H 0.704805 0.409158 0.516843 0.049 Uiso 1 1 calc R U . . .
C55 C 0.6831(7) 1.0581(4) 0.6474(2) 0.0349(15) Uani 1 1 d . . . . .
H55 H 0.661857 1.107955 0.636535 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4655(5) 0.5055(4) 0.66028(19) 0.0282(13) Uani 1 1 d . . . . .
C68 C 0.8268(6) 0.7696(4) 0.77580(19) 0.0293(13) Uani 1 1 d . . . . .
H68 H 0.822006 0.716975 0.765208 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6274(5) 0.7449(4) 0.52973(18) 0.0264(13) Uani 1 1 d . . . . .
C44 C 0.4975(6) 0.6880(5) 0.4885(2) 0.0354(16) Uani 1 1 d . . . . .
H44 H 0.428795 0.686000 0.480165 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8857(6) 0.3823(4) 0.7041(2) 0.0334(15) Uani 1 1 d . . . . .
H13 H 0.936194 0.412439 0.717465 0.040 Uiso 1 1 calc R U . . .
C1 C 0.6238(5) 0.6398(4) 0.7651(2) 0.0298(14) Uani 1 1 d . . . . .
H1 H 0.600113 0.693369 0.768488 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4114(6) 0.9430(5) 0.5875(2) 0.0345(15) Uani 1 1 d . . . . .
H37 H 0.381399 0.991823 0.578853 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0986(5) 0.6270(4) 0.7294(2) 0.0312(14) Uani 1 1 d . . . . .
H9 H 1.162850 0.646008 0.738005 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5673(7) 0.6380(5) 0.4723(2) 0.0373(16) Uani 1 1 d . . . . .
H43 H 0.546590 0.600978 0.452911 0.045 Uiso 1 1 calc R U . . .
C67 C 0.8446(6) 0.7788(5) 0.8151(2) 0.0367(16) Uani 1 1 d . . . . .
H67 H 0.853056 0.732845 0.831192 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4397(6) 0.3968(6) 0.7212(2) 0.0420(18) Uani 1 1 d . . . . .
H26 H 0.431597 0.359993 0.742058 0.050 Uiso 1 1 calc R U . . .
C7 C 0.9810(5) 0.5991(4) 0.67731(19) 0.0260(13) Uani 1 1 d . . . . .
H7 H 0.965167 0.600192 0.650492 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3179(6) 0.6539(5) 0.5818(2) 0.0316(14) Uani 1 1 d . . . . .
H34 H 0.369011 0.690727 0.573795 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1440(6) 0.6129(5) 0.5825(2) 0.0377(17) Uani 1 1 d . . . . .
H32 H 0.074953 0.622696 0.576048 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7011(6) 0.4723(5) 0.5676(2) 0.0360(16) Uani 1 1 d . . . . .
H18 H 0.770167 0.462374 0.573974 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6684(6) 0.6400(5) 0.4837(2) 0.0329(15) Uani 1 1 d . . . . .
H42 H 0.716965 0.605597 0.471857 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8047(6) 1.0409(5) 0.5182(2) 0.0348(15) Uani 1 1 d . . . . .
H49 H 0.830425 1.090342 0.508494 0.042 Uiso 1 1 calc R U . . .
C66 C 0.8499(7) 0.8563(5) 0.8308(2) 0.0399(18) Uani 1 1 d . . . . .
H66 H 0.860533 0.863835 0.857762 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5264(6) 0.7421(5) 0.5173(2) 0.0344(15) Uani 1 1 d . . . . .
H45 H 0.477342 0.777050 0.528441 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8906(6) 0.2987(5) 0.7039(2) 0.0382(16) Uani 1 1 d . . . . .
H14 H 0.945786 0.272166 0.716156 0.046 Uiso 1 1 calc R U . . .
C72 C 0.8704(6) 0.6022(5) 0.5641(2) 0.0355(16) Uani 1 1 d . . . . .
C31 C 0.1702(6) 0.5450(5) 0.6029(2) 0.0367(16) Uani 1 1 d . . . . .
H31 H 0.119176 0.506987 0.609636 0.044 Uiso 1 1 calc R U . . .
C8 C 1.0745(5) 0.6262(4) 0.6898(2) 0.0318(14) Uani 1 1 d . . . . .
H8 H 1.123143 0.644485 0.671497 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4614(8) 0.3693(6) 0.6838(3) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.468024 0.313117 0.679141 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4440(6) 0.5318(5) 0.6974(2) 0.0353(15) Uani 1 1 d . . . . .
H24 H 0.438645 0.587966 0.702266 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4302(6) 0.4786(5) 0.7271(2) 0.0405(18) Uani 1 1 d . . . . .
H25 H 0.413917 0.498306 0.752146 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3601(5) 0.8934(5) 0.6129(2) 0.0322(15) Uani 1 1 d . . . . .
H36 H 0.294473 0.907511 0.622100 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4066(5) 0.8220(5) 0.6248(2) 0.0315(14) Uani 1 1 d . . . . .
H35 H 0.371645 0.787650 0.642233 0.038 Uiso 1 1 calc R U . . .
C50 C 0.8425(6) 1.0095(5) 0.5523(2) 0.0326(15) Uani 1 1 d . . . . .
H50 H 0.894311 1.037366 0.566004 0.039 Uiso 1 1 calc R U . . .
C56 C 0.7855(6) 1.0432(4) 0.6535(2) 0.0331(15) Uani 1 1 d . . . . .
H56 H 0.834631 1.082134 0.646045 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6384(6) 0.5069(5) 0.7889(2) 0.0382(17) Uani 1 1 d . . . . .
H3 H 0.626131 0.467286 0.808153 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8165(7) 0.2542(5) 0.6861(3) 0.0447(19) Uani 1 1 d . . . . .
H15 H 0.819171 0.197030 0.686734 0.054 Uiso 1 1 calc R U . . .
C28 C 0.4734(7) 0.4228(5) 0.6539(2) 0.0433(19) Uani 1 1 d . . . . .
H28 H 0.487067 0.403335 0.628563 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7379(9) 0.2928(6) 0.6671(3) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.686056 0.262264 0.654784 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7350(7) 0.3760(5) 0.6660(3) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.682381 0.402157 0.652044 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8412(10) 0.2316(6) 0.5743(3) 0.237(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9697(8) 0.3726(6) 0.5750(4) 0.220(4) Uani 1 1 d . . . . .
C69 C 0.945(2) 0.2829(16) 0.5949(8) 0.155(9) Uani 1 1 d . U . . .
H69A H 0.931440 0.290733 0.622840 0.186 Uiso 1 1 calc R U . . .
H69B H 1.006128 0.248629 0.592520 0.186 Uiso 1 1 calc R U . . .
Cl3 Cl 0.963(4) 0.292(3) 0.4606(16) 0.28(2) Uani 0.25 1 d D U P . .
Cl4 Cl 0.745(4) 0.240(3) 0.4501(16) 0.30(3) Uani 0.25 1 d D U P . .
C70 C 0.840(4) 0.316(4) 0.449(2) 0.099(19) Uani 0.25 1 d D U P . .
H70A H 0.839964 0.339063 0.422673 0.119 Uiso 0.25 1 calc R U P . .
H70B H 0.817572 0.359145 0.466877 0.119 Uiso 0.25 1 calc R U P . .
P5 P 1.11194(15) 1.05470(13) 0.61852(6) 0.0387(4) Uani 1 1 d . . . . .
F1 F 1.0636(4) 1.1029(3) 0.58288(19) 0.0594(15) Uani 1 1 d . . . . .
F2 F 1.0225(4) 0.9900(3) 0.61554(15) 0.0482(11) Uani 1 1 d . . . . .
F5 F 1.2006(5) 1.1187(4) 0.62172(19) 0.0662(16) Uani 1 1 d . . . . .
F3 F 1.1775(4) 1.0027(4) 0.58851(17) 0.0626(15) Uani 1 1 d . . . . .
F4 F 1.1613(5) 1.0037(4) 0.65336(18) 0.0681(17) Uani 1 1 d . . . . .
F6 F 1.0457(6) 1.1062(4) 0.6477(2) 0.080(2) Uani 1 1 d . . . . .
H H 0.6837(13) 0.6832(11) 0.6436(5) 0.07(4) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9800(13) . ?
Cu1 Cu4 2.9229(13) . ?
Cu1 Cu3 2.5890(13) . ?
Cu1 P2 2.2117(18) . ?
Cu1 N1 2.067(6) . ?
Cu1 N6 2.069(5) . ?
Cu2 Cu4 2.6871(14) . ?
Cu2 Cu3 2.8549(14) . ?
Cu2 P1 2.2262(17) . ?
Cu2 N5 2.224(6) . ?
Cu2 N2 2.080(6) . ?
Cu4 Cu3 2.9238(14) . ?
Cu4 P3 2.2405(18) . ?
Cu4 N4 2.082(5) . ?
Cu4 N5 2.201(5) . ?
Cu3 P4 2.2171(19) . ?
Cu3 N6 2.239(5) . ?
Cu3 N3 2.048(6) . ?
S2 C71 1.616(7) . ?
S1 C72 1.624(9) . ?
P1 C6 1.824(6) . ?
P1 C12 1.814(7) . ?
P1 C5 1.842(7) . ?
P2 C52 1.833(7) . ?
P2 C63 1.821(7) . ?
P2 C62 1.832(7) . ?
P3 C39 1.841(7) . ?
P3 C46 1.823(7) . ?
P3 C40 1.839(7) . ?
P4 C22 1.828(7) . ?
P4 C29 1.822(7) . ?
P4 C23 1.828(7) . ?
N4 C62 1.351(8) . ?
N4 C58 1.341(8) . ?
N5 C72 1.124(10) . ?
N1 C5 1.354(9) . ?
N1 C1 1.346(9) . ?
N6 C71 1.168(9) . ?
N2 C22 1.357(9) . ?
N2 C18 1.341(10) . ?
N3 C39 1.347(9) . ?
N3 C35 1.346(9) . ?
C39 C38 1.391(10) . ?
C6 C11 1.404(9) . ?
C6 C7 1.396(9) . ?
C21 C22 1.378(9) . ?
C21 C20 1.377(11) . ?
C53 C52 1.403(9) . ?
C53 C54 1.408(10) . ?
C64 C63 1.392(10) . ?
C64 C65 1.380(9) . ?
C12 C13 1.389(10) . ?
C12 C17 1.390(11) . ?
C46 C47 1.391(9) . ?
C46 C51 1.394(10) . ?
C61 C62 1.380(9) . ?
C61 C60 1.383(10) . ?
C52 C57 1.379(10) . ?
C63 C68 1.396(9) . ?
C47 C48 1.391(11) . ?
C38 C37 1.383(10) . ?
C11 C10 1.390(10) . ?
C20 C19 1.398(12) . ?
C60 C59 1.393(11) . ?
C2 C1 1.374(11) . ?
C2 C3 1.372(12) . ?
C30 C29 1.400(10) . ?
C30 C31 1.377(10) . ?
C5 C4 1.369(10) . ?
C59 C58 1.378(10) . ?
C29 C34 1.398(10) . ?
C51 C50 1.400(11) . ?
C41 C40 1.395(10) . ?
C41 C42 1.382(10) . ?
C57 C56 1.391(10) . ?
C33 C34 1.366(11) . ?
C33 C32 1.394(12) . ?
C10 C9 1.386(11) . ?
C54 C55 1.383(12) . ?
C65 C66 1.378(11) . ?
C4 C3 1.380(10) . ?
C48 C49 1.387(11) . ?
C19 C18 1.387(11) . ?
C55 C56 1.385(11) . ?
C23 C24 1.384(10) . ?
C23 C28 1.393(11) . ?
C68 C67 1.386(9) . ?
C40 C45 1.399(10) . ?
C44 C43 1.358(12) . ?
C44 C45 1.392(10) . ?
C13 C14 1.390(10) . ?
C37 C36 1.379(11) . ?
C9 C8 1.404(10) . ?
C43 C42 1.387(12) . ?
C67 C66 1.399(11) . ?
C26 C27 1.400(13) . ?
C26 C25 1.379(13) . ?
C7 C8 1.380(10) . ?
C32 C31 1.373(12) . ?
C49 C50 1.382(11) . ?
C14 C15 1.369(12) . ?
C27 C28 1.373(11) . ?
C24 C25 1.366(11) . ?
C36 C35 1.395(11) . ?
C15 C16 1.382(13) . ?
C16 C17 1.382(12) . ?
Cl1 C69 1.76(3) . ?
Cl2 C69 1.67(3) . ?
Cl3 C70 1.72(3) . ?
Cl4 C70 1.77(3) . ?
P5 F1 1.600(6) . ?
P5 F2 1.596(5) . ?
P5 F5 1.582(6) . ?
P5 F3 1.601(6) . ?
P5 F4 1.609(6) . ?
P5 F6 1.583(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
Cu4 Cu1 Cu2 54.15(3) . . ?
Cu3 Cu1 Cu2 61.20(3) . . ?
Cu3 Cu1 Cu4 63.74(3) . . ?
P2 Cu1 Cu2 122.57(6) . . ?
P2 Cu1 Cu4 77.92(5) . . ?
P2 Cu1 Cu3 126.29(6) . . ?
N1 Cu1 Cu2 87.78(16) . . ?
N1 Cu1 Cu4 139.16(16) . . ?
N1 Cu1 Cu3 113.86(16) . . ?
N1 Cu1 P2 119.73(16) . . ?
N1 Cu1 N6 93.9(2) . . ?
N6 Cu1 Cu2 111.63(16) . . ?
N6 Cu1 Cu4 112.30(16) . . ?
N6 Cu1 Cu3 56.14(15) . . ?
N6 Cu1 P2 114.95(17) . . ?
Cu4 Cu2 Cu1 61.84(3) . . ?
Cu4 Cu2 Cu3 63.60(4) . . ?
Cu3 Cu2 Cu1 52.63(3) . . ?
P1 Cu2 Cu1 78.55(5) . . ?
P1 Cu2 Cu4 120.74(6) . . ?
P1 Cu2 Cu3 122.99(6) . . ?
N5 Cu2 Cu1 109.35(13) . . ?
N5 Cu2 Cu4 52.23(14) . . ?
N5 Cu2 Cu3 108.87(15) . . ?
N5 Cu2 P1 114.33(16) . . ?
N2 Cu2 Cu1 139.37(17) . . ?
N2 Cu2 Cu4 117.19(17) . . ?
N2 Cu2 Cu3 89.09(17) . . ?
N2 Cu2 P1 121.52(18) . . ?
N2 Cu2 N5 94.4(2) . . ?
Cu1 Cu4 Cu3 52.57(3) . . ?
Cu2 Cu4 Cu1 64.01(3) . . ?
Cu2 Cu4 Cu3 61.00(3) . . ?
P3 Cu4 Cu1 120.38(6) . . ?
P3 Cu4 Cu2 122.39(6) . . ?
P3 Cu4 Cu3 78.23(5) . . ?
N4 Cu4 Cu1 88.88(15) . . ?
N4 Cu4 Cu2 112.07(16) . . ?
N4 Cu4 Cu3 140.83(16) . . ?
N4 Cu4 P3 124.98(17) . . ?
N4 Cu4 N5 92.5(2) . . ?
N5 Cu4 Cu1 112.04(15) . . ?
N5 Cu4 Cu2 52.99(16) . . ?
N5 Cu4 Cu3 107.21(17) . . ?
N5 Cu4 P3 113.28(15) . . ?
Cu1 Cu3 Cu2 66.17(3) . . ?
Cu1 Cu3 Cu4 63.70(3) . . ?
Cu2 Cu3 Cu4 55.40(3) . . ?
P4 Cu3 Cu1 123.55(6) . . ?
P4 Cu3 Cu2 79.48(5) . . ?
P4 Cu3 Cu4 127.82(6) . . ?
P4 Cu3 N6 113.00(16) . . ?
N6 Cu3 Cu1 50.10(14) . . ?
N6 Cu3 Cu2 110.80(15) . . ?
N6 Cu3 Cu4 107.10(14) . . ?
N3 Cu3 Cu1 114.86(17) . . ?
N3 Cu3 Cu2 143.65(16) . . ?
N3 Cu3 Cu4 91.20(16) . . ?
N3 Cu3 P4 119.19(17) . . ?
N3 Cu3 N6 91.1(2) . . ?
C6 P1 Cu2 118.6(2) . . ?
C6 P1 C5 100.0(3) . . ?
C12 P1 Cu2 117.4(2) . . ?
C12 P1 C6 104.2(3) . . ?
C12 P1 C5 102.0(3) . . ?
C5 P1 Cu2 112.0(2) . . ?
C52 P2 Cu1 117.7(2) . . ?
C63 P2 Cu1 115.3(2) . . ?
C63 P2 C52 105.6(3) . . ?
C63 P2 C62 105.1(3) . . ?
C62 P2 Cu1 113.0(2) . . ?
C62 P2 C52 98.0(3) . . ?
C39 P3 Cu4 115.3(2) . . ?
C46 P3 Cu4 119.2(2) . . ?
C46 P3 C39 101.6(3) . . ?
C46 P3 C40 104.9(3) . . ?
C40 P3 Cu4 113.3(2) . . ?
C40 P3 C39 100.2(3) . . ?
C22 P4 Cu3 109.9(2) . . ?
C29 P4 Cu3 117.5(2) . . ?
C29 P4 C22 104.9(3) . . ?
C29 P4 C23 102.6(3) . . ?
C23 P4 Cu3 118.0(2) . . ?
C23 P4 C22 102.1(3) . . ?
C62 N4 Cu4 124.5(4) . . ?
C58 N4 Cu4 118.1(4) . . ?
C58 N4 C62 117.4(6) . . ?
Cu4 N5 Cu2 74.78(19) . . ?
C72 N5 Cu2 129.7(5) . . ?
C72 N5 Cu4 146.5(6) . . ?
C5 N1 Cu1 126.5(4) . . ?
C1 N1 Cu1 115.5(5) . . ?
C1 N1 C5 117.8(6) . . ?
Cu1 N6 Cu3 73.76(17) . . ?
C71 N6 Cu1 156.6(5) . . ?
C71 N6 Cu3 127.4(5) . . ?
C22 N2 Cu2 123.9(5) . . ?
C18 N2 Cu2 117.1(5) . . ?
C18 N2 C22 118.2(6) . . ?
C39 N3 Cu3 125.1(4) . . ?
C35 N3 Cu3 115.5(5) . . ?
C35 N3 C39 119.4(6) . . ?
N3 C39 P3 114.8(5) . . ?
N3 C39 C38 120.8(6) . . ?
C38 C39 P3 124.3(5) . . ?
C11 C6 P1 122.6(5) . . ?
C7 C6 P1 118.6(5) . . ?
C7 C6 C11 118.8(6) . . ?
C20 C21 C22 120.3(7) . . ?
C52 C53 C54 118.5(7) . . ?
C65 C64 C63 119.5(7) . . ?
C13 C12 P1 124.6(5) . . ?
C13 C12 C17 118.0(7) . . ?
C17 C12 P1 117.3(5) . . ?
C47 C46 P3 122.5(5) . . ?
C47 C46 C51 119.9(7) . . ?
C51 C46 P3 117.4(5) . . ?
C62 C61 C60 119.8(6) . . ?
N2 C22 P4 113.4(5) . . ?
N2 C22 C21 121.6(7) . . ?
C21 C22 P4 125.0(5) . . ?
C53 C52 P2 117.7(5) . . ?
C57 C52 P2 122.0(5) . . ?
C57 C52 C53 120.3(6) . . ?
C64 C63 P2 124.0(5) . . ?
C64 C63 C68 118.8(6) . . ?
C68 C63 P2 117.1(5) . . ?
N6 C71 S2 178.3(7) . . ?
C46 C47 C48 120.1(7) . . ?
N4 C62 P2 113.6(5) . . ?
N4 C62 C61 122.4(6) . . ?
C61 C62 P2 123.9(5) . . ?
C37 C38 C39 120.0(7) . . ?
C10 C11 C6 120.4(6) . . ?
C21 C20 C19 118.3(7) . . ?
C61 C60 C59 118.1(7) . . ?
C3 C2 C1 118.6(7) . . ?
C31 C30 C29 120.0(7) . . ?
N1 C5 P1 113.8(5) . . ?
N1 C5 C4 121.5(6) . . ?
C4 C5 P1 124.5(5) . . ?
C58 C59 C60 118.7(6) . . ?
C30 C29 P4 123.3(5) . . ?
C34 C29 P4 118.2(5) . . ?
C34 C29 C30 118.3(6) . . ?
C46 C51 C50 119.6(6) . . ?
C42 C41 C40 121.2(7) . . ?
C52 C57 C56 120.5(7) . . ?
C34 C33 C32 119.7(7) . . ?
C9 C10 C11 120.6(6) . . ?
C55 C54 C53 120.9(7) . . ?
C66 C65 C64 122.1(7) . . ?
N4 C58 C59 123.6(6) . . ?
C5 C4 C3 120.0(7) . . ?
C49 C48 C47 120.1(7) . . ?
C18 C19 C20 118.5(7) . . ?
C54 C55 C56 119.7(7) . . ?
C24 C23 P4 118.3(6) . . ?
C24 C23 C28 118.3(7) . . ?
C28 C23 P4 123.3(5) . . ?
C67 C68 C63 121.4(7) . . ?
C41 C40 P3 117.8(5) . . ?
C41 C40 C45 118.4(6) . . ?
C45 C40 P3 123.7(5) . . ?
C43 C44 C45 120.2(7) . . ?
C12 C13 C14 120.4(7) . . ?
N1 C1 C2 123.1(7) . . ?
C36 C37 C38 119.1(7) . . ?
C10 C9 C8 119.0(6) . . ?
C44 C43 C42 121.1(7) . . ?
C68 C67 C66 119.3(7) . . ?
C25 C26 C27 118.4(8) . . ?
C8 C7 C6 120.6(6) . . ?
C33 C34 C29 121.2(7) . . ?
C31 C32 C33 119.7(7) . . ?
N2 C18 C19 122.8(7) . . ?
C41 C42 C43 119.0(7) . . ?
C50 C49 C48 120.1(7) . . ?
C65 C66 C67 118.9(7) . . ?
C44 C45 C40 120.1(7) . . ?
C15 C14 C13 120.6(7) . . ?
N5 C72 S1 178.2(7) . . ?
C32 C31 C30 120.9(7) . . ?
C7 C8 C9 120.6(7) . . ?
C28 C27 C26 120.5(8) . . ?
C25 C24 C23 121.3(8) . . ?
C24 C25 C26 120.9(8) . . ?
C37 C36 C35 118.6(7) . . ?
N3 C35 C36 122.1(7) . . ?
C49 C50 C51 120.2(7) . . ?
C55 C56 C57 120.2(7) . . ?
C2 C3 C4 119.0(7) . . ?
C14 C15 C16 119.7(8) . . ?
C27 C28 C23 120.6(8) . . ?
C15 C16 C17 119.7(9) . . ?
C16 C17 C12 121.4(8) . . ?
Cl2 C69 Cl1 114.6(17) . . ?
Cl3 C70 Cl4 120(4) . . ?
F1 P5 F3 89.2(3) . . ?
F1 P5 F4 178.0(4) . . ?
F2 P5 F1 89.6(3) . . ?
F2 P5 F3 89.6(3) . . ?
F2 P5 F4 89.5(3) . . ?
F5 P5 F1 90.7(4) . . ?
F5 P5 F2 179.7(4) . . ?
F5 P5 F3 90.6(4) . . ?
F5 P5 F4 90.2(4) . . ?
F5 P5 F6 89.9(4) . . ?
F3 P5 F4 89.0(4) . . ?
F6 P5 F1 90.1(4) . . ?
F6 P5 F2 89.9(3) . . ?
F6 P5 F3 179.1(4) . . ?
F6 P5 F4 91.7(4) . . ?

_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
;
####################################################################### 
# 
# 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_3b-delta-ch2cl2
_database_code_depnum_ccdc_archive 'CCDC 2039348'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Br3 Cu4 N3 P3, 0.667(C3 H6 Cl6)'
_chemical_formula_sum            'C53 H47 Br3 Cl4 Cu4 N3 P3'
_chemical_formula_weight         1454.53
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.8018(2)
_cell_length_b                   14.8018(2)
_cell_length_c                   22.1489(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4202.54(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8886
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0600
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   0.332
_shelx_estimated_absorpt_T_min   0.332
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9124
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.099
_diffrn_reflns_theta_min         3.984
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -45.00   0.50    0.06    --  -46.81 -53.00 -64.00  150
  2  ω   -144.00 -92.00   0.50    0.24    --  -88.50 -62.00 -91.00  104
  3  ω    130.00 173.00   0.50    0.24    --  100.23  62.00  46.00   86
  4  ω     34.00 117.00   0.50    0.24    --  100.23 -62.00 -91.00  166
  5  ω    100.00 125.00   0.50    0.24    --  100.23  62.00  46.00   50
  6  ω   -107.00 -72.00   0.50    0.06    --  -46.81-125.00-150.00   70
  7  ω   -118.00 -42.00   0.50    0.06    --  -46.81 -57.00  30.00  152
  8  ω   -120.00 -95.00   0.50    0.06    --  -46.81-125.00-180.00   50
  9  ω   -113.00 -77.00   0.50    0.06    --  -46.81-125.00 -90.00   72
 10  ω   -106.00 -77.00   0.50    0.24    --  -88.50 -57.00   0.00   58
 11  ω    -79.00 -16.00   0.50    0.24    --  -88.50 110.00 142.00  126
 12  ω    -52.00 -27.00   0.50    0.24    --  -88.50 125.00-120.00   50
 13  ω   -156.00-105.00   0.50    0.24    --  -88.50 -37.00 -30.00  102
 14  ω   -143.00 -99.00   0.50    0.24    --  -88.50 -99.00 -90.00   88
 15  ω   -160.00 -75.00   0.50    0.24    --  -88.50 -37.00   0.00  170
 16  ω     27.00 110.00   0.50    0.24    --  100.23 -78.00-105.00  166
 17  ω    104.00 173.00   0.50    0.24    --  100.23 125.00 -30.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                3438
_reflns_number_total             3463
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 1640 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.054
_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)+(0.0211P)²+17.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.33333) Cl2(0.33333) C18(0.33333) H18A(0.33333) H18B(0.33333)
 Cl3(0.66667) H19B(0.33333) H19A(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19B,H19A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39231(4) 0.54974(5) 0.66173(2) 0.03962(16) Uani 1 1 d . . . . .
Cu1 Cu 0.333333 0.666667 0.48456(4) 0.0179(2) Uani 1 3 d S T P . .
H H 0.333333 0.666667 0.566(4) 0.03(2) Uani 1 3 d S T P . .
Cu2 Cu 0.44940(5) 0.70554(5) 0.59664(3) 0.02336(16) Uani 1 1 d . . . . .
P1 P 0.57608(9) 0.74047(9) 0.53312(5) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.4380(3) 0.6248(3) 0.44642(16) 0.0193(7) Uani 1 1 d . . . . .
C1 C 0.4033(4) 0.5596(3) 0.39825(19) 0.0200(9) Uani 1 1 d . . . . .
H1 H 0.338156 0.541341 0.382372 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4594(4) 0.5189(4) 0.3715(2) 0.0246(9) Uani 1 1 d . . . . .
H2 H 0.432311 0.474230 0.338558 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5560(4) 0.5453(4) 0.3942(2) 0.0259(10) Uani 1 1 d . . . . .
H3 H 0.595011 0.518217 0.377363 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5938(4) 0.6133(4) 0.4429(2) 0.0250(10) Uani 1 1 d . . . . .
H4 H 0.659318 0.633137 0.458782 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5332(3) 0.6516(3) 0.4678(2) 0.0193(9) Uani 1 1 d . . . . .
C6 C 0.6359(4) 0.8682(4) 0.4980(2) 0.0248(10) Uani 1 1 d . . . . .
C7 C 0.6297(5) 0.9473(4) 0.5280(3) 0.0356(12) Uani 1 1 d . . . . .
H7 H 0.592485 0.932639 0.563984 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6784(6) 1.0478(5) 0.5051(3) 0.0491(17) Uani 1 1 d . . . . .
H8 H 0.674677 1.100449 0.525958 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7318(5) 1.0695(5) 0.4519(3) 0.0500(18) Uani 1 1 d . . . . .
H9 H 0.765850 1.137367 0.437065 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7358(6) 0.9911(5) 0.4197(3) 0.0543(17) Uani 1 1 d . . . . .
H10 H 0.770000 1.005913 0.382729 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6888(5) 0.8912(5) 0.4427(3) 0.0429(14) Uani 1 1 d . . . . .
H11 H 0.692286 0.838830 0.421469 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6865(4) 0.7316(4) 0.5627(2) 0.0264(10) Uani 1 1 d . . . . .
C13 C 0.6644(5) 0.6405(5) 0.5941(2) 0.0347(12) Uani 1 1 d . . . . .
H13 H 0.596011 0.585862 0.597292 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7450(5) 0.6325(5) 0.6204(3) 0.0449(15) Uani 1 1 d . . . . .
H14 H 0.730469 0.571548 0.640624 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8465(5) 0.7136(6) 0.6171(3) 0.0500(18) Uani 1 1 d . . . . .
H15 H 0.899899 0.707423 0.635113 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8690(5) 0.8044(6) 0.5868(3) 0.0520(18) Uani 1 1 d . . . . .
H16 H 0.937376 0.859462 0.584762 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7893(4) 0.8129(5) 0.5596(3) 0.0347(12) Uani 1 1 d . . . . .
H17 H 0.804625 0.873745 0.538967 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0468(5) 1.0120(5) 0.4584(3) 0.0627(13) Uani 0.3333 1 d . . P A -1
Cl2 Cl 0.9757(8) 0.9529(6) 0.3371(3) 0.089(3) Uani 0.3333 1 d . . P A -1
C18 C 0.941(2) 0.923(2) 0.4141(9) 0.065(6) Uani 0.3333 1 d . . P A -1
H18A H 0.879812 0.928186 0.423146 0.078 Uiso 0.3333 1 calc R U P A -1
H18B H 0.925421 0.852298 0.422763 0.078 Uiso 0.3333 1 calc R U P A -1
Cl3 Cl 0.6656(2) 0.4399(2) 0.50437(12) 0.0544(6) Uani 0.6667 1 d . . P . .
C19 C 0.666667 0.333333 0.4618(6) 0.085(5) Uani 1 3 d S T P . .
H19B H 0.649679 0.333161 0.419488 0.102 Uiso 0.3333 1 calc R U P . .
H19A H 0.732269 0.333994 0.465685 0.102 Uiso 0.3333 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.4822(9) . ?
Br1 Cu2 2.4833(8) 3_565 ?
Cu1 H 1.81(9) . ?
Cu1 Cu2 2.9082(11) 3_565 ?
Cu1 Cu2 2.9083(11) 2_665 ?
Cu1 Cu2 2.9082(11) . ?
Cu1 N1 2.110(4) 3_565 ?
Cu1 N1 2.110(4) . ?
Cu1 N1 2.110(4) 2_665 ?
Cu2 H 1.66(4) . ?
Cu2 Cu2 2.6235(11) 3_565 ?
Cu2 Cu2 2.6235(11) 2_665 ?
Cu2 P1 2.1893(13) . ?
P1 C5 1.841(5) . ?
P1 C6 1.814(5) . ?
P1 C12 1.825(5) . ?
N1 C1 1.356(6) . ?
N1 C5 1.346(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(7) . ?
C6 C7 1.389(7) . ?
C6 C11 1.401(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(8) . ?
C12 C17 1.392(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(8) . ?
C17 H17 0.9300 . ?
Cl1 C18 1.76(3) . ?
Cl2 C18 1.77(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
Cl3 C19 1.845(7) . ?
Cl3 H19A 1.058(11) 2_655 ?
C19 H19B 0.9700 . ?
C19 H19B 0.9701 3_665 ?
C19 H19B 0.9701 2_655 ?
C19 H19A 0.9700 3_665 ?
C19 H19A 0.9700 2_655 ?
C19 H19A 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Br1 Cu2 63.79(3) . 3_565 ?
Cu2 Cu1 H 31.388(18) 3_565 . ?
Cu2 Cu1 H 31.388(18) . . ?
Cu2 Cu1 H 31.388(17) 2_665 . ?
Cu2 Cu1 Cu2 53.62(3) 2_665 3_565 ?
Cu2 Cu1 Cu2 53.62(3) . 3_565 ?
Cu2 Cu1 Cu2 53.62(3) 2_665 . ?
N1 Cu1 H 113.59(10) 2_665 . ?
N1 Cu1 H 113.59(10) . . ?
N1 Cu1 H 113.59(10) 3_565 . ?
N1 Cu1 Cu2 140.83(10) . 2_665 ?
N1 Cu1 Cu2 107.31(10) 3_565 2_665 ?
N1 Cu1 Cu2 87.25(10) . . ?
N1 Cu1 Cu2 107.31(10) . 3_565 ?
N1 Cu1 Cu2 87.26(10) 2_665 2_665 ?
N1 Cu1 Cu2 140.83(10) 3_565 . ?
N1 Cu1 Cu2 107.31(10) 2_665 . ?
N1 Cu1 Cu2 87.26(10) 3_565 3_565 ?
N1 Cu1 Cu2 140.83(10) 2_665 3_565 ?
N1 Cu1 N1 105.06(11) 2_665 . ?
N1 Cu1 N1 105.06(11) 2_665 3_565 ?
N1 Cu1 N1 105.06(11) 3_565 . ?
Br1 Cu2 Br1 106.38(4) . 2_665 ?
Br1 Cu2 Cu1 114.73(3) 2_665 . ?
Br1 Cu2 Cu1 114.77(3) . . ?
Br1 Cu2 H 95.7(18) 2_665 . ?
Br1 Cu2 H 95.7(18) . . ?
Br1 Cu2 Cu2 58.13(3) . 3_565 ?
Br1 Cu2 Cu2 105.78(3) 2_665 3_565 ?
Br1 Cu2 Cu2 105.82(3) . 2_665 ?
Br1 Cu2 Cu2 58.09(3) 2_665 2_665 ?
Cu1 Cu2 H 35(3) . . ?
Cu2 Cu2 Cu1 63.190(14) 2_665 . ?
Cu2 Cu2 Cu1 63.190(14) 3_565 . ?
Cu2 Cu2 H 37.6(17) 2_665 . ?
Cu2 Cu2 H 37.6(17) 3_565 . ?
Cu2 Cu2 Cu2 60.0 3_565 2_665 ?
P1 Cu2 Br1 116.50(4) . . ?
P1 Cu2 Br1 121.75(4) . 2_665 ?
P1 Cu2 Cu1 81.35(4) . . ?
P1 Cu2 H 116(3) . . ?
P1 Cu2 Cu2 129.59(4) . 3_565 ?
P1 Cu2 Cu2 133.39(4) . 2_665 ?
C5 P1 Cu2 112.80(15) . . ?
C6 P1 Cu2 115.82(17) . . ?
C6 P1 C5 102.9(2) . . ?
C6 P1 C12 103.9(2) . . ?
C12 P1 Cu2 116.39(17) . . ?
C12 P1 C5 103.4(2) . . ?
C1 N1 Cu1 116.8(3) . . ?
C5 N1 Cu1 126.0(3) . . ?
C5 N1 C1 117.1(4) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 P1 115.0(3) . . ?
N1 C5 C4 122.3(4) . . ?
C4 C5 P1 122.7(3) . . ?
C7 C6 P1 118.0(4) . . ?
C7 C6 C11 118.6(5) . . ?
C11 C6 P1 123.4(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 P1 117.4(4) . . ?
C17 C12 P1 123.4(4) . . ?
C17 C12 C13 119.0(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
Cl1 C18 Cl2 108.2(14) . . ?
Cl1 C18 H18A 110.1 . . ?
Cl1 C18 H18B 110.1 . . ?
Cl2 C18 H18A 110.1 . . ?
Cl2 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C19 Cl3 H19A 23.38(9) . 2_655 ?
Cl3 C19 Cl3 96.2(5) 2_655 . ?
Cl3 C19 H19B 112.5 . . ?
Cl3 C19 H19B 112.5 2_655 . ?
Cl3 C19 H19B 112.5(4) . 3_665 ?
Cl3 C19 H19B 112.5(4) 2_655 2_655 ?
Cl3 C19 H19B 135.7(4) . 2_655 ?
Cl3 C19 H19B 135.7(4) 2_655 3_665 ?
Cl3 C19 H19A 112.51(15) . 3_665 ?
Cl3 C19 H19A 25.6(4) . 2_655 ?
Cl3 C19 H19A 25.6(4) 2_655 3_665 ?
Cl3 C19 H19A 112.5 2_655 . ?
Cl3 C19 H19A 112.5 . . ?
Cl3 C19 H19A 112.50(16) 2_655 2_655 ?
H19B C19 H19B 25.8 . 2_655 ?
H19B C19 H19B 25.8 2_655 3_665 ?
H19B C19 H19B 25.8 . 3_665 ?
H19B C19 H19A 87.5 . 2_655 ?
H19B C19 H19A 87.6 2_655 3_665 ?
H19B C19 H19A 110.0 . . ?
H19B C19 H19A 110.0 2_655 2_655 ?
H19B C19 H19A 87.5 . 3_665 ?
H19B C19 H19A 87.6 3_665 2_655 ?
H19B C19 H19A 110.0 3_665 3_665 ?
H19A C19 H19B 87.6 . 3_665 ?
H19A C19 H19B 87.5 . 2_655 ?
H19A C19 H19A 119.2 . 2_655 ?
H19A C19 H19A 119.2 . 3_665 ?
H19A C19 H19A 119.2 2_655 3_665 ?

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 N1 C1 C2 -174.7(4) . . . . ?
Cu1 N1 C5 P1 -4.6(5) . . . . ?
Cu1 N1 C5 C4 174.4(3) . . . . ?
Cu2 P1 C5 N1 38.4(4) . . . . ?
Cu2 P1 C5 C4 -140.6(3) . . . . ?
Cu2 P1 C6 C7 24.5(4) . . . . ?
Cu2 P1 C6 C11 -156.3(4) . . . . ?
Cu2 P1 C12 C13 50.0(4) . . . . ?
Cu2 P1 C12 C17 -124.9(4) . . . . ?
P1 C6 C7 C8 176.7(5) . . . . ?
P1 C6 C11 C10 -177.6(5) . . . . ?
P1 C12 C13 C14 -176.3(4) . . . . ?
P1 C12 C17 C16 175.1(4) . . . . ?
N1 C1 C2 C3 -0.2(7) . . . . ?
C1 N1 C5 P1 179.9(3) . . . . ?
C1 N1 C5 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 P1 179.1(4) . . . . ?
C3 C4 C5 N1 0.1(7) . . . . ?
C5 P1 C6 C7 148.0(4) . . . . ?
C5 P1 C6 C11 -32.8(5) . . . . ?
C5 P1 C12 C13 -74.2(4) . . . . ?
C5 P1 C12 C17 110.9(4) . . . . ?
C5 N1 C1 C2 1.2(6) . . . . ?
C6 P1 C5 N1 -87.1(4) . . . . ?
C6 P1 C5 C4 93.9(4) . . . . ?
C6 P1 C12 C13 178.6(4) . . . . ?
C6 P1 C12 C17 3.7(5) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C7 C6 C11 C10 1.6(9) . . . . ?
C7 C8 C9 C10 1.5(10) . . . . ?
C8 C9 C10 C11 -2.5(10) . . . . ?
C9 C10 C11 C6 0.9(10) . . . . ?
C11 C6 C7 C8 -2.6(8) . . . . ?
C12 P1 C5 N1 165.0(3) . . . . ?
C12 P1 C5 C4 -14.0(4) . . . . ?
C12 P1 C6 C7 -104.5(4) . . . . ?
C12 P1 C6 C11 74.7(5) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
C13 C12 C17 C16 0.3(8) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 C12 0.5(9) . . . . ?
C17 C12 C13 C14 -1.2(8) . . . . ?

_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
;
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2039342'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H57 Cl2 Cu4 N4 P4, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C70 H61 Cl6 Cu4 F6 N4 P5'
_chemical_formula_weight         1693.93
_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 0.0181 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'
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      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                   13.70320(10)
_cell_length_b                   26.1636(2)
_cell_length_c                   20.0973(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.2320(10)
_cell_angle_gamma                90
_cell_volume                     7162.80(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21676
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.9720
_cell_measurement_theta_min      4.0360
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    4.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.166
_diffrn_reflns_theta_min         3.658
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00 -43.00   1.00    0.21    --  -46.62 -23.00 104.00   80
  2  ω     55.00  83.00   1.00    0.21    --   46.62  23.00 -91.00   28
  3  ω     -8.00  17.00   1.00    0.21    --   46.62 -23.00 104.00   25
  4  ω   -116.00 -90.00   1.00    0.84    --  -88.50 -23.00 104.00   26
  5  ω   -102.00 -54.00   1.00    0.84    --  -88.50  23.00 -91.00   48
  6  ω     96.00 177.00   1.00    0.84    --  110.00  23.00 -91.00   81
  7  ω     79.00 112.00   1.00    0.84    --  110.00 -23.00 104.00   33
  8  ω     36.00  61.00   1.00    0.84    --  110.00 -23.00 104.00   25
  9  ω    -58.00  27.00   1.00    0.21    --  -46.62  37.00 -30.00   85
 10  ω    -58.00  29.00   1.00    0.21    --  -46.62  23.00 -91.00   87
 11  ω     59.00  86.00   1.00    0.21    --   46.62-125.00 -60.00   27
 12  ω    -90.00 -21.00   1.00    0.84    --  -88.50 125.00-120.00   69
 13  ω     41.00 104.00   1.00    0.84    --  110.00 -94.00 -90.00   63
 14  ω     92.00 178.00   1.00    0.84    --  110.00  15.00-150.00   86
 15  ω     40.00 107.00   1.00    0.84    --  110.00 -94.00-180.00   67
 16  ω     42.00  84.00   1.00    0.84    --  110.00 -45.00  30.00   42
 17  ω     41.00  91.00   1.00    0.84    --  110.00 -94.00 120.00   50
 18  ω     94.00 124.00   1.00    0.84    --  110.00 -45.00  30.00   30
 19  ω     42.00 109.00   1.00    0.84    --  110.00 -94.00   0.00   67
 20  ω     98.00 128.00   1.00    0.84    --  110.00 -77.00-180.00   30
 21  ω     52.00  90.00   1.00    0.84    --  110.00 -77.00-180.00   38
 22  ω     84.00 109.00   1.00    0.84    --  110.00 -94.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12352
_reflns_number_total             14835
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         14835
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0375
_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)+(0.0400P)²+9.3361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1012
_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
Uanis(H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H71C)=Sof(H71D)=Sof(Cl4B)=1-FVAR(1)
 Sof(H71A)=Sof(H71B)=Sof(Cl4A)=FVAR(1)
 Sof(Cl5A)=Sof(Cl6B)=Sof(C70)=Sof(H70A)=Sof(H70B)=1-FVAR(2)
 Sof(Cl5B)=Sof(Cl6A)=Sof(C69)=Sof(H69A)=Sof(H69B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C71(H71C,H71D), C71(H71A,H71B), C70(H70A,H70B), C69(H69A,H69B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), 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), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   mixed
_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 0.48203(2) 0.35969(2) 0.17668(2) 0.01828(8) Uani 1 1 d . . . . .
H H 0.503(3) 0.3944(15) 0.2519(18) 0.048(11) Uani 1 1 d . U . . .
Cu2 Cu 0.60167(2) 0.42753(2) 0.23617(2) 0.01933(8) Uani 1 1 d . . . . .
Cu3 Cu 0.52727(3) 0.36343(2) 0.32654(2) 0.01908(8) Uani 1 1 d . . . . .
Cu4 Cu 0.40116(3) 0.43031(2) 0.26439(2) 0.02059(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38985(4) 0.39908(2) 0.37720(3) 0.02435(12) Uani 1 1 d . . . . .
Cl2 Cl 0.61670(4) 0.39472(2) 0.12278(3) 0.02120(11) Uani 1 1 d . . . . .
P1 P 0.33687(4) 0.37248(2) 0.12073(3) 0.01880(12) Uani 1 1 d . . . . .
P2 P 0.73585(4) 0.41900(2) 0.30774(3) 0.01894(12) Uani 1 1 d . . . . .
P3 P 0.52074(4) 0.27997(2) 0.30909(3) 0.01689(11) Uani 1 1 d . . . . .
P4 P 0.42904(5) 0.51346(2) 0.26095(3) 0.01983(12) Uani 1 1 d . . . . .
N1 N 0.53985(15) 0.28663(7) 0.17809(10) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.59075(15) 0.50135(7) 0.19959(10) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.62846(15) 0.38731(7) 0.40338(10) 0.0214(4) Uani 1 1 d . . . . .
N4 N 0.26190(15) 0.40567(8) 0.23008(11) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.5667(2) 0.27187(10) 0.11870(13) 0.0278(5) Uani 1 1 d . . . . .
H1 H 0.540730 0.289791 0.079633 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6304(2) 0.23177(10) 0.11197(14) 0.0316(6) Uani 1 1 d . . . . .
H2 H 0.648091 0.222551 0.069153 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6680(2) 0.20534(10) 0.16828(14) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.714189 0.178581 0.165188 0.035 Uiso 1 1 calc R U . . .
C4 C 0.63733(19) 0.21850(9) 0.22972(14) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.660020 0.199865 0.268940 0.030 Uiso 1 1 calc R U . . .
C5 C 0.57300(17) 0.25927(9) 0.23302(12) 0.0198(5) Uani 1 1 d . . . . .
C6 C 0.58944(18) 0.24207(9) 0.37432(12) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.6884(2) 0.25400(11) 0.39087(14) 0.0308(6) Uani 1 1 d . . . . .
H7 H 0.717873 0.280210 0.367134 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7442(2) 0.22778(12) 0.44186(16) 0.0376(7) Uani 1 1 d . . . . .
H8 H 0.811455 0.236104 0.452843 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7013(2) 0.18932(11) 0.47683(14) 0.0354(6) Uani 1 1 d . . . . .
H9 H 0.739448 0.170993 0.511226 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6031(2) 0.17801(10) 0.46116(13) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.573803 0.151785 0.484967 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5468(2) 0.20454(9) 0.41104(12) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.478789 0.197109 0.401687 0.030 Uiso 1 1 calc R U . . .
C12 C 0.39930(18) 0.25078(9) 0.29206(12) 0.0203(5) Uani 1 1 d . . . . .
C13 C 0.3883(2) 0.20062(10) 0.26834(14) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.444691 0.180263 0.264059 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2952(2) 0.18047(12) 0.25101(15) 0.0364(7) Uani 1 1 d . . . . .
H14 H 0.288157 0.146351 0.235056 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2127(2) 0.20992(12) 0.25690(14) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.149091 0.196249 0.244424 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2232(2) 0.25928(11) 0.28101(14) 0.0316(6) Uani 1 1 d . . . . .
H16 H 0.166562 0.279373 0.285523 0.038 Uiso 1 1 calc R U . . .
C17 C 0.31614(18) 0.27985(10) 0.29877(13) 0.0242(5) Uani 1 1 d . . . . .
H17 H 0.322641 0.313785 0.315469 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6070(2) 0.37789(10) 0.46593(13) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.549027 0.359243 0.471751 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6661(2) 0.39432(10) 0.52234(13) 0.0296(6) Uani 1 1 d . . . . .
H19 H 0.648739 0.387089 0.565845 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7502(2) 0.42118(11) 0.51433(14) 0.0305(6) Uani 1 1 d . . . . .
H20 H 0.791471 0.432939 0.552261 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7741(2) 0.43098(10) 0.44994(13) 0.0263(5) Uani 1 1 d . . . . .
H21 H 0.831859 0.449522 0.443260 0.032 Uiso 1 1 calc R U . . .
C22 C 0.71205(18) 0.41314(9) 0.39568(12) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.81377(18) 0.47515(9) 0.30675(13) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.78763(19) 0.52009(10) 0.33772(13) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.732916 0.520285 0.362985 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8416(2) 0.56474(10) 0.33169(15) 0.0330(6) Uani 1 1 d . . . . .
H25 H 0.824920 0.594940 0.354126 0.040 Uiso 1 1 calc R U . . .
C26 C 0.9191(2) 0.56520(11) 0.29331(18) 0.0395(7) Uani 1 1 d . . . . .
H26 H 0.955815 0.595648 0.289534 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9434(2) 0.52121(11) 0.26014(18) 0.0379(7) Uani 1 1 d . . . . .
H27 H 0.996016 0.521785 0.232976 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8907(2) 0.47613(11) 0.26669(15) 0.0310(6) Uani 1 1 d . . . . .
H28 H 0.907306 0.446101 0.243831 0.037 Uiso 1 1 calc R U . . .
C29 C 0.81574(17) 0.36358(9) 0.30023(12) 0.0213(5) Uani 1 1 d . . . . .
C30 C 0.88717(19) 0.34883(10) 0.35158(14) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.898337 0.368929 0.391038 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9419(2) 0.30470(11) 0.34490(15) 0.0315(6) Uani 1 1 d . . . . .
H31 H 0.989711 0.294421 0.380164 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9270(2) 0.27563(10) 0.28691(15) 0.0312(6) Uani 1 1 d . . . . .
H32 H 0.964613 0.245556 0.282479 0.037 Uiso 1 1 calc R U . . .
C33 C 0.85707(19) 0.29056(10) 0.23538(15) 0.0290(6) Uani 1 1 d . . . . .
H33 H 0.847251 0.270835 0.195524 0.035 Uiso 1 1 calc R U . . .
C34 C 0.80158(18) 0.33417(9) 0.24200(13) 0.0237(5) Uani 1 1 d . . . . .
H34 H 0.753593 0.344134 0.206696 0.028 Uiso 1 1 calc R U . . .
C35 C 0.66424(19) 0.51459(9) 0.16428(12) 0.0234(5) Uani 1 1 d . . . . .
H35 H 0.718979 0.492279 0.164507 0.028 Uiso 1 1 calc R U . . .
C36 C 0.6641(2) 0.55923(10) 0.12751(14) 0.0320(6) Uani 1 1 d . . . . .
H36 H 0.717589 0.567715 0.103270 0.038 Uiso 1 1 calc R U . . .
C37 C 0.5842(3) 0.59094(11) 0.12708(16) 0.0403(8) Uani 1 1 d . . . . .
H37 H 0.580848 0.621407 0.101205 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5088(2) 0.57843(10) 0.16434(15) 0.0345(6) Uani 1 1 d . . . . .
H38 H 0.453551 0.600322 0.164776 0.041 Uiso 1 1 calc R U . . .
C39 C 0.51463(19) 0.53353(9) 0.20112(12) 0.0222(5) Uani 1 1 d . . . . .
C40 C 0.31894(19) 0.55206(9) 0.24199(12) 0.0229(5) Uani 1 1 d . . . . .
C41 C 0.2775(2) 0.56121(14) 0.17704(15) 0.0446(8) Uani 1 1 d . . . . .
H41 H 0.308442 0.548560 0.140307 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1906(3) 0.58892(16) 0.16564(17) 0.0504(9) Uani 1 1 d . . . . .
H42 H 0.163121 0.595785 0.121081 0.060 Uiso 1 1 calc R U . . .
C43 C 0.1442(2) 0.60644(11) 0.21872(17) 0.0373(7) Uani 1 1 d . . . . .
H43 H 0.086327 0.626481 0.210703 0.045 Uiso 1 1 calc R U . . .
C44 C 0.1816(2) 0.59496(11) 0.28334(16) 0.0334(6) Uani 1 1 d . . . . .
H44 H 0.147862 0.605523 0.319844 0.040 Uiso 1 1 calc R U . . .
C45 C 0.26859(19) 0.56799(10) 0.29490(14) 0.0276(5) Uani 1 1 d . . . . .
H45 H 0.294349 0.560224 0.339548 0.033 Uiso 1 1 calc R U . . .
C46 C 0.49073(18) 0.54513(9) 0.33536(12) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.5080(2) 0.59766(10) 0.33429(13) 0.0277(5) Uani 1 1 d . . . . .
H47 H 0.484112 0.617111 0.296050 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5598(2) 0.62170(11) 0.38860(14) 0.0324(6) Uani 1 1 d . . . . .
H48 H 0.572218 0.657386 0.387188 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5937(2) 0.59351(11) 0.44524(14) 0.0318(6) Uani 1 1 d . . . . .
H49 H 0.629144 0.609843 0.482554 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5752(2) 0.54148(11) 0.44678(13) 0.0309(6) Uani 1 1 d . . . . .
H50 H 0.597661 0.522253 0.485542 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5243(2) 0.51718(10) 0.39226(13) 0.0255(5) Uani 1 1 d . . . . .
H51 H 0.512294 0.481460 0.393757 0.031 Uiso 1 1 calc R U . . .
C52 C 0.1923(2) 0.41458(11) 0.27093(14) 0.0307(6) Uani 1 1 d . . . . .
H52 H 0.208205 0.435371 0.309325 0.037 Uiso 1 1 calc R U . . .
C53 C 0.0983(2) 0.39471(13) 0.25939(16) 0.0379(7) Uani 1 1 d . . . . .
H53 H 0.050862 0.401705 0.289321 0.045 Uiso 1 1 calc R U . . .
C54 C 0.0749(2) 0.36465(13) 0.20377(16) 0.0375(7) Uani 1 1 d . . . . .
H54 H 0.011057 0.350322 0.195029 0.045 Uiso 1 1 calc R U . . .
C55 C 0.14542(19) 0.35545(11) 0.16051(14) 0.0304(6) Uani 1 1 d . . . . .
H55 H 0.130622 0.334837 0.121814 0.037 Uiso 1 1 calc R U . . .
C56 C 0.23785(18) 0.37692(9) 0.17486(12) 0.0226(5) Uani 1 1 d . . . . .
C57 C 0.30004(18) 0.32074(9) 0.06273(12) 0.0222(5) Uani 1 1 d . . . . .
C58 C 0.2871(2) 0.27172(10) 0.08822(14) 0.0295(6) Uani 1 1 d . . . . .
H58 H 0.290763 0.266566 0.135222 0.035 Uiso 1 1 calc R U . . .
C59 C 0.2688(2) 0.23050(11) 0.04486(15) 0.0350(6) Uani 1 1 d . . . . .
H59 H 0.258028 0.197456 0.062249 0.042 Uiso 1 1 calc R U . . .
C60 C 0.2662(2) 0.23760(12) -0.02362(15) 0.0363(6) Uani 1 1 d . . . . .
H60 H 0.254927 0.209337 -0.053132 0.044 Uiso 1 1 calc R U . . .
C61 C 0.2800(2) 0.28600(12) -0.04902(14) 0.0349(6) Uani 1 1 d . . . . .
H61 H 0.278559 0.290783 -0.095970 0.042 Uiso 1 1 calc R U . . .
C62 C 0.2958(2) 0.32751(10) -0.00621(13) 0.0271(5) Uani 1 1 d . . . . .
H62 H 0.303815 0.360686 -0.024049 0.033 Uiso 1 1 calc R U . . .
C63 C 0.31298(18) 0.43121(9) 0.07170(12) 0.0223(5) Uani 1 1 d . . . . .
C64 C 0.21781(19) 0.44549(11) 0.04702(14) 0.0285(5) Uani 1 1 d . . . . .
H64 H 0.164096 0.424017 0.054324 0.034 Uiso 1 1 calc R U . . .
C65 C 0.2011(2) 0.49088(11) 0.01185(14) 0.0326(6) Uani 1 1 d . . . . .
H65 H 0.135984 0.500554 -0.004328 0.039 Uiso 1 1 calc R U . . .
C66 C 0.2793(2) 0.52214(10) 0.00029(13) 0.0298(6) Uani 1 1 d . . . . .
H66 H 0.267834 0.553028 -0.024179 0.036 Uiso 1 1 calc R U . . .
C67 C 0.3738(2) 0.50825(10) 0.02444(13) 0.0265(5) Uani 1 1 d . . . . .
H67 H 0.427335 0.529683 0.016586 0.032 Uiso 1 1 calc R U . . .
C68 C 0.39105(18) 0.46286(9) 0.06035(12) 0.0224(5) Uani 1 1 d . . . . .
H68 H 0.456154 0.453576 0.077040 0.027 Uiso 1 1 calc R U . . .
Cl3 Cl 0.96256(7) 0.12989(4) 0.51237(6) 0.0663(3) Uani 1 1 d . . . . .
C71 C 1.0272(3) 0.17710(18) 0.4726(3) 0.0706(12) Uani 1 1 d . . . . .
H71C H 1.085722 0.188045 0.502401 0.085 Uiso 0.730(19) 1 calc R U P A 2
H71D H 0.984726 0.207306 0.462223 0.085 Uiso 0.730(19) 1 calc R U P A 2
H71A H 0.994804 0.210387 0.478402 0.085 Uiso 0.270(19) 1 calc R U P A 1
H71B H 1.094291 0.179308 0.496239 0.085 Uiso 0.270(19) 1 calc R U P A 1
Cl4A Cl 1.0362(15) 0.1696(4) 0.3960(6) 0.088(4) Uani 0.270(19) 1 d . . P A 1
Cl4B Cl 1.0644(3) 0.1500(5) 0.3955(2) 0.115(2) Uani 0.730(19) 1 d . . P A 2
Cl5A Cl 1.02967(14) 0.48073(7) 0.43290(12) 0.0804(8) Uani 0.654(3) 1 d . . P B
2
Cl5B Cl 1.1164(3) 0.38735(10) 0.47105(19) 0.0629(12) Uani 0.346(3) 1 d . . P B
1
Cl6A Cl 1.0835(2) 0.48428(9) 0.40079(13) 0.0436(8) Uani 0.346(3) 1 d . . P B 1
Cl6B Cl 1.1734(2) 0.40265(15) 0.45699(13) 0.1199(13) Uani 0.654(3) 1 d . . P B
2
C70 C 1.0744(4) 0.4306(2) 0.4869(3) 0.0476(13) Uani 0.654(3) 1 d . . P B 2
H70A H 1.093568 0.444236 0.532338 0.057 Uiso 0.654(3) 1 calc R U P B 2
H70B H 1.022098 0.404793 0.489821 0.057 Uiso 0.654(3) 1 calc R U P B 2
C69 C 1.1628(7) 0.4481(4) 0.4565(5) 0.042(2) Uani 0.346(3) 1 d . . P B 1
H69A H 1.226645 0.444472 0.438092 0.050 Uiso 0.346(3) 1 calc R U P B 1
H69B H 1.174695 0.466647 0.499548 0.050 Uiso 0.346(3) 1 calc R U P B 1
P5 P 0.97279(5) 0.30436(3) 0.59294(4) 0.03059(15) Uani 1 1 d . . . . .
F1 F 0.93703(17) 0.36205(8) 0.58061(11) 0.0571(6) Uani 1 1 d . . . . .
F2 F 0.97716(17) 0.29724(9) 0.51452(10) 0.0608(6) Uani 1 1 d . . . . .
F3 F 1.08267(13) 0.32419(8) 0.60143(11) 0.0507(5) Uani 1 1 d . . . . .
F4 F 1.01083(19) 0.24753(7) 0.60721(13) 0.0633(6) Uani 1 1 d . . . . .
F5 F 0.96772(14) 0.31194(7) 0.67170(9) 0.0426(4) Uani 1 1 d . . . . .
F6 F 0.86290(15) 0.28497(12) 0.58575(11) 0.0724(8) 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 H 1.76(4) . ?
Cu1 Cu2 2.6157(5) . ?
Cu1 Cu3 3.0100(5) . ?
Cu1 Cu4 2.8589(5) . ?
Cu1 Cl2 2.4192(6) . ?
Cu1 P1 2.2016(7) . ?
Cu1 N1 2.068(2) . ?
Cu2 H 1.67(3) . ?
Cu2 Cu3 2.7483(5) . ?
Cu2 Cu4 2.8662(5) . ?
Cu2 Cl2 2.4645(6) . ?
Cu2 P2 2.2194(7) . ?
Cu2 N2 2.066(2) . ?
Cu3 H 1.71(4) . ?
Cu3 Cu4 2.6719(5) . ?
Cu3 Cl1 2.4225(7) . ?
Cu3 P3 2.2119(6) . ?
Cu3 N3 2.057(2) . ?
Cu4 H 1.72(4) . ?
Cu4 Cl1 2.4305(7) . ?
Cu4 P4 2.2113(7) . ?
Cu4 N4 2.061(2) . ?
P1 C56 1.833(3) . ?
P1 C57 1.822(3) . ?
P1 C63 1.836(2) . ?
P2 C22 1.838(3) . ?
P2 C23 1.817(3) . ?
P2 C29 1.833(2) . ?
P3 C5 1.839(2) . ?
P3 C6 1.822(2) . ?
P3 C12 1.829(2) . ?
P4 C39 1.845(3) . ?
P4 C40 1.821(3) . ?
P4 C46 1.834(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.352(3) . ?
N2 C35 1.339(3) . ?
N2 C39 1.343(3) . ?
N3 C18 1.345(3) . ?
N3 C22 1.353(3) . ?
N4 C52 1.345(3) . ?
N4 C56 1.352(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C6 C7 1.396(4) . ?
C6 C11 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(3) . ?
C12 C17 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(4) . ?
C29 C34 1.396(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C40 C41 1.387(4) . ?
C40 C45 1.393(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(4) . ?
C46 C51 1.393(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.385(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(4) . ?
C57 C58 1.400(3) . ?
C57 C62 1.392(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(4) . ?
C63 C68 1.391(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(3) . ?
C68 H68 0.9500 . ?
Cl3 C71 1.761(5) . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 Cl4A 1.569(16) . ?
C71 Cl4B 1.826(7) . ?
Cl5A C70 1.769(5) . ?
Cl5B C69 1.749(10) . ?
Cl6A C69 1.750(9) . ?
Cl6B C70 1.707(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
P5 F1 1.598(2) . ?
P5 F2 1.595(2) . ?
P5 F3 1.5841(19) . ?
P5 F4 1.591(2) . ?
P5 F5 1.6042(19) . ?
P5 F6 1.581(2) . ?

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
Cu2 Cu1 H 39.0(11) . . ?
Cu2 Cu1 Cu3 57.980(12) . . ?
Cu2 Cu1 Cu4 62.957(13) . . ?
Cu3 Cu1 H 29.2(12) . . ?
Cu4 Cu1 H 34.3(12) . . ?
Cu4 Cu1 Cu3 54.090(11) . . ?
Cl2 Cu1 H 97.5(11) . . ?
Cl2 Cu1 Cu2 58.458(17) . . ?
Cl2 Cu1 Cu3 110.574(19) . . ?
Cl2 Cu1 Cu4 113.385(19) . . ?
P1 Cu1 H 114.4(12) . . ?
P1 Cu1 Cu2 128.10(2) . . ?
P1 Cu1 Cu3 125.63(2) . . ?
P1 Cu1 Cu4 80.06(2) . . ?
P1 Cu1 Cl2 113.87(2) . . ?
N1 Cu1 H 116.0(12) . . ?
N1 Cu1 Cu2 113.62(6) . . ?
N1 Cu1 Cu3 88.82(6) . . ?
N1 Cu1 Cu4 139.67(6) . . ?
N1 Cu1 Cl2 92.67(6) . . ?
N1 Cu1 P1 118.10(6) . . ?
Cu1 Cu2 H 41.6(13) . . ?
Cu1 Cu2 Cu3 68.221(13) . . ?
Cu1 Cu2 Cu4 62.671(13) . . ?
Cu3 Cu2 H 35.9(13) . . ?
Cu3 Cu2 Cu4 56.789(12) . . ?
Cu4 Cu2 H 32.8(13) . . ?
Cl2 Cu2 Cu1 56.781(16) . . ?
Cl2 Cu2 H 98.3(13) . . ?
Cl2 Cu2 Cu3 118.213(19) . . ?
Cl2 Cu2 Cu4 111.714(19) . . ?
P2 Cu2 Cu1 131.46(2) . . ?
P2 Cu2 H 117.3(12) . . ?
P2 Cu2 Cu3 81.43(2) . . ?
P2 Cu2 Cu4 128.23(2) . . ?
P2 Cu2 Cl2 114.69(2) . . ?
N2 Cu2 Cu1 117.01(6) . . ?
N2 Cu2 H 121.6(13) . . ?
N2 Cu2 Cu3 141.98(6) . . ?
N2 Cu2 Cu4 90.73(6) . . ?
N2 Cu2 Cl2 90.39(6) . . ?
N2 Cu2 P2 110.34(6) . . ?
Cu1 Cu3 H 30.2(13) . . ?
Cu2 Cu3 Cu1 53.800(11) . . ?
Cu2 Cu3 H 35.0(12) . . ?
Cu4 Cu3 Cu1 60.067(12) . . ?
Cu4 Cu3 H 38.9(12) . . ?
Cu4 Cu3 Cu2 63.831(13) . . ?
Cl1 Cu3 Cu1 110.363(19) . . ?
Cl1 Cu3 H 95.7(12) . . ?
Cl1 Cu3 Cu2 113.82(2) . . ?
Cl1 Cu3 Cu4 56.738(17) . . ?
P3 Cu3 Cu1 78.981(19) . . ?
P3 Cu3 H 109.2(13) . . ?
P3 Cu3 Cu2 120.61(2) . . ?
P3 Cu3 Cu4 124.01(2) . . ?
P3 Cu3 Cl1 115.26(2) . . ?
N3 Cu3 Cu1 144.07(6) . . ?
N3 Cu3 H 124.7(13) . . ?
N3 Cu3 Cu2 92.44(6) . . ?
N3 Cu3 Cu4 120.07(6) . . ?
N3 Cu3 Cl1 93.38(6) . . ?
N3 Cu3 P3 115.54(6) . . ?
Cu1 Cu4 H 35.2(13) . . ?
Cu1 Cu4 Cu2 54.372(11) . . ?
Cu2 Cu4 H 31.7(12) . . ?
Cu3 Cu4 Cu1 65.843(13) . . ?
Cu3 Cu4 H 38.5(12) . . ?
Cu3 Cu4 Cu2 59.380(12) . . ?
Cl1 Cu4 Cu1 115.22(2) . . ?
Cl1 Cu4 H 95.0(12) . . ?
Cl1 Cu4 Cu2 109.61(2) . . ?
Cl1 Cu4 Cu3 56.450(17) . . ?
P4 Cu4 Cu1 122.45(2) . . ?
P4 Cu4 H 112.8(12) . . ?
P4 Cu4 Cu2 81.15(2) . . ?
P4 Cu4 Cu3 123.62(2) . . ?
P4 Cu4 Cl1 112.87(3) . . ?
N4 Cu4 Cu1 89.91(6) . . ?
N4 Cu4 H 121.0(13) . . ?
N4 Cu4 Cu2 143.00(6) . . ?
N4 Cu4 Cu3 118.69(6) . . ?
N4 Cu4 Cl1 93.24(6) . . ?
N4 Cu4 P4 117.01(6) . . ?
Cu3 Cl1 Cu4 66.812(18) . . ?
Cu1 Cl2 Cu2 64.760(17) . . ?
C56 P1 Cu1 113.12(8) . . ?
C56 P1 C63 99.51(11) . . ?
C57 P1 Cu1 112.71(8) . . ?
C57 P1 C56 104.80(12) . . ?
C57 P1 C63 104.93(11) . . ?
C63 P1 Cu1 120.00(8) . . ?
C22 P2 Cu2 114.24(8) . . ?
C23 P2 Cu2 110.98(8) . . ?
C23 P2 C22 104.10(11) . . ?
C23 P2 C29 106.36(11) . . ?
C29 P2 Cu2 119.11(8) . . ?
C29 P2 C22 100.55(11) . . ?
C5 P3 Cu3 114.20(8) . . ?
C6 P3 Cu3 114.48(8) . . ?
C6 P3 C5 102.73(11) . . ?
C6 P3 C12 107.20(11) . . ?
C12 P3 Cu3 117.53(8) . . ?
C12 P3 C5 98.62(11) . . ?
C39 P4 Cu4 115.13(8) . . ?
C40 P4 Cu4 114.21(8) . . ?
C40 P4 C39 106.06(11) . . ?
C40 P4 C46 102.60(11) . . ?
C46 P4 Cu4 119.01(8) . . ?
C46 P4 C39 97.67(11) . . ?
C1 N1 Cu1 113.27(16) . . ?
C1 N1 C5 118.2(2) . . ?
C5 N1 Cu1 126.49(16) . . ?
C35 N2 Cu2 113.62(16) . . ?
C35 N2 C39 118.7(2) . . ?
C39 N2 Cu2 127.16(17) . . ?
C18 N3 Cu3 116.61(17) . . ?
C18 N3 C22 118.2(2) . . ?
C22 N3 Cu3 125.15(17) . . ?
C52 N4 Cu4 115.74(19) . . ?
C52 N4 C56 118.1(2) . . ?
C56 N4 Cu4 125.68(17) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 P3 113.34(17) . . ?
N1 C5 C4 121.7(2) . . ?
C4 C5 P3 124.89(19) . . ?
C7 C6 P3 117.53(19) . . ?
C11 C6 P3 123.39(19) . . ?
C11 C6 C7 118.9(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C13 C12 P3 121.18(19) . . ?
C17 C12 P3 119.51(18) . . ?
C17 C12 C13 119.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.0(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C19 122.6(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
N3 C22 P2 113.10(17) . . ?
N3 C22 C21 122.1(2) . . ?
C21 C22 P2 124.7(2) . . ?
C24 C23 P2 119.8(2) . . ?
C28 C23 P2 120.2(2) . . ?
C28 C23 C24 119.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.1(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P2 122.3(2) . . ?
C34 C29 P2 118.36(19) . . ?
C34 C29 C30 119.3(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
N2 C35 H35 118.5 . . ?
N2 C35 C36 123.0(2) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
N2 C39 P4 112.75(17) . . ?
N2 C39 C38 121.3(2) . . ?
C38 C39 P4 125.8(2) . . ?
C41 C40 P4 122.6(2) . . ?
C41 C40 C45 118.7(2) . . ?
C45 C40 P4 118.3(2) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
C47 C46 P4 119.78(19) . . ?
C51 C46 P4 120.94(19) . . ?
C51 C46 C47 119.2(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(2) . . ?
C50 C51 H51 120.0 . . ?
N4 C52 H52 118.6 . . ?
N4 C52 C53 122.8(3) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.8(3) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.8(3) . . ?
C56 C55 H55 120.6 . . ?
N4 C56 P1 113.10(18) . . ?
N4 C56 C55 122.1(2) . . ?
C55 C56 P1 124.7(2) . . ?
C58 C57 P1 118.95(19) . . ?
C62 C57 P1 121.42(19) . . ?
C62 C57 C58 119.2(2) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.1(3) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(3) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(3) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.3(2) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 P1 121.37(19) . . ?
C68 C63 P1 119.39(19) . . ?
C68 C63 C64 119.2(2) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(2) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(2) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 120.1(2) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
Cl3 C71 H71C 110.0 . . ?
Cl3 C71 H71D 110.0 . . ?
Cl3 C71 H71A 108.0 . . ?
Cl3 C71 H71B 108.0 . . ?
Cl3 C71 Cl4B 108.3(4) . . ?
H71C C71 H71D 108.4 . . ?
H71A C71 H71B 107.3 . . ?
Cl4A C71 Cl3 117.0(5) . . ?
Cl4A C71 H71A 108.0 . . ?
Cl4A C71 H71B 108.0 . . ?
Cl4B C71 H71C 110.0 . . ?
Cl4B C71 H71D 110.0 . . ?
Cl5A C70 H70A 109.7 . . ?
Cl5A C70 H70B 109.7 . . ?
Cl6B C70 Cl5A 109.7(3) . . ?
Cl6B C70 H70A 109.7 . . ?
Cl6B C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
Cl5B C69 Cl6A 112.7(5) . . ?
Cl5B C69 H69A 109.0 . . ?
Cl5B C69 H69B 109.0 . . ?
Cl6A C69 H69A 109.0 . . ?
Cl6A C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
F1 P5 F5 89.47(11) . . ?
F2 P5 F1 90.06(13) . . ?
F2 P5 F5 179.49(14) . . ?
F3 P5 F1 88.82(12) . . ?
F3 P5 F2 90.43(12) . . ?
F3 P5 F4 89.86(12) . . ?
F3 P5 F5 89.75(11) . . ?
F4 P5 F1 178.13(14) . . ?
F4 P5 F2 91.27(13) . . ?
F4 P5 F5 89.20(12) . . ?
F6 P5 F1 90.92(15) . . ?
F6 P5 F2 90.56(12) . . ?
F6 P5 F3 178.97(14) . . ?
F6 P5 F4 90.38(15) . . ?
F6 P5 F5 89.26(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
Cu1 P1 C56 N4 43.36(19) . . . . ?
Cu1 P1 C56 C55 -139.5(2) . . . . ?
Cu1 P1 C57 C58 62.8(2) . . . . ?
Cu1 P1 C57 C62 -109.6(2) . . . . ?
Cu1 P1 C63 C64 -166.83(19) . . . . ?
Cu1 P1 C63 C68 11.5(2) . . . . ?
Cu1 N1 C1 C2 161.5(2) . . . . ?
Cu1 N1 C5 P3 23.0(3) . . . . ?
Cu1 N1 C5 C4 -159.35(18) . . . . ?
Cu2 P2 C22 N3 34.80(19) . . . . ?
Cu2 P2 C22 C21 -147.90(19) . . . . ?
Cu2 P2 C23 C24 75.1(2) . . . . ?
Cu2 P2 C23 C28 -94.9(2) . . . . ?
Cu2 P2 C29 C30 -164.35(18) . . . . ?
Cu2 P2 C29 C34 13.1(2) . . . . ?
Cu2 N2 C35 C36 170.5(2) . . . . ?
Cu2 N2 C39 P4 16.4(3) . . . . ?
Cu2 N2 C39 C38 -168.1(2) . . . . ?
Cu3 P3 C5 N1 -48.83(19) . . . . ?
Cu3 P3 C5 C4 133.58(19) . . . . ?
Cu3 P3 C6 C7 -54.2(2) . . . . ?
Cu3 P3 C6 C11 121.34(19) . . . . ?
Cu3 P3 C12 C13 167.94(18) . . . . ?
Cu3 P3 C12 C17 -8.0(2) . . . . ?
Cu3 N3 C18 C19 -176.5(2) . . . . ?
Cu3 N3 C22 P2 -6.8(3) . . . . ?
Cu3 N3 C22 C21 175.80(18) . . . . ?
Cu4 P4 C39 N2 -39.6(2) . . . . ?
Cu4 P4 C39 C38 145.1(2) . . . . ?
Cu4 P4 C40 C41 -84.3(3) . . . . ?
Cu4 P4 C40 C45 88.2(2) . . . . ?
Cu4 P4 C46 C47 -179.35(17) . . . . ?
Cu4 P4 C46 C51 3.3(2) . . . . ?
Cu4 N4 C52 C53 -171.4(2) . . . . ?
Cu4 N4 C56 P1 -12.7(3) . . . . ?
Cu4 N4 C56 C55 170.08(19) . . . . ?
P1 C57 C58 C59 -173.5(2) . . . . ?
P1 C57 C62 C61 171.7(2) . . . . ?
P1 C63 C64 C65 178.0(2) . . . . ?
P1 C63 C68 C67 -178.54(19) . . . . ?
P2 C23 C24 C25 -173.8(2) . . . . ?
P2 C23 C28 C27 172.8(2) . . . . ?
P2 C29 C30 C31 176.2(2) . . . . ?
P2 C29 C34 C33 -176.95(19) . . . . ?
P3 C6 C7 C8 177.7(2) . . . . ?
P3 C6 C11 C10 -178.4(2) . . . . ?
P3 C12 C13 C14 -175.2(2) . . . . ?
P3 C12 C17 C16 175.05(19) . . . . ?
P4 C40 C41 C42 176.9(3) . . . . ?
P4 C40 C45 C44 -176.4(2) . . . . ?
P4 C46 C47 C48 -176.1(2) . . . . ?
P4 C46 C51 C50 176.7(2) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
N2 C35 C36 C37 -0.6(4) . . . . ?
N3 C18 C19 C20 -0.2(4) . . . . ?
N4 C52 C53 C54 -0.1(4) . . . . ?
C1 N1 C5 P3 -174.33(19) . . . . ?
C1 N1 C5 C4 3.4(4) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C3 C4 C5 P3 177.1(2) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C5 P3 C6 C7 70.1(2) . . . . ?
C5 P3 C6 C11 -114.3(2) . . . . ?
C5 P3 C12 C13 44.8(2) . . . . ?
C5 P3 C12 C17 -131.1(2) . . . . ?
C5 N1 C1 C2 -3.4(4) . . . . ?
C6 P3 C5 N1 -173.39(17) . . . . ?
C6 P3 C5 C4 9.0(2) . . . . ?
C6 P3 C12 C13 -61.5(2) . . . . ?
C6 P3 C12 C17 122.6(2) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C6 C11 C10 -2.9(4) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C6 1.9(4) . . . . ?
C11 C6 C7 C8 1.9(4) . . . . ?
C12 P3 C5 N1 76.67(18) . . . . ?
C12 P3 C5 C4 -100.9(2) . . . . ?
C12 P3 C6 C7 173.5(2) . . . . ?
C12 P3 C6 C11 -10.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C12 C17 C16 -1.0(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C18 N3 C22 P2 175.82(18) . . . . ?
C18 N3 C22 C21 -1.6(4) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 P2 -176.0(2) . . . . ?
C20 C21 C22 N3 1.1(4) . . . . ?
C22 P2 C23 C24 -48.2(2) . . . . ?
C22 P2 C23 C28 141.7(2) . . . . ?
C22 P2 C29 C30 -38.8(2) . . . . ?
C22 P2 C29 C34 138.7(2) . . . . ?
C22 N3 C18 C19 1.1(4) . . . . ?
C23 P2 C22 N3 155.99(17) . . . . ?
C23 P2 C22 C21 -26.7(2) . . . . ?
C23 P2 C29 C30 69.5(2) . . . . ?
C23 P2 C29 C34 -113.1(2) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C24 C23 C28 C27 2.7(4) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
C28 C23 C24 C25 -3.6(4) . . . . ?
C29 P2 C22 N3 -94.00(18) . . . . ?
C29 P2 C22 C21 83.3(2) . . . . ?
C29 P2 C23 C24 -153.9(2) . . . . ?
C29 P2 C23 C28 36.1(2) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C34 C29 C30 C31 -1.3(4) . . . . ?
C35 N2 C39 P4 -172.17(18) . . . . ?
C35 N2 C39 C38 3.3(4) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 P4 172.9(2) . . . . ?
C37 C38 C39 N2 -2.0(4) . . . . ?
C39 P4 C40 C41 43.5(3) . . . . ?
C39 P4 C40 C45 -143.9(2) . . . . ?
C39 P4 C46 C47 56.3(2) . . . . ?
C39 P4 C46 C51 -121.1(2) . . . . ?
C39 N2 C35 C36 -2.1(4) . . . . ?
C40 P4 C39 N2 -166.98(18) . . . . ?
C40 P4 C39 C38 17.8(3) . . . . ?
C40 P4 C46 C47 -52.2(2) . . . . ?
C40 P4 C46 C51 130.4(2) . . . . ?
C40 C41 C42 C43 -1.4(6) . . . . ?
C41 C40 C45 C44 -3.6(4) . . . . ?
C41 C42 C43 C44 -2.5(6) . . . . ?
C42 C43 C44 C45 3.3(5) . . . . ?
C43 C44 C45 C40 -0.2(4) . . . . ?
C45 C40 C41 C42 4.4(5) . . . . ?
C46 P4 C39 N2 87.49(19) . . . . ?
C46 P4 C39 C38 -87.8(3) . . . . ?
C46 P4 C40 C41 145.5(3) . . . . ?
C46 P4 C40 C45 -42.0(2) . . . . ?
C46 C47 C48 C49 -1.0(4) . . . . ?
C47 C46 C51 C50 -0.7(4) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C49 C50 C51 C46 -0.3(4) . . . . ?
C51 C46 C47 C48 1.4(4) . . . . ?
C52 N4 C56 P1 175.30(19) . . . . ?
C52 N4 C56 C55 -1.9(4) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C53 C54 C55 C56 0.1(4) . . . . ?
C54 C55 C56 P1 -175.7(2) . . . . ?
C54 C55 C56 N4 1.2(4) . . . . ?
C56 P1 C57 C58 -60.7(2) . . . . ?
C56 P1 C57 C62 127.0(2) . . . . ?
C56 P1 C63 C64 -43.0(2) . . . . ?
C56 P1 C63 C68 135.3(2) . . . . ?
C56 N4 C52 C53 1.4(4) . . . . ?
C57 P1 C56 N4 166.52(18) . . . . ?
C57 P1 C56 C55 -16.4(2) . . . . ?
C57 P1 C63 C64 65.2(2) . . . . ?
C57 P1 C63 C68 -116.5(2) . . . . ?
C57 C58 C59 C60 1.9(5) . . . . ?
C58 C57 C62 C61 -0.7(4) . . . . ?
C58 C59 C60 C61 -1.2(5) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C60 C61 C62 C57 1.3(4) . . . . ?
C62 C57 C58 C59 -0.9(4) . . . . ?
C63 P1 C56 N4 -85.16(19) . . . . ?
C63 P1 C56 C55 92.0(2) . . . . ?
C63 P1 C57 C58 -165.0(2) . . . . ?
C63 P1 C57 C62 22.7(2) . . . . ?
C63 C64 C65 C66 0.8(4) . . . . ?
C64 C63 C68 C67 -0.2(4) . . . . ?
C64 C65 C66 C67 -0.6(4) . . . . ?
C65 C66 C67 C68 0.1(4) . . . . ?
C66 C67 C68 C63 0.3(4) . . . . ?
C68 C63 C64 C65 -0.4(4) . . . . ?

_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
;
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2039343'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H57 Cu4 I2 N4 P4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C69 H59 Cl2 Cu4 F6 I2 N4 P5'
_chemical_formula_weight         1791.91
_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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.42630(10)
_cell_length_b                   12.03160(10)
_cell_length_c                   35.2262(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.5280(10)
_cell_angle_gamma                90
_cell_volume                     6955.14(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25472
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0500
_cell_measurement_theta_min      2.9170
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    10.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            49484
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.941
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -6.00   0.50    0.10    --  -46.81 113.00 171.00  160
  2  ω     34.00  60.00   0.50    0.10    --   46.81-113.00  79.00   52
  3  ω   -119.00 -78.00   0.50    0.40    --  -88.50-113.00  79.00   82
  4  ω    -76.00 -50.00   0.50    0.40    --  -88.50 113.00 171.00   52
  5  ω     33.00 107.00   0.50    0.40    --  105.73-113.00  79.00  148
  6  ω    112.00 137.00   0.50    0.40    --  105.73 113.00 171.00   50
  7  ω   -109.00 -71.00   0.50    0.10    --  -46.81-125.00-120.00   76
  8  ω   -114.00 -88.00   0.50    0.10    --  -46.81-125.00 -90.00   52
  9  ω    -60.00  27.00   0.50    0.10    --  -46.81  19.00  90.00  174
 10  ω   -114.00 -77.00   0.50    0.10    --  -46.81-125.00-150.00   74
 11  ω   -160.00-130.00   0.50    0.40    --  -88.50 -94.00-150.00   60
 12  ω   -138.00-112.00   0.50    0.40    --  -88.50 -94.00 -90.00   52
 13  ω   -101.00 -74.00   0.50    0.40    --  -88.50 -45.00 120.00   54
 14  ω   -110.00 -81.00   0.50    0.40    --  -88.50 -94.00-150.00   58
 15  ω   -161.00-117.00   0.50    0.40    --  -88.50 -45.00 120.00   88
 16  ω     39.00  73.00   0.50    0.40    --  105.73 -94.00 120.00   68
 17  ω    150.00 178.00   0.50    0.40    --  105.73  45.00-120.00   56
 18  ω     92.00 142.00   0.50    0.40    --  105.73  45.00-120.00  100
 19  ω     33.00 114.00   0.50    0.40    --  105.73-125.00 -90.00  162
 20  ω     92.00 146.00   0.50    0.40    --  105.73 125.00 -90.00  108
 21  ω     35.00 107.00   0.50    0.40    --  105.73 -94.00 -60.00  144
 22  ω     88.00 160.00   0.50    0.40    --  105.73  77.00  60.00  144
 23  ω     78.00 105.00   0.50    0.40    --  105.73 -94.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12826
_reflns_number_total             13832
_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 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         13832
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+10.9395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cu1-H \\sim Cu2-H \\sim Cu4-H \\sim Cu3-H
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(H) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B)
4.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C51(H51), C19(H19), C20(H20), C26(H26), C2(H2), C5(H5), C4(H4),
 C23(H23), C53(H53), C16(H16), C50(H50), C68(H68), C56(H56), C24(H24), C65(H65),
  C39(H39), C48(H48), C54(H54), C62(H62), C49(H49), C59(H59), C25(H25),
 C22(H22), C21(H21), C47(H47), C7(H7), C15(H15), C29(H29), C11(H11), C66(H66),
 C3(H3), C60(H60), C55(H55), C43(H43), C12(H12), C30(H30), C10(H10), C13(H13),
 C61(H61), C41(H41), C67(H67), C8(H8), C9(H9), C45(H45), C58(H58), C33(H33),
 C14(H14), C35(H35), C44(H44), C31(H31), C42(H42), C32(H32), C36(H36), C38(H38),
  C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.16935(2) 0.20286(2) 0.32672(2) 0.01631(5) Uani 1 1 d . . . . .
I2 I 0.10049(2) 0.63885(2) 0.44068(2) 0.02004(5) Uani 1 1 d . . . . .
Cu1 Cu 0.21449(2) 0.30430(3) 0.39201(2) 0.01429(9) Uani 1 1 d D . . . .
Cu2 Cu 0.11929(2) 0.40918(3) 0.34149(2) 0.01461(9) Uani 1 1 d D . . . .
Cu4 Cu 0.20827(2) 0.55640(3) 0.39035(2) 0.01489(9) Uani 1 1 d D . . . .
Cu3 Cu 0.10528(3) 0.42369(4) 0.42591(2) 0.01623(9) Uani 1 1 d D . . . .
P4 P 0.33400(4) 0.53610(6) 0.41685(2) 0.01481(14) Uani 1 1 d . . . . .
P1 P 0.19468(4) 0.18646(6) 0.43992(2) 0.01447(14) Uani 1 1 d . . . . .
P2 P -0.01833(4) 0.40786(7) 0.34380(2) 0.01718(15) Uani 1 1 d . . . . .
P3 P 0.17795(4) 0.51962(6) 0.29869(2) 0.01482(14) Uani 1 1 d . . . . .
P5 P 0.69090(5) 1.01570(7) 0.38882(3) 0.02506(18) Uani 1 1 d . . . . .
Cl1 Cl 0.64815(7) 1.38292(11) 0.32726(4) 0.0570(3) Uani 1 1 d . . . . .
Cl2 Cl 0.62955(9) 1.25857(15) 0.25637(4) 0.0740(4) Uani 1 1 d . . . . .
F1 F 0.67358(14) 1.14636(18) 0.38397(8) 0.0448(6) Uani 1 1 d . . . A 2
F2 F 0.60091(14) 0.9989(2) 0.40276(9) 0.0521(7) Uani 1 1 d . . . B 2
N2 N 0.14525(15) 0.3596(2) 0.48044(7) 0.0159(5) Uani 1 1 d . . . . .
N1 N 0.34010(15) 0.3202(2) 0.39138(7) 0.0148(5) Uani 1 1 d . . . . .
F3 F 0.72443(18) 1.0369(2) 0.43109(7) 0.0535(7) Uani 1 1 d . . . C 2
N4 N 0.18707(15) 0.6816(2) 0.35067(7) 0.0178(5) Uani 1 1 d . . . . .
N3 N -0.01222(15) 0.3614(2) 0.41971(7) 0.0164(5) Uani 1 1 d . . . . .
C63 C 0.41401(18) 0.6309(2) 0.40269(9) 0.0184(6) Uani 1 1 d . . . . .
C52 C 0.16960(18) 0.6655(3) 0.31304(8) 0.0174(6) Uani 1 1 d . . . . .
C1 C 0.38534(17) 0.4023(2) 0.40810(8) 0.0167(6) Uani 1 1 d . . . . .
C17 C 0.10948(18) 0.0889(2) 0.43758(9) 0.0189(6) Uani 1 1 d . . . . .
C18 C 0.18015(17) 0.2589(2) 0.48504(8) 0.0156(5) Uani 1 1 d . . . . .
C64 C 0.47631(18) 0.6715(3) 0.42721(10) 0.0213(6) Uani 1 1 d . . . . .
H64 H 0.476450 0.655795 0.453062 0.026 Uiso 1 1 calc R U . . .
C27 C -0.05833(18) 0.3471(3) 0.38720(8) 0.0174(6) Uani 1 1 d . . . . .
C51 C 0.33155(19) 0.4197(3) 0.30453(8) 0.0188(6) Uani 1 1 d . . . . .
H51 H 0.305434 0.362540 0.316949 0.023 Uiso 1 1 calc R U . . .
C19 C 0.20018(19) 0.2141(3) 0.52074(9) 0.0205(6) Uani 1 1 d . . . . .
H19 H 0.224714 0.144591 0.523014 0.025 Uiso 1 1 calc R U . . .
C20 C 0.18281(19) 0.2751(3) 0.55283(9) 0.0217(6) Uani 1 1 d . . . . .
H20 H 0.195963 0.247376 0.576966 0.026 Uiso 1 1 calc R U . . .
C40 C 0.13066(19) 0.5151(3) 0.25094(9) 0.0199(6) Uani 1 1 d . . . . .
C26 C -0.13379(19) 0.2952(3) 0.38717(9) 0.0237(7) Uani 1 1 d . . . . .
H26 H -0.164084 0.285926 0.364462 0.028 Uiso 1 1 calc R U . . .
C34 C -0.07039(19) 0.3261(3) 0.30621(9) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.46854(19) 0.3895(3) 0.41581(10) 0.0246(7) Uani 1 1 d . . . . .
H2 H 0.498122 0.446118 0.427974 0.030 Uiso 1 1 calc R U . . .
C5 C 0.37932(18) 0.2273(2) 0.38055(8) 0.0170(6) Uani 1 1 d . . . . .
H5 H 0.348987 0.171596 0.368293 0.020 Uiso 1 1 calc R U . . .
C46 C 0.28699(18) 0.5113(3) 0.29090(8) 0.0177(6) Uani 1 1 d . . . . .
C6 C 0.28390(18) 0.0981(3) 0.44857(8) 0.0184(6) Uani 1 1 d . . . . .
C4 C 0.46166(19) 0.2110(3) 0.38675(9) 0.0210(6) Uani 1 1 d . . . . .
H4 H 0.486236 0.146148 0.378537 0.025 Uiso 1 1 calc R U . . .
C23 C -0.04361(19) 0.3250(3) 0.45221(9) 0.0197(6) Uani 1 1 d . . . . .
H23 H -0.013037 0.335532 0.474776 0.024 Uiso 1 1 calc R U . . .
C53 C 0.1457(2) 0.7529(3) 0.28915(9) 0.0225(6) Uani 1 1 d . . . . .
H53 H 0.134531 0.740076 0.263415 0.027 Uiso 1 1 calc R U . . .
C16 C 0.04913(19) 0.1017(3) 0.40910(9) 0.0203(6) Uani 1 1 d . . . . .
H16 H 0.053616 0.158213 0.391302 0.024 Uiso 1 1 calc R U . . .
C50 C 0.41502(19) 0.4139(3) 0.29953(9) 0.0224(6) Uani 1 1 d . . . . .
H50 H 0.444636 0.352946 0.308710 0.027 Uiso 1 1 calc R U . . .
C68 C 0.4146(2) 0.6567(3) 0.36395(9) 0.0237(7) Uani 1 1 d . . . . .
H68 H 0.372565 0.631668 0.347561 0.028 Uiso 1 1 calc R U . . .
C56 C 0.1824(2) 0.7854(3) 0.36409(9) 0.0226(6) Uani 1 1 d . . . . .
H56 H 0.196776 0.797642 0.389583 0.027 Uiso 1 1 calc R U . . .
C57 C 0.33674(18) 0.5495(3) 0.46838(9) 0.0187(6) Uani 1 1 d . . . . .
C24 C -0.1181(2) 0.2732(3) 0.45406(9) 0.0241(7) Uani 1 1 d . . . . .
H24 H -0.136939 0.249468 0.477216 0.029 Uiso 1 1 calc R U . . .
C65 C 0.5383(2) 0.7360(3) 0.41259(10) 0.0259(7) Uani 1 1 d . . . . .
H65 H 0.579448 0.763899 0.428901 0.031 Uiso 1 1 calc R U . . .
C39 C -0.0665(2) 0.2104(3) 0.30791(10) 0.0270(7) Uani 1 1 d . . . . .
H39 H -0.040568 0.175975 0.328759 0.032 Uiso 1 1 calc R U . . .
C48 C 0.41001(19) 0.5893(3) 0.26681(9) 0.0217(6) Uani 1 1 d . . . . .
H48 H 0.436030 0.645575 0.253898 0.026 Uiso 1 1 calc R U . . .
C54 C 0.1386(2) 0.8586(3) 0.30378(10) 0.0249(7) Uani 1 1 d . . . . .
H54 H 0.121580 0.917270 0.288199 0.030 Uiso 1 1 calc R U . . .
C62 C 0.34600(19) 0.4595(3) 0.49272(9) 0.0229(6) Uani 1 1 d . . . . .
H62 H 0.356117 0.389120 0.483067 0.027 Uiso 1 1 calc R U . . .
C49 C 0.45424(19) 0.4990(3) 0.28085(9) 0.0232(6) Uani 1 1 d . . . . .
H49 H 0.510116 0.495275 0.277768 0.028 Uiso 1 1 calc R U . . .
C59 C 0.3191(2) 0.6702(3) 0.52237(10) 0.0278(7) Uani 1 1 d . . . . .
H59 H 0.311668 0.740927 0.532293 0.033 Uiso 1 1 calc R U . . .
C25 C -0.1641(2) 0.2572(3) 0.42084(10) 0.0265(7) Uani 1 1 d . . . . .
H25 H -0.214368 0.221768 0.421049 0.032 Uiso 1 1 calc R U . . .
C28 C -0.07250(19) 0.5415(3) 0.34312(9) 0.0229(6) Uani 1 1 d . . . . .
C22 C 0.12850(19) 0.4173(3) 0.51185(9) 0.0217(6) Uani 1 1 d . . . . .
H22 H 0.104290 0.486823 0.508945 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1456(2) 0.3781(3) 0.54841(9) 0.0231(6) Uani 1 1 d . . . . .
H21 H 0.132320 0.419933 0.569467 0.028 Uiso 1 1 calc R U . . .
C47 C 0.32700(19) 0.5958(3) 0.27203(9) 0.0197(6) Uani 1 1 d . . . . .
H47 H 0.297711 0.657045 0.262879 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2905(2) 0.0011(3) 0.42691(9) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.245576 -0.024308 0.412437 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0179(2) 0.0313(3) 0.40682(10) 0.0279(7) Uani 1 1 d . . . . .
H15 H -0.058243 0.040498 0.387738 0.033 Uiso 1 1 calc R U . . .
C29 C -0.0273(2) 0.6385(3) 0.34691(9) 0.0252(7) Uani 1 1 d . . . . .
H29 H 0.029325 0.634834 0.348903 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3518(2) 0.1338(3) 0.47008(9) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.348538 0.197807 0.484750 0.029 Uiso 1 1 calc R U . . .
C66 C 0.5393(2) 0.7586(3) 0.37430(11) 0.0283(7) Uani 1 1 d . . . . .
H66 H 0.581510 0.800324 0.364814 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5076(2) 0.2928(3) 0.40545(10) 0.0262(7) Uani 1 1 d . . . . .
H3 H 0.563015 0.282920 0.410881 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3267(2) 0.5796(3) 0.54640(10) 0.0305(8) Uani 1 1 d . . . . .
H60 H 0.322760 0.589161 0.572455 0.037 Uiso 1 1 calc R U . . .
C55 C 0.1573(2) 0.8759(3) 0.34192(10) 0.0253(7) Uani 1 1 d . . . . .
H55 H 0.153131 0.946278 0.352549 0.030 Uiso 1 1 calc R U . . .
C43 C 0.0506(2) 0.4870(3) 0.18014(9) 0.0286(7) Uani 1 1 d . . . . .
H43 H 0.023716 0.476663 0.156612 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1026(2) 0.0035(3) 0.46423(10) 0.0268(7) Uani 1 1 d . . . . .
H12 H 0.142596 -0.005905 0.483485 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0660(2) 0.7416(3) 0.34774(10) 0.0322(8) Uani 1 1 d . . . . .
H30 H -0.035249 0.806269 0.350102 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4243(2) 0.0750(3) 0.46991(10) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.469323 0.099449 0.484538 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0357(2) -0.0669(3) 0.46172(11) 0.0320(8) Uani 1 1 d . . . . .
H13 H 0.031066 -0.123940 0.479329 0.038 Uiso 1 1 calc R U . . .
C61 C 0.3401(2) 0.4748(3) 0.53183(10) 0.0289(7) Uani 1 1 d . . . . .
H61 H 0.345166 0.414219 0.548142 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0497(2) 0.5451(3) 0.24528(10) 0.0303(8) Uani 1 1 d . . . . .
H41 H 0.021644 0.574452 0.265342 0.036 Uiso 1 1 calc R U . . .
C67 C 0.4773(2) 0.7194(3) 0.34987(10) 0.0293(7) Uani 1 1 d . . . . .
H67 H 0.477877 0.735112 0.324034 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3629(2) -0.0574(3) 0.42676(10) 0.0286(7) Uani 1 1 d . . . . .
H8 H 0.366447 -0.121835 0.412333 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4299(2) -0.0202(3) 0.44799(10) 0.0296(8) Uani 1 1 d . . . . .
H9 H 0.478916 -0.058866 0.447616 0.036 Uiso 1 1 calc R U . . .
C45 C 0.1713(2) 0.4721(3) 0.22058(10) 0.0315(8) Uani 1 1 d . . . . .
H45 H 0.226013 0.452752 0.223764 0.038 Uiso 1 1 calc R U . . .
C58 C 0.32267(19) 0.6554(3) 0.48341(9) 0.0226(6) Uani 1 1 d . . . . .
H58 H 0.315679 0.715962 0.467182 0.027 Uiso 1 1 calc R U . . .
C33 C -0.1573(2) 0.5478(3) 0.34099(10) 0.0306(8) Uani 1 1 d . . . . .
H33 H -0.188385 0.483326 0.338802 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0237(2) -0.0533(3) 0.43350(11) 0.0319(8) Uani 1 1 d . . . . .
H14 H -0.068253 -0.100986 0.432182 0.038 Uiso 1 1 calc R U . . .
C35 C -0.1078(2) 0.3761(4) 0.27429(10) 0.0350(8) Uani 1 1 d . . . . .
H35 H -0.110915 0.453121 0.272762 0.042 Uiso 1 1 calc R U . . .
C44 C 0.1311(2) 0.4577(4) 0.18549(11) 0.0367(9) Uani 1 1 d . . . . .
H44 H 0.158833 0.427949 0.165409 0.044 Uiso 1 1 calc R U . . .
C31 C -0.1493(2) 0.7476(3) 0.34509(10) 0.0350(9) Uani 1 1 d . . . . .
H31 H -0.175233 0.816316 0.345267 0.042 Uiso 1 1 calc R U . . .
C42 C 0.0099(2) 0.5320(3) 0.20993(11) 0.0339(8) Uani 1 1 d . . . . .
H42 H -0.044283 0.553474 0.206361 0.041 Uiso 1 1 calc R U . . .
C32 C -0.1948(2) 0.6508(4) 0.34214(11) 0.0377(9) Uani 1 1 d . . . . .
H32 H -0.251412 0.655056 0.340912 0.045 Uiso 1 1 calc R U . . .
C36 C -0.1408(3) 0.3109(4) 0.24456(11) 0.0459(11) Uani 1 1 d . . . . .
H36 H -0.164521 0.344784 0.223071 0.055 Uiso 1 1 calc R U . . .
C38 C -0.1013(2) 0.1460(4) 0.27862(12) 0.0376(9) Uani 1 1 d . . . . .
H38 H -0.099747 0.068864 0.280365 0.045 Uiso 1 1 calc R U . . .
C37 C -0.1381(3) 0.1958(4) 0.24703(12) 0.0447(11) Uani 1 1 d . . . . .
H37 H -0.160977 0.152491 0.227478 0.054 Uiso 1 1 calc R U . . .
C69 C 0.6771(4) 1.2632(6) 0.30220(15) 0.0647(15) Uani 1 1 d . . . . .
H69A H 0.735806 1.262977 0.300084 0.078 Uiso 1 1 calc R U . . .
H69B H 0.662374 1.197417 0.316266 0.078 Uiso 1 1 calc R U . . .
H H 0.1635(9) 0.4277(9) 0.3864(3) 0.041(12) Uani 1 1 d D U . . .
F4 F 0.70768(14) 0.88619(19) 0.39311(9) 0.0514(7) Uani 1 1 d . . . D 1
F5 F 0.77978(14) 1.0347(2) 0.37372(8) 0.0511(7) Uani 1 1 d . . . E 1
F6 F 0.65663(18) 0.9949(2) 0.34626(8) 0.0565(7) Uani 1 1 d . . . F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6794(4) . ?
I1 Cu2 2.6734(5) . ?
I2 Cu4 2.7456(5) . ?
I2 Cu3 2.6423(5) . ?
Cu1 Cu2 2.6380(6) . ?
Cu1 Cu4 3.0354(6) . ?
Cu1 Cu3 2.6261(6) . ?
Cu1 P1 2.2390(8) . ?
Cu1 N1 2.073(2) . ?
Cu1 H 1.712(12) . ?
Cu2 Cu4 2.8309(6) . ?
Cu2 Cu3 2.9977(6) . ?
Cu2 P2 2.2657(8) . ?
Cu2 P3 2.2573(8) . ?
Cu2 H 1.726(12) . ?
Cu4 Cu3 2.6772(6) . ?
Cu4 P4 2.2420(8) . ?
Cu4 N4 2.074(3) . ?
Cu4 H 1.717(12) . ?
Cu3 N2 2.146(2) . ?
Cu3 N3 2.073(2) . ?
Cu3 H 1.724(12) . ?
P4 C63 1.826(3) . ?
P4 C1 1.849(3) . ?
P4 C57 1.821(3) . ?
P1 C17 1.826(3) . ?
P1 C18 1.837(3) . ?
P1 C6 1.825(3) . ?
P2 C27 1.842(3) . ?
P2 C34 1.831(3) . ?
P2 C28 1.837(3) . ?
P3 C52 1.833(3) . ?
P3 C40 1.822(3) . ?
P3 C46 1.827(3) . ?
P5 F1 1.605(2) . ?
P5 F2 1.591(2) . ?
P5 F3 1.585(3) . ?
P5 F4 1.588(2) . ?
P5 F5 1.592(2) . ?
P5 F6 1.598(3) . ?
Cl1 C69 1.766(7) . ?
Cl2 C69 1.763(5) . ?
N2 C18 1.348(4) . ?
N2 C22 1.345(4) . ?
N1 C1 1.355(4) . ?
N1 C5 1.354(4) . ?
N4 C52 1.358(4) . ?
N4 C56 1.338(4) . ?
N3 C27 1.356(4) . ?
N3 C23 1.350(4) . ?
C63 C64 1.398(4) . ?
C63 C68 1.400(5) . ?
C52 C53 1.393(4) . ?
C1 C2 1.390(4) . ?
C17 C16 1.388(5) . ?
C17 C12 1.399(4) . ?
C18 C19 1.394(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.397(5) . ?
C27 C26 1.388(4) . ?
C51 H51 0.9300 . ?
C51 C46 1.396(4) . ?
C51 C50 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(5) . ?
C40 C41 1.384(5) . ?
C40 C45 1.386(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(5) . ?
C34 C39 1.395(5) . ?
C34 C35 1.394(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(4) . ?
C46 C47 1.395(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.388(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.378(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.391(5) . ?
C68 H68 0.9300 . ?
C68 C67 1.387(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.392(5) . ?
C57 C62 1.385(5) . ?
C57 C58 1.403(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.377(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.393(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(5) . ?
C48 C47 1.386(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(5) . ?
C62 H62 0.9300 . ?
C62 C61 1.398(5) . ?
C49 H49 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.382(5) . ?
C59 C58 1.388(5) . ?
C25 H25 0.9300 . ?
C28 C29 1.387(5) . ?
C28 C33 1.393(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.388(5) . ?
C21 H21 0.9300 . ?
C47 H47 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.391(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.386(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.386(5) . ?
C3 H3 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.382(6) . ?
C55 H55 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.374(6) . ?
C43 C42 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(6) . ?
C61 H61 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.390(5) . ?
C67 H67 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.387(5) . ?
C58 H58 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.387(6) . ?
C14 H14 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.398(6) . ?
C44 H44 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C42 H42 0.9300 . ?
C32 H32 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.388(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.380(7) . ?
C37 H37 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 59.054(13) . . ?
Cu3 I2 Cu4 59.552(13) . . ?
I1 Cu1 Cu4 115.521(16) . . ?
I1 Cu1 H 100.4(4) . . ?
Cu2 Cu1 I1 60.359(13) . . ?
Cu2 Cu1 Cu4 59.373(15) . . ?
Cu2 Cu1 H 40.1(4) . . ?
Cu4 Cu1 H 27.8(5) . . ?
Cu3 Cu1 I1 118.081(18) . . ?
Cu3 Cu1 Cu2 69.424(16) . . ?
Cu3 Cu1 Cu4 55.880(15) . . ?
Cu3 Cu1 H 40.3(4) . . ?
P1 Cu1 I1 108.34(2) . . ?
P1 Cu1 Cu2 135.22(3) . . ?
P1 Cu1 Cu4 129.90(3) . . ?
P1 Cu1 Cu3 83.03(2) . . ?
P1 Cu1 H 123.3(4) . . ?
N1 Cu1 I1 105.71(7) . . ?
N1 Cu1 Cu2 120.61(7) . . ?
N1 Cu1 Cu4 86.56(7) . . ?
N1 Cu1 Cu3 130.87(7) . . ?
N1 Cu1 P1 104.15(7) . . ?
N1 Cu1 H 113.6(5) . . ?
I1 Cu2 Cu4 122.982(17) . . ?
I1 Cu2 Cu3 106.553(16) . . ?
I1 Cu2 H 100.2(4) . . ?
Cu1 Cu2 I1 60.586(13) . . ?
Cu1 Cu2 Cu4 67.318(15) . . ?
Cu1 Cu2 Cu3 55.100(14) . . ?
Cu1 Cu2 H 39.7(4) . . ?
Cu4 Cu2 Cu3 54.596(14) . . ?
Cu4 Cu2 H 34.6(4) . . ?
Cu3 Cu2 H 29.6(5) . . ?
P2 Cu2 I1 108.45(3) . . ?
P2 Cu2 Cu1 122.36(3) . . ?
P2 Cu2 Cu4 118.15(3) . . ?
P2 Cu2 Cu3 81.05(2) . . ?
P2 Cu2 H 110.4(5) . . ?
P3 Cu2 I1 105.82(2) . . ?
P3 Cu2 Cu1 118.32(3) . . ?
P3 Cu2 Cu4 79.25(2) . . ?
P3 Cu2 Cu3 133.00(3) . . ?
P3 Cu2 P2 118.95(3) . . ?
P3 Cu2 H 111.2(4) . . ?
I2 Cu4 Cu1 111.757(16) . . ?
I2 Cu4 Cu2 106.756(16) . . ?
I2 Cu4 H 95.3(4) . . ?
Cu1 Cu4 H 27.7(5) . . ?
Cu2 Cu4 Cu1 53.309(13) . . ?
Cu2 Cu4 H 34.8(4) . . ?
Cu3 Cu4 I2 58.304(13) . . ?
Cu3 Cu4 Cu1 54.297(14) . . ?
Cu3 Cu4 Cu2 65.875(15) . . ?
Cu3 Cu4 H 39.0(4) . . ?
P4 Cu4 I2 112.27(2) . . ?
P4 Cu4 Cu1 81.57(2) . . ?
P4 Cu4 Cu2 128.78(3) . . ?
P4 Cu4 Cu3 109.25(3) . . ?
P4 Cu4 H 108.6(5) . . ?
N4 Cu4 I2 94.53(7) . . ?
N4 Cu4 Cu1 138.01(7) . . ?
N4 Cu4 Cu2 88.73(7) . . ?
N4 Cu4 Cu3 131.13(7) . . ?
N4 Cu4 P4 118.94(7) . . ?
N4 Cu4 H 122.8(4) . . ?
I2 Cu3 Cu2 104.874(17) . . ?
I2 Cu3 Cu4 62.143(14) . . ?
I2 Cu3 H 98.8(4) . . ?
Cu1 Cu3 I2 130.715(19) . . ?
Cu1 Cu3 Cu2 55.475(14) . . ?
Cu1 Cu3 Cu4 69.823(17) . . ?
Cu1 Cu3 H 40.0(4) . . ?
Cu2 Cu3 H 29.7(4) . . ?
Cu4 Cu3 Cu2 59.529(15) . . ?
Cu4 Cu3 H 38.8(4) . . ?
N2 Cu3 I2 100.73(7) . . ?
N2 Cu3 Cu1 91.28(7) . . ?
N2 Cu3 Cu2 146.44(7) . . ?
N2 Cu3 Cu4 117.28(7) . . ?
N2 Cu3 H 125.0(5) . . ?
N3 Cu3 I2 109.82(7) . . ?
N3 Cu3 Cu1 113.96(7) . . ?
N3 Cu3 Cu2 89.22(7) . . ?
N3 Cu3 Cu4 140.43(7) . . ?
N3 Cu3 N2 102.20(10) . . ?
N3 Cu3 H 118.2(4) . . ?
C63 P4 Cu4 118.63(10) . . ?
C63 P4 C1 99.16(13) . . ?
C1 P4 Cu4 116.36(10) . . ?
C57 P4 Cu4 112.78(10) . . ?
C57 P4 C63 103.33(14) . . ?
C57 P4 C1 104.58(14) . . ?
C17 P1 Cu1 120.64(11) . . ?
C17 P1 C18 102.45(13) . . ?
C18 P1 Cu1 112.36(10) . . ?
C6 P1 Cu1 110.62(10) . . ?
C6 P1 C17 103.97(14) . . ?
C6 P1 C18 105.42(14) . . ?
C27 P2 Cu2 115.18(10) . . ?
C34 P2 Cu2 114.38(10) . . ?
C34 P2 C27 102.40(14) . . ?
C34 P2 C28 104.50(15) . . ?
C28 P2 Cu2 118.48(11) . . ?
C28 P2 C27 99.66(14) . . ?
C52 P3 Cu2 109.88(10) . . ?
C40 P3 Cu2 114.95(10) . . ?
C40 P3 C52 104.44(14) . . ?
C40 P3 C46 103.91(14) . . ?
C46 P3 Cu2 121.22(10) . . ?
C46 P3 C52 100.36(14) . . ?
F2 P5 F1 89.70(13) . . ?
F3 P5 F1 89.72(14) . . ?
F3 P5 F2 91.12(16) . . ?
F4 P5 F5 90.85(15) . . ?
F4 P5 F6 89.34(16) . . ?
F5 P5 F6 89.96(16) . . ?
C18 N2 Cu3 122.85(19) . . ?
C22 N2 Cu3 119.1(2) . . ?
C22 N2 C18 117.8(3) . . ?
C1 N1 Cu1 126.1(2) . . ?
C5 N1 Cu1 114.38(19) . . ?
C5 N1 C1 117.8(2) . . ?
C52 N4 Cu4 125.2(2) . . ?
C56 N4 Cu4 116.7(2) . . ?
C56 N4 C52 117.7(3) . . ?
C27 N3 Cu3 128.2(2) . . ?
C23 N3 Cu3 114.6(2) . . ?
C23 N3 C27 117.1(3) . . ?
C64 C63 P4 124.5(2) . . ?
C64 C63 C68 119.3(3) . . ?
C68 C63 P4 116.1(2) . . ?
N4 C52 P3 113.0(2) . . ?
N4 C52 C53 121.6(3) . . ?
C53 C52 P3 125.4(2) . . ?
N1 C1 P4 117.5(2) . . ?
N1 C1 C2 121.3(3) . . ?
C2 C1 P4 121.0(2) . . ?
C16 C17 P1 118.9(2) . . ?
C16 C17 C12 119.4(3) . . ?
C12 C17 P1 121.7(3) . . ?
N2 C18 P1 113.2(2) . . ?
N2 C18 C19 122.6(3) . . ?
C19 C18 P1 124.2(2) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.5(3) . . ?
C65 C64 H64 120.3 . . ?
N3 C27 P2 116.4(2) . . ?
N3 C27 C26 121.6(3) . . ?
C26 C27 P2 122.0(2) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C46 120.0(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C41 C40 P3 119.5(2) . . ?
C41 C40 C45 118.6(3) . . ?
C45 C40 P3 121.6(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C39 C34 P2 119.1(3) . . ?
C35 C34 P2 121.8(3) . . ?
C35 C34 C39 118.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.4(3) . . ?
C4 C5 H5 118.3 . . ?
C51 C46 P3 119.6(2) . . ?
C47 C46 P3 121.1(2) . . ?
C47 C46 C51 119.2(3) . . ?
C7 C6 P1 118.4(2) . . ?
C11 C6 P1 122.1(2) . . ?
C11 C6 C7 118.4(3) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
N3 C23 H23 118.0 . . ?
N3 C23 C24 124.1(3) . . ?
C24 C23 H23 118.0 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50 119.9 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
N4 C56 H56 118.3 . . ?
N4 C56 C55 123.5(3) . . ?
C55 C56 H56 118.3 . . ?
C62 C57 P4 123.0(2) . . ?
C62 C57 C58 119.5(3) . . ?
C58 C57 P4 117.3(2) . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.5(3) . . ?
C25 C24 H24 120.7 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.7(3) . . ?
C66 C65 H65 119.6 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 118.9(3) . . ?
C55 C54 H54 120.5 . . ?
C57 C62 H62 120.1 . . ?
C57 C62 C61 119.7(3) . . ?
C61 C62 H62 120.1 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C60 C59 H59 120.1 . . ?
C60 C59 C58 119.9(3) . . ?
C58 C59 H59 120.1 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 H25 120.7 . . ?
C29 C28 P2 118.6(2) . . ?
C29 C28 C33 119.3(3) . . ?
C33 C28 P2 122.0(3) . . ?
N2 C22 H22 118.4 . . ?
N2 C22 C21 123.2(3) . . ?
C21 C22 H22 118.4 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.1(3) . . ?
C67 C66 H66 120.0 . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(3) . . ?
C61 C60 H60 119.9 . . ?
C56 C55 H55 120.8 . . ?
C54 C55 C56 118.4(3) . . ?
C54 C55 H55 120.8 . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C42 C43 H43 120.3 . . ?
C17 C12 H12 120.2 . . ?
C13 C12 C17 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C62 C61 H61 119.8 . . ?
C60 C61 C62 120.4(3) . . ?
C60 C61 H61 119.8 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C40 C45 H45 119.8 . . ?
C40 C45 C44 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58 119.9 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.5(4) . . ?
C32 C33 H33 120.3 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
Cl1 C69 H69A 109.3 . . ?
Cl1 C69 H69B 109.3 . . ?
Cl2 C69 Cl1 111.4(3) . . ?
Cl2 C69 H69A 109.3 . . ?
Cl2 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?

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 C17 C16 -11.3(3) . . . . ?
Cu1 P1 C17 C12 170.2(2) . . . . ?
Cu1 P1 C18 N2 30.2(2) . . . . ?
Cu1 P1 C18 C19 -151.9(2) . . . . ?
Cu1 P1 C6 C7 -85.3(3) . . . . ?
Cu1 P1 C6 C11 81.9(3) . . . . ?
Cu1 N1 C1 P4 -24.0(3) . . . . ?
Cu1 N1 C1 C2 160.8(2) . . . . ?
Cu1 N1 C5 C4 -163.9(2) . . . . ?
Cu2 P2 C27 N3 32.9(3) . . . . ?
Cu2 P2 C27 C26 -150.8(2) . . . . ?
Cu2 P2 C34 C39 72.8(3) . . . . ?
Cu2 P2 C34 C35 -101.6(3) . . . . ?
Cu2 P2 C28 C29 -9.4(3) . . . . ?
Cu2 P2 C28 C33 174.1(2) . . . . ?
Cu2 P3 C52 N4 44.0(2) . . . . ?
Cu2 P3 C52 C53 -134.1(3) . . . . ?
Cu2 P3 C40 C41 60.1(3) . . . . ?
Cu2 P3 C40 C45 -113.6(3) . . . . ?
Cu2 P3 C46 C51 15.1(3) . . . . ?
Cu2 P3 C46 C47 -163.9(2) . . . . ?
Cu4 P4 C63 C64 143.8(2) . . . . ?
Cu4 P4 C63 C68 -40.9(3) . . . . ?
Cu4 P4 C1 N1 -9.6(3) . . . . ?
Cu4 P4 C1 C2 165.8(2) . . . . ?
Cu4 P4 C57 C62 105.4(3) . . . . ?
Cu4 P4 C57 C58 -69.7(3) . . . . ?
Cu4 N4 C52 P3 -6.8(3) . . . . ?
Cu4 N4 C52 C53 171.4(2) . . . . ?
Cu4 N4 C56 C55 -170.6(3) . . . . ?
Cu3 N2 C18 P1 3.1(3) . . . . ?
Cu3 N2 C18 C19 -174.8(2) . . . . ?
Cu3 N2 C22 C21 174.3(2) . . . . ?
Cu3 N3 C27 P2 -9.4(3) . . . . ?
Cu3 N3 C27 C26 174.3(2) . . . . ?
Cu3 N3 C23 C24 -175.0(3) . . . . ?
P4 C63 C64 C65 174.5(2) . . . . ?
P4 C63 C68 C67 -173.9(3) . . . . ?
P4 C1 C2 C3 -173.3(3) . . . . ?
P4 C57 C62 C61 -174.2(2) . . . . ?
P4 C57 C58 C59 176.2(2) . . . . ?
P1 C17 C16 C15 -178.3(2) . . . . ?
P1 C17 C12 C13 178.5(3) . . . . ?
P1 C18 C19 C20 -177.1(2) . . . . ?
P1 C6 C7 C8 167.3(3) . . . . ?
P1 C6 C11 C10 -166.9(3) . . . . ?
P2 C27 C26 C25 -175.6(3) . . . . ?
P2 C34 C39 C38 -176.1(3) . . . . ?
P2 C34 C35 C36 174.3(3) . . . . ?
P2 C28 C29 C30 -178.0(3) . . . . ?
P2 C28 C33 C32 177.4(3) . . . . ?
P3 C52 C53 C54 177.4(3) . . . . ?
P3 C40 C41 C42 -173.6(3) . . . . ?
P3 C40 C45 C44 172.6(3) . . . . ?
P3 C46 C47 C48 179.0(2) . . . . ?
N2 C18 C19 C20 0.6(5) . . . . ?
N2 C22 C21 C20 1.0(5) . . . . ?
N1 C1 C2 C3 1.9(5) . . . . ?
N1 C5 C4 C3 0.8(5) . . . . ?
N4 C52 C53 C54 -0.6(5) . . . . ?
N4 C56 C55 C54 -2.2(5) . . . . ?
N3 C27 C26 C25 0.4(5) . . . . ?
N3 C23 C24 C25 -0.1(5) . . . . ?
C63 P4 C1 N1 -138.0(2) . . . . ?
C63 P4 C1 C2 37.3(3) . . . . ?
C63 P4 C57 C62 -125.3(3) . . . . ?
C63 P4 C57 C58 59.6(3) . . . . ?
C63 C64 C65 C66 -0.8(5) . . . . ?
C63 C68 C67 C66 -1.2(5) . . . . ?
C52 P3 C40 C41 -60.4(3) . . . . ?
C52 P3 C40 C45 125.9(3) . . . . ?
C52 P3 C46 C51 136.1(2) . . . . ?
C52 P3 C46 C47 -42.9(3) . . . . ?
C52 N4 C56 C55 3.0(5) . . . . ?
C52 C53 C54 C55 1.4(5) . . . . ?
C1 P4 C63 C64 -89.3(3) . . . . ?
C1 P4 C63 C68 86.0(3) . . . . ?
C1 P4 C57 C62 -21.9(3) . . . . ?
C1 P4 C57 C58 162.9(2) . . . . ?
C1 N1 C5 C4 2.1(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C17 P1 C18 N2 -100.7(2) . . . . ?
C17 P1 C18 C19 77.2(3) . . . . ?
C17 P1 C6 C7 45.6(3) . . . . ?
C17 P1 C6 C11 -147.2(3) . . . . ?
C17 C16 C15 C14 -0.3(5) . . . . ?
C17 C12 C13 C14 -0.3(5) . . . . ?
C18 P1 C17 C16 114.4(3) . . . . ?
C18 P1 C17 C12 -64.1(3) . . . . ?
C18 P1 C6 C7 153.0(2) . . . . ?
C18 P1 C6 C11 -39.8(3) . . . . ?
C18 N2 C22 C21 0.2(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C64 C63 C68 C67 1.7(5) . . . . ?
C64 C65 C66 C67 1.4(5) . . . . ?
C27 P2 C34 C39 -52.5(3) . . . . ?
C27 P2 C34 C35 133.1(3) . . . . ?
C27 P2 C28 C29 116.3(3) . . . . ?
C27 P2 C28 C33 -60.2(3) . . . . ?
C27 N3 C23 C24 1.1(5) . . . . ?
C27 C26 C25 C24 0.6(5) . . . . ?
C51 C46 C47 C48 0.0(4) . . . . ?
C51 C50 C49 C48 -0.7(5) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C40 P3 C52 N4 167.8(2) . . . . ?
C40 P3 C52 C53 -10.3(3) . . . . ?
C40 P3 C46 C51 -116.0(2) . . . . ?
C40 P3 C46 C47 65.0(3) . . . . ?
C40 C41 C42 C43 1.0(6) . . . . ?
C40 C45 C44 C43 0.8(6) . . . . ?
C34 P2 C27 N3 157.7(2) . . . . ?
C34 P2 C27 C26 -26.1(3) . . . . ?
C34 P2 C28 C29 -138.1(3) . . . . ?
C34 P2 C28 C33 45.4(3) . . . . ?
C34 C39 C38 C37 1.8(5) . . . . ?
C34 C35 C36 C37 1.5(6) . . . . ?
C5 N1 C1 P4 171.9(2) . . . . ?
C5 N1 C1 C2 -3.4(4) . . . . ?
C5 C4 C3 C2 -2.4(5) . . . . ?
C46 P3 C52 N4 -84.8(2) . . . . ?
C46 P3 C52 C53 97.1(3) . . . . ?
C46 P3 C40 C41 -165.2(3) . . . . ?
C46 P3 C40 C45 21.1(3) . . . . ?
C46 C51 C50 C49 -0.2(5) . . . . ?
C6 P1 C17 C16 -136.0(2) . . . . ?
C6 P1 C17 C12 45.5(3) . . . . ?
C6 P1 C18 N2 150.8(2) . . . . ?
C6 P1 C18 C19 -31.3(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C6 C11 C10 C9 0.3(5) . . . . ?
C23 N3 C27 P2 175.0(2) . . . . ?
C23 N3 C27 C26 -1.3(4) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C53 C54 C55 C56 -0.1(5) . . . . ?
C16 C17 C12 C13 0.1(5) . . . . ?
C16 C15 C14 C13 0.1(5) . . . . ?
C50 C51 C46 P3 -178.4(2) . . . . ?
C50 C51 C46 C47 0.6(4) . . . . ?
C68 C63 C64 C65 -0.7(5) . . . . ?
C56 N4 C52 P3 -179.7(2) . . . . ?
C56 N4 C52 C53 -1.5(4) . . . . ?
C57 P4 C63 C64 18.1(3) . . . . ?
C57 P4 C63 C68 -166.5(2) . . . . ?
C57 P4 C1 N1 115.6(2) . . . . ?
C57 P4 C1 C2 -69.1(3) . . . . ?
C57 C62 C61 C60 -1.3(5) . . . . ?
C65 C66 C67 C68 -0.4(5) . . . . ?
C39 C34 C35 C36 -0.1(5) . . . . ?
C39 C38 C37 C36 -0.3(6) . . . . ?
C62 C57 C58 C59 0.9(5) . . . . ?
C49 C48 C47 C46 -0.9(5) . . . . ?
C59 C60 C61 C62 -0.1(5) . . . . ?
C28 P2 C27 N3 -95.0(2) . . . . ?
C28 P2 C27 C26 81.2(3) . . . . ?
C28 P2 C34 C39 -156.1(3) . . . . ?
C28 P2 C34 C35 29.5(3) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C28 C33 C32 C31 0.5(6) . . . . ?
C22 N2 C18 P1 177.0(2) . . . . ?
C22 N2 C18 C19 -1.0(4) . . . . ?
C47 C48 C49 C50 1.2(5) . . . . ?
C7 C6 C11 C10 0.3(5) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C29 C28 C33 C32 0.9(5) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
C11 C10 C9 C8 -1.0(5) . . . . ?
C60 C59 C58 C57 -2.2(5) . . . . ?
C12 C17 C16 C15 0.2(5) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C30 C31 C32 C33 -1.4(6) . . . . ?
C41 C40 C45 C44 -1.2(6) . . . . ?
C45 C40 C41 C42 0.3(6) . . . . ?
C58 C57 C62 C61 0.9(5) . . . . ?
C58 C59 C60 C61 1.8(5) . . . . ?
C33 C28 C29 C30 -1.4(5) . . . . ?
C35 C34 C39 C38 -1.6(5) . . . . ?
C35 C36 C37 C38 -1.3(7) . . . . ?
C44 C43 C42 C41 -1.4(6) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2039344'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H57 Cu4 N10 P4, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H61 Cl4 Cu4 F6 N10 P5'
_chemical_formula_weight         1707.09
_chemical_absolute_configuration ?
_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 0.0181 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'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   30.2978(2)
_cell_length_b                   18.41230(10)
_cell_length_c                   15.20620(10)
_cell_angle_alpha                90
_cell_angle_beta                 121.0420(10)
_cell_angle_gamma                90
_cell_volume                     7267.98(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75047
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      76.9740
_cell_measurement_theta_min      2.9350
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    4.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95245
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.216
_diffrn_reflns_theta_min         2.942
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  63.00   0.50    0.20    --   46.81 -57.00 -30.00  102
  2  ω     29.00  57.00   0.50    0.20    --   46.81-113.00 -40.00   56
  3  ω     31.00  96.00   0.50    0.20    --   46.81-125.00-120.00  130
  4  ω     75.00 110.00   0.50    0.80    --  108.56-113.00 -40.00   70
  5  ω    103.00 128.00   0.50    0.80    --  108.56 -77.00 -90.00   50
  6  ω     51.00  90.00   0.50    0.80    --  108.56 -61.00-180.00   78
  7  ω     37.00  76.00   0.50    0.80    --  108.56 -77.00 -90.00   78
  8  ω     39.00 106.00   0.50    0.80    --  108.56 -94.00 -30.00  134
  9  ω     40.00 107.00   0.50    0.80    --  108.56 -94.00  60.00  134
 10  ω     36.00 132.00   0.50    0.80    --  108.56 -77.00  60.00  192
 11  ω     37.00 105.00   0.50    0.80    --  108.56-125.00 -90.00  136
 12  ω     32.00  65.00   0.50    0.20    --   46.81  37.00 120.00   66
 13  ω     32.00  60.00   0.50    0.20    --   46.81  57.00 150.00   56
 14  ω     33.00  94.00   0.50    0.20    --   46.81  37.00  60.00  122
 15  ω     99.00 168.00   0.50    0.80    --  108.56 113.00  51.00  138
 16  ω     92.00 173.00   0.50    0.80    --  108.56 125.00 -60.00  162
 17  ω    107.00 178.00   0.50    0.80    --  108.56  45.00-180.00  142
 18  ω     32.00  74.00   0.50    0.20    --   46.81  37.00 -60.00   84
 19  ω     31.00  64.00   0.50    0.20    --   46.81  57.00 -90.00   66
 20  ω     36.00 101.00   0.50    0.20    --   46.81  37.00-180.00  130
 21  ω    -54.00 -15.00   0.50    0.80    --  -88.50 113.00  51.00   78
 22  ω    -84.00  -3.00   0.50    0.20    --  -46.81 113.00  51.00  162
 23  ω     36.00 108.00   0.50    0.80    --  108.56 -94.00 150.00  144
 24  ω    -61.00 -23.00   0.50    0.20    --  -46.81 -77.00-180.00   76
 25  ω    -75.00 -23.00   0.50    0.20    --  -46.81 -77.00 -90.00  104
 26  ω    -79.00 -23.00   0.50    0.20    --  -46.81 -77.00 -30.00  112
 27  ω    -78.00 -23.00   0.50    0.20    --  -46.81 -77.00   0.00  110
 28  ω    -66.00 -24.00   0.50    0.20    --  -46.81 -77.00 120.00   84
 29  ω    -68.00 -25.00   0.50    0.20    --  -46.81 -77.00 150.00   86
 30  ω    -93.00 -23.00   0.50    0.20    --  -46.81 -77.00  60.00  140
 31  ω    -90.00 -65.00   0.50    0.80    --  -88.50 -76.00  83.15   50
 32  ω    -94.00 -65.00   0.50    0.80    --  -88.50 -77.00  60.00   58
 33  ω    -91.00 -65.00   0.50    0.80    --  -88.50 -76.00   8.75   52
 34  ω    -91.00 -65.00   0.50    0.80    --  -88.50 -79.00 -16.52   52
 35  ω    -91.00 -66.00   0.50    0.80    --  -88.50 -74.00 -56.84   50
 36  ω    -97.00 -62.00   0.50    0.80    --  -88.50 -82.00  -6.31   70
 37  ω    -88.00 -63.00   0.50    0.80    --  -88.50 -81.00  27.19   50
 38  ω    -94.00 -63.00   0.50    0.80    --  -88.50 -83.00 114.21   62
 39  ω   -120.00 -87.00   0.50    0.20    --  -46.81 -77.00 120.00   66
 40  ω   -113.00 -63.00   0.50    0.80    --  -88.50 -80.00 130.22  100
 41  ω   -119.00 -93.00   0.50    0.80    --  -88.50 -76.00  83.15   52
 42  ω   -112.00 -64.00   0.50    0.80    --  -88.50 -79.00  71.67   96
 43  ω   -109.00 -82.00   0.50    0.80    --  -88.50-113.00 -40.00   54
 44  ω   -113.00 -65.00   0.50    0.80    --  -88.50 -77.00   0.00   96
 45  ω    -98.00 -62.00   0.50    0.80    --  -88.50 -82.00 -63.28   72
 46  ω    -90.00 -65.00   0.50    0.80    --  -88.50 -77.00 -90.00   50
 47  ω    -88.00 -63.00   0.50    0.80    --  -88.50 -81.00 -98.25   50
 48  ω    -92.00 -62.00   0.50    0.80    --  -88.50 -82.00-159.73   60
 49  ω    -84.00 -23.00   0.50    0.20    --  -46.81 -77.00-120.00  122
 50  ω    -99.00 -72.00   0.50    0.80    --  -88.50 -64.00 -59.64   54
 51  ω   -112.00 -86.00   0.50    0.20    --  -46.81 -77.00 -90.00   52
 52  ω   -117.00 -82.00   0.50    0.20    --  -46.81 -77.00 -30.00   70
 53  ω   -117.00 -68.00   0.50    0.80    --  -88.50 -68.00 -90.04   98
 54  ω    -98.00 -65.00   0.50    0.80    --  -88.50 -77.00-150.00   66
 55  ω   -101.00 -64.00   0.50    0.80    --  -88.50 -79.00-123.64   74
 56  ω   -117.00 -91.00   0.50    0.20    --  -46.81 -77.00-180.00   52
 57  ω   -111.00 -68.00   0.50    0.80    --  -88.50 -71.00-150.40   86
 58  ω   -116.00 -65.00   0.50    0.80    --  -88.50 -77.00-180.00  102
 59  ω   -140.00-106.00   0.50    0.80    --  -88.50 -77.00 -90.00   68
 60  ω   -147.00-100.00   0.50    0.80    --  -88.50 -79.00 -16.52   94
 61  ω   -138.00 -66.00   0.50    0.80    --  -88.50 -74.00  40.65  144
 62  ω   -135.00 -63.00   0.50    0.80    --  -88.50 -80.00  95.99  144
 63  ω   -137.00 -63.00   0.50    0.80    --  -88.50 -80.00 146.12  148
 64  ω   -140.00-115.00   0.50    0.80    --  -88.50 -79.00  71.67   50
 65  ω   -154.00-106.00   0.50    0.80    --  -88.50 -77.00  60.00   96
 66  ω   -152.00 -65.00   0.50    0.80    --  -88.50 -77.00  30.00  174
 67  ω   -148.00-123.00   0.50    0.80    --  -88.50 -79.00-123.64   50
 68  ω   -147.00-115.00   0.50    0.80    --  -88.50 -82.00 -63.28   64
 69  ω   -154.00-113.00   0.50    0.80    --  -88.50 -74.00 -56.84   82
 70  ω   -157.00-114.00   0.50    0.80    --  -88.50 -82.00  -6.31   86
 71  ω   -156.00-116.00   0.50    0.80    --  -88.50 -81.00  27.19   80
 72  ω   -160.00-101.00   0.50    0.80    --  -88.50 -83.00 114.21  118
 73  ω   -158.00 -63.00   0.50    0.80    --  -88.50 -81.00 167.17  190
 74  ω   -156.00 -66.00   0.50    0.80    --  -88.50 -77.00 -30.00  180
 75  ω   -145.00 -65.00   0.50    0.80    --  -88.50 -77.00-114.30  160
 76  ω   -160.00-124.00   0.50    0.80    --  -88.50 -77.00-180.00   72
 77  ω   -160.00-103.00   0.50    0.80    --  -88.50 -81.00 -98.25  114
 78  ω   -160.00-131.00   0.50    0.80    --  -88.50 -82.00-159.73   58
 79  ω   -158.00-132.00   0.50    0.80    --  -88.50 -71.00-150.40   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                13898
_reflns_number_total             14260
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 6418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     999
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.067
_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)+(0.0684P)²+16.2779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl5-C71 = Cl3-C70 = Cl4-C70 = Cl6-C71
 1.73 with sigma of 0.01
 Cu1-Cu4 \\sim Cu1-Cu2 \\sim Cu1-Cu3 \\sim Cu4-Cu2 \\sim Cu4-Cu3 \\sim Cu2-Cu3
 with sigma of 0.02
 H-Cu1 \\sim H-Cu4 \\sim H-Cu2 \\sim H-Cu3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(H) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(H16A)=
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C12)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(H16)=Sof(C15)=
 Sof(H15)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=
 Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=1-FVAR(2)
 Sof(C42)=Sof(H42)=Sof(C41)=Sof(C46)=Sof(H46)=Sof(C45)=Sof(H45)=Sof(C44)=
 Sof(H44)=Sof(C43)=Sof(H43)=FVAR(2)
 Fixed Sof: Cl5(0.5) Cl4(0.5) Cl6(0.5) Cl3(0.5) N9A(0.6) N10A(0.6) N9(0.4)
 N10(0.4) C71(0.5) H71A(0.5) H71B(0.5) C70(0.5) H70A(0.5) H70B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C71(H71A,H71B), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C59(H59), C51(H51), C23(H23), C21(H21), C62(H62), C57(H57), C4(H4),
 C34(H34), C29(H29), C33(H33), C32(H32), C1(H1), C11(H11), C31(H31), C22(H22),
 C50(H50), C61(H61), C65(H65), C66(H66), C60(H60), C67(H67), C68(H68), C28(H28),
  C3(H3), C7(H7), C53(H53), C49(H49), C55(H55), C37(H37), C9(H9), C2(H2),
 C63(H63), C27(H27), C39(H39), C42A(H42A), C46A(H46A), C45A(H45A), C44A(H44A),
 C43A(H43A), C19(H19), C40(H40), C36(H36), C56(H56), C38(H38), C8(H8), C20(H20),
  C54(H54), C26(H26), C10(H10), C25(H25), C13A(H13A), C17A(H17A), C16A(H16A),
 C15A(H15A), C14A(H14A), C13(H13), C17(H17), C16(H16), C15(H15), C14(H14),
 C42(H42), C46(H46), C45(H45), C44(H44), C43(H43)
5.c Fitted hexagon refined as free rotating group:
 C42A(C41A,C46A,C45A,C44A,C43A), C13A(C12A,C17A,C16A,C15A,C14A), C13(C12,C17,
 C16,C15,C14), C42(C41,C46,C45,C44,C43)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37766(3) 0.29175(4) 0.53801(5) 0.02951(17) Uani 1 1 d D . . . .
Cu4 Cu 0.44536(3) 0.19885(4) 0.54410(5) 0.02904(16) Uani 1 1 d D . . . .
Cu2 Cu 0.37699(3) 0.26197(5) 0.35155(5) 0.03143(17) Uani 1 1 d D . . . .
Cu3 Cu 0.44895(3) 0.35183(5) 0.48264(5) 0.03201(17) Uani 1 1 d D . . . .
P4 P 0.52931(5) 0.21872(8) 0.63032(9) 0.0297(3) Uani 1 1 d . U . . .
P1 P 0.29374(5) 0.28828(8) 0.43115(9) 0.0308(3) Uani 1 1 d . U . . .
P3 P 0.44262(5) 0.44747(8) 0.56340(9) 0.0310(3) Uani 1 1 d . U . . .
P2 P 0.38816(5) 0.15421(8) 0.30094(9) 0.0331(3) Uani 1 1 d . U . . .
P5 P 0.16111(7) 0.28879(8) -0.21679(14) 0.0420(3) Uani 1 1 d . U . . .
Cl1 Cl 0.31003(10) 0.78690(14) 0.2568(2) 0.0825(6) Uani 1 1 d . U . . .
Cl2 Cl 0.24035(11) 0.91035(14) 0.1922(2) 0.0851(6) Uani 1 1 d . U . . .
F5 F 0.16014(15) 0.3597(2) -0.1591(3) 0.0496(9) Uani 1 1 d . U . . .
F1 F 0.17544(18) 0.3365(2) -0.2859(3) 0.0579(10) Uani 1 1 d . U . . .
F4 F 0.1473(2) 0.2412(3) -0.1475(4) 0.0751(14) Uani 1 1 d . U . . .
Cl5 Cl 0.46937(19) 0.2084(3) 0.9632(4) 0.0855(13) Uani 0.5 1 d D U P A 2
F6 F 0.22110(18) 0.2800(3) -0.1347(5) 0.0775(15) Uani 1 1 d . U . . .
N3 N 0.30157(16) 0.2998(2) 0.2642(3) 0.0294(9) Uani 1 1 d . U . . .
N8 N 0.41092(16) 0.3552(3) 0.3174(3) 0.0325(9) Uani 1 1 d . U . . .
F3 F 0.10190(17) 0.2987(3) -0.2968(4) 0.0743(14) Uani 1 1 d . U . . .
N2 N 0.52153(16) 0.3293(3) 0.5073(3) 0.0343(9) Uani 1 1 d . U . . .
N1 N 0.40574(16) 0.3650(2) 0.6575(3) 0.0304(8) Uani 1 1 d . U . . .
N4 N 0.42119(17) 0.0965(3) 0.4846(3) 0.0342(9) Uani 1 1 d . U . . .
N5 N 0.41257(18) 0.2013(3) 0.6382(3) 0.0344(9) Uani 1 1 d . U . . .
F2 F 0.1628(3) 0.2168(3) -0.2729(5) 0.091(2) Uani 1 1 d . U . . .
C30 C 0.27127(18) 0.3207(3) 0.3012(4) 0.0303(10) Uani 1 1 d . U . . .
N6 N 0.4024(2) 0.1501(3) 0.6721(5) 0.0471(12) Uani 1 1 d . U . . .
C6 C 0.4992(2) 0.5056(3) 0.6231(4) 0.0357(11) Uani 1 1 d . U . . .
C52 C 0.5573(2) 0.2679(3) 0.7519(4) 0.0351(11) Uani 1 1 d . U . . .
C48 C 0.3724(2) 0.0099(3) 0.3501(5) 0.0422(12) Uani 1 1 d . U . . .
H48 H 0.352276 -0.000607 0.278825 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3923(2) 0.0795(3) 0.3836(4) 0.0350(11) Uani 1 1 d . U . . .
C59 C 0.5992(2) 0.1087(3) 0.7572(4) 0.0372(11) Uani 1 1 d . U . . .
H59 H 0.604598 0.135895 0.815015 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4315(3) 0.0433(3) 0.5530(4) 0.0437(13) Uani 1 1 d . U . . .
H51 H 0.452883 0.054323 0.623885 0.052 Uiso 1 1 calc R U . . .
Cl4 Cl 0.4825(3) 0.1286(4) 0.9122(4) 0.113(2) Uani 0.5 1 d D U P B 1
C23 C 0.2149(2) 0.3093(4) 0.4770(4) 0.0389(12) Uani 1 1 d . U . . .
H23 H 0.203160 0.261819 0.450657 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2066(2) 0.4172(4) 0.5552(5) 0.0467(14) Uani 1 1 d . U . . .
H21 H 0.190245 0.443281 0.584565 0.056 Uiso 1 1 calc R U . . .
Cl6 Cl 0.5395(2) 0.1287(4) 0.9220(5) 0.106(2) Uani 0.5 1 d D U P A 2
C62 C 0.5846(3) 0.0293(4) 0.5899(6) 0.0523(15) Uani 1 1 d . U . . .
H62 H 0.579991 0.002502 0.532344 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6060(2) 0.2997(3) 0.7989(5) 0.0423(13) Uani 1 1 d . U . . .
H57 H 0.626158 0.295192 0.767738 0.051 Uiso 1 1 calc R U . . .
C5 C 0.43448(19) 0.4246(3) 0.6718(4) 0.0308(10) Uani 1 1 d . U . . .
C4 C 0.4548(2) 0.4664(3) 0.7599(4) 0.0400(12) Uani 1 1 d . U . . .
H4 H 0.475700 0.507502 0.768849 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2838(2) 0.3120(3) 0.1644(4) 0.0346(11) Uani 1 1 d . U . . .
H34 H 0.304183 0.295703 0.137333 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2276(2) 0.1748(4) 0.3043(5) 0.0447(13) Uani 1 1 d . U . . .
H29 H 0.212264 0.209177 0.249961 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2379(2) 0.3467(3) 0.0985(4) 0.0385(12) Uani 1 1 d . U . . .
H33 H 0.226730 0.353510 0.028081 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2086(2) 0.3714(3) 0.1393(5) 0.0408(13) Uani 1 1 d . U . . .
H32 H 0.177406 0.396946 0.097167 0.049 Uiso 1 1 calc R U . . .
C58 C 0.5668(2) 0.1356(3) 0.6573(4) 0.0359(11) Uani 1 1 d . U . . .
C1 C 0.3952(2) 0.3482(3) 0.7302(4) 0.0370(11) Uani 1 1 d . U . . .
H1 H 0.374268 0.306925 0.720046 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5011(3) 0.5784(3) 0.6025(5) 0.0504(15) Uani 1 1 d . U . . .
H11 H 0.470341 0.603717 0.556612 0.060 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4487(3) 0.2264(3) 1.0183(6) 0.116(2) Uani 0.5 1 d D U P B 1
C31 C 0.2252(2) 0.3584(3) 0.2409(5) 0.0375(12) Uani 1 1 d . U . . .
H31 H 0.205592 0.374907 0.269552 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2662(2) 0.1964(3) 0.4007(4) 0.0353(11) Uani 1 1 d . U . . .
C18 C 0.25573(19) 0.3395(3) 0.4723(4) 0.0364(11) Uani 1 1 d . U . . .
C22 C 0.1912(2) 0.3479(4) 0.5198(5) 0.0449(14) Uani 1 1 d . U . . .
H22 H 0.164047 0.326137 0.524487 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4128(3) -0.0267(4) 0.5259(5) 0.0555(16) Uani 1 1 d . U . . .
H50 H 0.420595 -0.062469 0.576973 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3343(2) 0.1322(4) 0.1739(4) 0.0392(12) Uani 1 1 d . U . . .
C64 C 0.55255(19) 0.2736(3) 0.5606(4) 0.0340(11) Uani 1 1 d . U . . .
C61 C 0.6164(2) 0.0021(4) 0.6881(6) 0.0499(15) Uani 1 1 d . U . . .
H61 H 0.633197 -0.043323 0.698182 0.060 Uiso 1 1 calc R U . . .
C65 C 0.5984(2) 0.2608(4) 0.5641(5) 0.0414(13) Uani 1 1 d . U . . .
H65 H 0.619920 0.221552 0.603644 0.050 Uiso 1 1 calc R U . . .
C66 C 0.6130(2) 0.3049(4) 0.5102(5) 0.0477(14) Uani 1 1 d . U . . .
H66 H 0.643966 0.295703 0.510818 0.057 Uiso 1 1 calc R U . . .
C60 C 0.6233(2) 0.0421(3) 0.7706(5) 0.0430(13) Uani 1 1 d . U . . .
H60 H 0.644918 0.023711 0.838012 0.052 Uiso 1 1 calc R U . . .
C67 C 0.5818(2) 0.3625(4) 0.4553(6) 0.0514(15) Uani 1 1 d . U . . .
H67 H 0.591030 0.393923 0.417797 0.062 Uiso 1 1 calc R U . . .
C68 C 0.5365(2) 0.3738(4) 0.4561(5) 0.0463(14) Uani 1 1 d . U . . .
H68 H 0.515338 0.414103 0.419512 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2110(3) 0.1035(4) 0.2864(5) 0.0489(14) Uani 1 1 d . U . . .
H28 H 0.184387 0.089724 0.219603 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4437(3) 0.4465(3) 0.8357(5) 0.0446(13) Uani 1 1 d . U . . .
H3 H 0.457470 0.473677 0.897471 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5455(2) 0.4716(3) 0.6954(6) 0.0518(15) Uani 1 1 d . U . . .
H7 H 0.544676 0.422042 0.711767 0.062 Uiso 1 1 calc R U . . .
C53 C 0.5278(2) 0.2769(4) 0.7978(5) 0.0481(14) Uani 1 1 d . U . . .
H53 H 0.493945 0.257395 0.766229 0.058 Uiso 1 1 calc R U . . .
C49 C 0.3823(3) -0.0438(4) 0.4221(5) 0.0545(16) Uani 1 1 d . U . . .
H49 H 0.368447 -0.091198 0.400988 0.065 Uiso 1 1 calc R U . . .
C55 C 0.5968(3) 0.3457(5) 0.9363(6) 0.068(2) Uani 1 1 d . U . . .
H55 H 0.610054 0.372012 0.998606 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2927(3) 0.1454(5) -0.0093(5) 0.065(2) Uani 1 1 d . U . . .
H37 H 0.294230 0.157187 -0.068428 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5936(3) 0.5807(4) 0.7183(6) 0.0592(17) Uani 1 1 d . U . . .
H9 H 0.625467 0.605932 0.748706 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4131(2) 0.3880(3) 0.8196(4) 0.0421(12) Uani 1 1 d . U . . .
H2 H 0.404126 0.374563 0.868827 0.051 Uiso 1 1 calc R U . . .
C63 C 0.5595(2) 0.0946(4) 0.5749(5) 0.0479(14) Uani 1 1 d . U . . .
H63 H 0.537013 0.111602 0.507061 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2315(3) 0.0532(4) 0.3610(6) 0.0510(15) Uani 1 1 d . U . . .
H27 H 0.221204 0.003787 0.346814 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2440(2) 0.1065(4) 0.0644(6) 0.0572(18) Uani 1 1 d . U . . .
H39 H 0.212190 0.090290 0.055714 0.069 Uiso 1 1 calc R U . . .
C42A C 0.4781(5) 0.1847(7) 0.3041(11) 0.039(3) Uani 0.51(2) 1 d G U P C 2
H42A H 0.468231 0.233189 0.306899 0.047 Uiso 0.51(2) 1 calc R U P C 2
C41A C 0.4473(5) 0.1271(8) 0.2999(13) 0.030(3) Uani 0.51(2) 1 d G U P C 2
C46A C 0.4617(5) 0.0561(7) 0.2958(14) 0.033(3) Uani 0.51(2) 1 d G U P C 2
H46A H 0.440746 0.016826 0.292989 0.040 Uiso 0.51(2) 1 calc R U P C 2
C45A C 0.5069(5) 0.0426(8) 0.2958(12) 0.037(3) Uani 0.51(2) 1 d G U P C 2
H45A H 0.516728 -0.005888 0.292959 0.044 Uiso 0.51(2) 1 calc R U P C 2
C44A C 0.5376(5) 0.1002(9) 0.2999(10) 0.037(3) Uani 0.51(2) 1 d G U P C 2
H44A H 0.568462 0.090936 0.299899 0.045 Uiso 0.51(2) 1 calc R U P C 2
C43A C 0.5232(5) 0.1712(8) 0.3041(10) 0.045(3) Uani 0.51(2) 1 d G U P C 2
H43A H 0.544214 0.210475 0.306869 0.053 Uiso 0.51(2) 1 calc R U P C 2
N7 N 0.3921(3) 0.0995(4) 0.7029(7) 0.082(2) Uani 1 1 d . U . . .
C19 C 0.2710(2) 0.4097(4) 0.5077(6) 0.0504(15) Uani 1 1 d . U . . .
H19 H 0.298579 0.431069 0.504312 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2875(2) 0.1115(4) 0.1626(5) 0.0483(14) Uani 1 1 d . U . . .
H40 H 0.285184 0.100900 0.221247 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3375(3) 0.1493(4) 0.0879(5) 0.0517(16) Uani 1 1 d . U . . .
H36 H 0.369429 0.163244 0.095088 0.062 Uiso 1 1 calc R U . . .
C56 C 0.6256(3) 0.3378(4) 0.8902(5) 0.0548(17) Uani 1 1 d . U . . .
H56 H 0.659053 0.358503 0.921214 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2471(3) 0.1250(4) -0.0204(6) 0.065(2) Uani 1 1 d . U . . .
H38 H 0.217052 0.123414 -0.086900 0.078 Uiso 1 1 calc R U . . .
N9A N 0.3805(3) 0.4026(4) 0.2586(5) 0.0320(14) Uani 0.6 1 d . U P D 1
C8 C 0.5923(3) 0.5079(4) 0.7437(7) 0.0624(19) Uani 1 1 d . U . . .
H8 H 0.622979 0.483900 0.793052 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2465(3) 0.4496(4) 0.5482(7) 0.0584(17) Uani 1 1 d . U . . .
H20 H 0.256713 0.498071 0.570856 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5484(3) 0.3148(5) 0.8905(6) 0.065(2) Uani 1 1 d . U . . .
H54 H 0.528676 0.319330 0.922653 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2695(3) 0.0760(4) 0.4626(6) 0.0631(19) Uani 1 1 d . U . . .
H26 H 0.283538 0.042127 0.517518 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5495(4) 0.6152(4) 0.6506(6) 0.066(2) Uani 1 1 d . U . . .
H10 H 0.550742 0.664816 0.634706 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2855(3) 0.1477(4) 0.4803(6) 0.0561(17) Uani 1 1 d . U . . .
H25 H 0.309991 0.163197 0.547963 0.067 Uiso 1 1 calc R U . . .
C13A C 0.3677(5) 0.5541(8) 0.5158(8) 0.052(3) Uani 0.435(12) 1 d G U P E 2
H13A H 0.388626 0.567952 0.585751 0.063 Uiso 0.435(12) 1 calc R U P E 2
C12A C 0.3823(4) 0.4961(7) 0.4778(9) 0.037(3) Uani 0.435(12) 1 d G U P E 2
C17A C 0.3517(4) 0.4758(6) 0.3755(9) 0.042(3) Uani 0.435(12) 1 d G U P E 2
H17A H 0.361656 0.436181 0.349560 0.050 Uiso 0.435(12) 1 calc R U P E 2
C16A C 0.3064(4) 0.5134(7) 0.3112(8) 0.046(3) Uani 0.435(12) 1 d G U P E 2
H16A H 0.285509 0.499525 0.241331 0.056 Uiso 0.435(12) 1 calc R U P E 2
C15A C 0.2918(4) 0.5714(8) 0.3492(9) 0.058(4) Uani 0.435(12) 1 d G U P E 2
H15A H 0.260920 0.597082 0.305310 0.069 Uiso 0.435(12) 1 calc R U P E 2
C14A C 0.3225(5) 0.5917(8) 0.4515(9) 0.061(3) Uani 0.435(12) 1 d G U P E 2
H14A H 0.312478 0.631297 0.477520 0.073 Uiso 0.435(12) 1 calc R U P E 2
C69 C 0.2470(4) 0.8182(6) 0.1778(9) 0.080(3) Uani 1 1 d . U . . .
H69A H 0.236024 0.808417 0.105311 0.096 Uiso 1 1 calc R U . . .
H69B H 0.223787 0.790808 0.193601 0.096 Uiso 1 1 calc R U . . .
N10A N 0.3512(3) 0.4436(5) 0.1984(6) 0.0422(18) Uani 0.6 1 d . U P D 1
N9 N 0.4285(5) 0.3475(7) 0.2671(11) 0.044(3) Uani 0.4 1 d . U P D 2
N10 N 0.4476(8) 0.3525(9) 0.2183(14) 0.064(4) Uani 0.4 1 d . U P D 2
C13 C 0.3877(3) 0.5823(5) 0.5408(6) 0.044(2) Uani 0.565(12) 1 d G U P E 1
H13 H 0.415230 0.597362 0.605953 0.053 Uiso 0.565(12) 1 calc R U P E 1
C12 C 0.3899(3) 0.5156(4) 0.5006(7) 0.040(2) Uani 0.565(12) 1 d G U P E 1
C17 C 0.3496(3) 0.4936(4) 0.4053(7) 0.039(2) Uani 0.565(12) 1 d G U P E 1
H17 H 0.351081 0.447923 0.377848 0.047 Uiso 0.565(12) 1 calc R U P E 1
C16 C 0.3070(3) 0.5384(5) 0.3501(6) 0.050(3) Uani 0.565(12) 1 d G U P E 1
H16 H 0.279412 0.523344 0.284936 0.060 Uiso 0.565(12) 1 calc R U P E 1
C15 C 0.3047(3) 0.6052(5) 0.3903(7) 0.051(3) Uani 0.565(12) 1 d G U P E 1
H15 H 0.275651 0.635774 0.352531 0.061 Uiso 0.565(12) 1 calc R U P E 1
C14 C 0.3451(4) 0.6271(5) 0.4856(7) 0.053(3) Uani 0.565(12) 1 d G U P E 1
H14 H 0.343559 0.672784 0.513039 0.064 Uiso 0.565(12) 1 calc R U P E 1
C42 C 0.4724(5) 0.2080(8) 0.2898(11) 0.035(3) Uani 0.49(2) 1 d G U P C 1
H42 H 0.459690 0.255310 0.289129 0.043 Uiso 0.49(2) 1 calc R U P C 1
C41 C 0.4454(5) 0.1473(8) 0.2913(13) 0.030(3) Uani 0.49(2) 1 d G U P C 1
C46 C 0.4640(6) 0.0781(8) 0.2923(14) 0.034(3) Uani 0.49(2) 1 d G U P C 1
H46 H 0.445577 0.036627 0.293250 0.041 Uiso 0.49(2) 1 calc R U P C 1
C45 C 0.5094(6) 0.0695(8) 0.2918(12) 0.037(3) Uani 0.49(2) 1 d G U P C 1
H45 H 0.522110 0.022197 0.292480 0.045 Uiso 0.49(2) 1 calc R U P C 1
C44 C 0.5364(5) 0.1302(9) 0.2903(10) 0.038(3) Uani 0.49(2) 1 d G U P C 1
H44 H 0.567434 0.124323 0.290035 0.046 Uiso 0.49(2) 1 calc R U P C 1
C43 C 0.5178(5) 0.1994(8) 0.2894(10) 0.040(3) Uani 0.49(2) 1 d G U P C 1
H43 H 0.536224 0.240880 0.288360 0.047 Uiso 0.49(2) 1 calc R U P C 1
C71 C 0.5055(8) 0.1300(9) 0.9851(16) 0.081(4) Uani 0.5 1 d D U P A 2
H71A H 0.530136 0.125174 1.059719 0.097 Uiso 0.5 1 calc R U P A 2
H71B H 0.482176 0.087552 0.962762 0.097 Uiso 0.5 1 calc R U P A 2
C70 C 0.4946(7) 0.1654(11) 1.0286(12) 0.097(6) Uani 0.5 1 d D U P B 1
H70A H 0.497199 0.125198 1.074177 0.117 Uiso 0.5 1 calc R U P B 1
H70B H 0.528407 0.190304 1.061763 0.117 Uiso 0.5 1 calc R U P B 1
H H 0.4140(4) 0.2777(5) 0.4818(7) 0.045(18) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu4 2.6356(10) . ?
Cu1 Cu2 2.8776(10) . ?
Cu1 Cu3 2.9108(10) . ?
Cu1 P1 2.2019(14) . ?
Cu1 N1 2.061(4) . ?
Cu1 N5 2.134(5) . ?
Cu1 H 1.726(9) . ?
Cu4 Cu2 2.8212(10) . ?
Cu4 Cu3 2.9872(11) . ?
Cu4 P4 2.2097(14) . ?
Cu4 N4 2.055(5) . ?
Cu4 N5 2.122(4) . ?
Cu4 H 1.726(9) . ?
Cu2 Cu3 2.6423(11) . ?
Cu2 P2 2.2164(17) . ?
Cu2 N3 2.084(4) . ?
Cu2 N8 2.197(5) . ?
Cu2 H 1.724(9) . ?
Cu3 P3 2.2111(16) . ?
Cu3 N8 2.159(4) . ?
Cu3 N2 2.073(4) . ?
Cu3 H 1.724(9) . ?
P4 C52 1.827(6) . ?
P4 C58 1.823(6) . ?
P4 C64 1.846(6) . ?
P1 C30 1.827(5) . ?
P1 C24 1.837(6) . ?
P1 C18 1.830(6) . ?
P3 C6 1.817(6) . ?
P3 C5 1.836(5) . ?
P3 C12A 1.839(8) . ?
P3 C12 1.860(6) . ?
P2 C47 1.824(6) . ?
P2 C35 1.818(6) . ?
P2 C41A 1.869(12) . ?
P2 C41 1.820(13) . ?
P5 F5 1.582(4) . ?
P5 F1 1.592(4) . ?
P5 F4 1.585(4) . ?
P5 F6 1.597(5) . ?
P5 F3 1.575(5) . ?
P5 F2 1.591(5) . ?
Cl1 C69 1.749(11) . ?
Cl2 C69 1.735(11) . ?
Cl5 C71 1.737(12) . ?
N3 C30 1.356(7) . ?
N3 C34 1.342(7) . ?
N8 N9A 1.249(9) . ?
N8 N9 1.144(15) . ?
N2 C64 1.344(7) . ?
N2 C68 1.360(7) . ?
N1 C5 1.347(7) . ?
N1 C1 1.337(7) . ?
N4 C47 1.354(7) . ?
N4 C51 1.343(8) . ?
N5 N6 1.189(7) . ?
C30 C31 1.397(7) . ?
N6 N7 1.156(8) . ?
C6 C11 1.384(8) . ?
C6 C7 1.406(9) . ?
C52 C57 1.394(9) . ?
C52 C53 1.400(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.396(9) . ?
C48 C49 1.388(10) . ?
C59 H59 0.9500 . ?
C59 C58 1.407(8) . ?
C59 C60 1.387(8) . ?
C51 H51 0.9500 . ?
C51 C50 1.383(10) . ?
Cl4 C70 1.748(12) . ?
C23 H23 0.9500 . ?
C23 C18 1.391(7) . ?
C23 C22 1.389(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(10) . ?
C21 C20 1.399(10) . ?
Cl6 C71 1.732(12) . ?
C62 H62 0.9500 . ?
C62 C61 1.388(10) . ?
C62 C63 1.376(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(9) . ?
C5 C4 1.385(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.406(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(8) . ?
C29 H29 0.9500 . ?
C29 C24 1.382(8) . ?
C29 C28 1.381(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.377(9) . ?
C58 C63 1.379(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.428(12) . ?
Cl3 C70 1.731(13) . ?
C31 H31 0.9500 . ?
C24 C25 1.372(9) . ?
C18 C19 1.385(9) . ?
C22 H22 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.392(10) . ?
C35 C40 1.390(9) . ?
C35 C36 1.397(9) . ?
C64 C65 1.385(7) . ?
C61 H61 0.9500 . ?
C61 C60 1.373(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(10) . ?
C60 H60 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.394(8) . ?
C68 H68 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.344(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.361(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(10) . ?
C49 H49 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.381(12) . ?
C55 C54 1.380(13) . ?
C37 H37 0.9500 . ?
C37 C36 1.402(9) . ?
C37 C38 1.355(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(11) . ?
C9 C10 1.353(12) . ?
C2 H2 0.9500 . ?
C63 H63 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.432(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(9) . ?
C39 C38 1.383(13) . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C42A C43A 1.3900 . ?
C41A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.393(10) . ?
C40 H40 0.9500 . ?
C36 H36 0.9500 . ?
C56 H56 0.9500 . ?
C38 H38 0.9500 . ?
N9A N10A 1.166(11) . ?
C8 H8 0.9500 . ?
C20 H20 0.9500 . ?
C54 H54 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.383(11) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C13A C14A 1.3900 . ?
C12A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
N9 N10 1.157(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C42 C43 1.3900 . ?
C41 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu4 Cu1 Cu2 61.37(3) . . ?
Cu4 Cu1 Cu3 64.95(3) . . ?
Cu4 Cu1 H 40.2(3) . . ?
Cu2 Cu1 Cu3 54.32(2) . . ?
Cu2 Cu1 H 33.4(3) . . ?
Cu3 Cu1 H 32.5(3) . . ?
P1 Cu1 Cu4 126.06(5) . . ?
P1 Cu1 Cu2 81.29(4) . . ?
P1 Cu1 Cu3 122.98(5) . . ?
P1 Cu1 H 114.7(3) . . ?
N1 Cu1 Cu4 115.69(12) . . ?
N1 Cu1 Cu2 141.53(12) . . ?
N1 Cu1 Cu3 88.60(12) . . ?
N1 Cu1 P1 117.66(12) . . ?
N1 Cu1 N5 93.10(18) . . ?
N1 Cu1 H 117.1(3) . . ?
N5 Cu1 Cu4 51.54(12) . . ?
N5 Cu1 Cu2 107.70(13) . . ?
N5 Cu1 Cu3 109.56(13) . . ?
N5 Cu1 P1 117.57(14) . . ?
N5 Cu1 H 91.6(3) . . ?
Cu1 Cu4 Cu2 63.55(3) . . ?
Cu1 Cu4 Cu3 61.98(3) . . ?
Cu1 Cu4 H 40.2(3) . . ?
Cu2 Cu4 Cu3 54.03(2) . . ?
Cu2 Cu4 H 35.1(3) . . ?
Cu3 Cu4 H 30.0(3) . . ?
P4 Cu4 Cu1 123.39(5) . . ?
P4 Cu4 Cu2 123.51(5) . . ?
P4 Cu4 Cu3 79.23(4) . . ?
P4 Cu4 H 109.1(3) . . ?
N4 Cu4 Cu1 119.05(12) . . ?
N4 Cu4 Cu2 90.95(13) . . ?
N4 Cu4 Cu3 142.10(13) . . ?
N4 Cu4 P4 116.92(13) . . ?
N4 Cu4 N5 97.58(18) . . ?
N4 Cu4 H 124.0(3) . . ?
N5 Cu4 Cu1 51.94(12) . . ?
N5 Cu4 Cu2 110.04(13) . . ?
N5 Cu4 Cu3 107.24(13) . . ?
N5 Cu4 P4 113.10(14) . . ?
N5 Cu4 H 92.0(3) . . ?
Cu1 Cu2 H 33.5(3) . . ?
Cu4 Cu2 Cu1 55.08(2) . . ?
Cu4 Cu2 H 35.2(3) . . ?
Cu3 Cu2 Cu1 63.48(3) . . ?
Cu3 Cu2 Cu4 66.19(3) . . ?
Cu3 Cu2 H 40.0(3) . . ?
P2 Cu2 Cu1 126.02(5) . . ?
P2 Cu2 Cu4 80.20(4) . . ?
P2 Cu2 Cu3 127.46(5) . . ?
P2 Cu2 H 115.1(3) . . ?
N3 Cu2 Cu1 90.70(12) . . ?
N3 Cu2 Cu4 140.91(12) . . ?
N3 Cu2 Cu3 118.58(13) . . ?
N3 Cu2 P2 113.07(13) . . ?
N3 Cu2 N8 94.65(16) . . ?
N3 Cu2 H 121.7(3) . . ?
N8 Cu2 Cu1 108.53(12) . . ?
N8 Cu2 Cu4 112.63(11) . . ?
N8 Cu2 Cu3 52.00(12) . . ?
N8 Cu2 P2 116.33(13) . . ?
N8 Cu2 H 92.0(3) . . ?
Cu1 Cu3 Cu4 53.06(2) . . ?
Cu1 Cu3 H 32.5(3) . . ?
Cu4 Cu3 H 30.0(3) . . ?
Cu2 Cu3 Cu1 62.20(3) . . ?
Cu2 Cu3 Cu4 59.78(3) . . ?
Cu2 Cu3 H 40.0(3) . . ?
P3 Cu3 Cu1 81.50(4) . . ?
P3 Cu3 Cu4 123.34(4) . . ?
P3 Cu3 Cu2 130.05(5) . . ?
P3 Cu3 H 114.0(3) . . ?
N8 Cu3 Cu1 108.51(12) . . ?
N8 Cu3 Cu4 107.92(13) . . ?
N8 Cu3 Cu2 53.31(13) . . ?
N8 Cu3 P3 118.45(13) . . ?
N8 Cu3 H 93.3(3) . . ?
N2 Cu3 Cu1 138.40(14) . . ?
N2 Cu3 Cu4 87.77(14) . . ?
N2 Cu3 Cu2 113.37(14) . . ?
N2 Cu3 P3 116.53(14) . . ?
N2 Cu3 N8 95.50(17) . . ?
N2 Cu3 H 115.7(4) . . ?
C52 P4 Cu4 118.29(18) . . ?
C52 P4 C64 101.2(3) . . ?
C58 P4 Cu4 112.80(18) . . ?
C58 P4 C52 106.2(2) . . ?
C58 P4 C64 102.2(3) . . ?
C64 P4 Cu4 114.39(16) . . ?
C30 P1 Cu1 115.67(16) . . ?
C30 P1 C24 99.3(2) . . ?
C30 P1 C18 104.6(2) . . ?
C24 P1 Cu1 114.44(18) . . ?
C18 P1 Cu1 115.05(18) . . ?
C18 P1 C24 106.1(3) . . ?
C6 P3 Cu3 114.62(17) . . ?
C6 P3 C5 102.5(2) . . ?
C6 P3 C12A 113.8(5) . . ?
C6 P3 C12 101.5(3) . . ?
C5 P3 Cu3 113.93(18) . . ?
C5 P3 C12A 101.7(4) . . ?
C5 P3 C12 97.9(3) . . ?
C12A P3 Cu3 109.5(4) . . ?
C12 P3 Cu3 123.3(3) . . ?
C47 P2 Cu2 113.81(17) . . ?
C47 P2 C41A 94.6(5) . . ?
C35 P2 Cu2 110.75(19) . . ?
C35 P2 C47 105.6(3) . . ?
C35 P2 C41A 105.7(6) . . ?
C35 P2 C41 105.6(6) . . ?
C41A P2 Cu2 124.1(5) . . ?
C41 P2 Cu2 114.4(5) . . ?
C41 P2 C47 105.9(5) . . ?
F5 P5 F1 90.0(2) . . ?
F5 P5 F4 90.1(3) . . ?
F5 P5 F6 89.4(3) . . ?
F5 P5 F2 179.0(4) . . ?
F1 P5 F6 89.1(3) . . ?
F4 P5 F1 179.6(3) . . ?
F4 P5 F6 90.5(3) . . ?
F4 P5 F2 89.3(3) . . ?
F3 P5 F5 89.6(3) . . ?
F3 P5 F1 90.9(3) . . ?
F3 P5 F4 89.5(3) . . ?
F3 P5 F6 179.0(3) . . ?
F3 P5 F2 91.2(3) . . ?
F2 P5 F1 90.6(3) . . ?
F2 P5 F6 89.8(4) . . ?
C30 N3 Cu2 125.8(3) . . ?
C34 N3 Cu2 116.4(4) . . ?
C34 N3 C30 117.3(5) . . ?
Cu3 N8 Cu2 74.69(15) . . ?
N9A N8 Cu2 117.0(4) . . ?
N9A N8 Cu3 127.4(5) . . ?
N9 N8 Cu2 119.8(7) . . ?
N9 N8 Cu3 128.4(7) . . ?
C64 N2 Cu3 127.4(4) . . ?
C64 N2 C68 118.0(5) . . ?
C68 N2 Cu3 114.3(4) . . ?
C5 N1 Cu1 127.9(3) . . ?
C1 N1 Cu1 114.3(4) . . ?
C1 N1 C5 117.7(5) . . ?
C47 N4 Cu4 125.9(4) . . ?
C51 N4 Cu4 116.1(4) . . ?
C51 N4 C47 117.8(5) . . ?
Cu4 N5 Cu1 76.52(15) . . ?
N6 N5 Cu1 141.7(4) . . ?
N6 N5 Cu4 126.3(4) . . ?
N3 C30 P1 113.7(4) . . ?
N3 C30 C31 122.0(5) . . ?
C31 C30 P1 124.2(4) . . ?
N7 N6 N5 178.3(8) . . ?
C11 C6 P3 126.6(5) . . ?
C11 C6 C7 117.8(6) . . ?
C7 C6 P3 115.6(4) . . ?
C57 C52 P4 122.9(5) . . ?
C57 C52 C53 118.3(6) . . ?
C53 C52 P4 118.7(5) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C47 119.2(6) . . ?
N4 C47 P2 112.5(4) . . ?
N4 C47 C48 122.0(6) . . ?
C48 C47 P2 125.3(4) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C60 C59 C58 119.4(6) . . ?
N4 C51 H51 118.2 . . ?
N4 C51 C50 123.6(6) . . ?
C50 C51 H51 118.2 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C18 120.5(6) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C63 C62 C61 120.7(6) . . ?
C52 C57 H57 119.3 . . ?
C56 C57 C52 121.3(6) . . ?
C56 C57 H57 119.3 . . ?
N1 C5 P3 114.6(4) . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 P3 122.8(4) . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.3(5) . . ?
C3 C4 H4 120.9 . . ?
N3 C34 H34 117.8 . . ?
N3 C34 C33 124.3(5) . . ?
C33 C34 H34 117.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C24 120.3(6) . . ?
C34 C33 H33 121.3 . . ?
C34 C33 C32 117.4(5) . . ?
C32 C33 H33 121.3 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
C59 C58 P4 123.0(5) . . ?
C63 C58 P4 117.8(4) . . ?
C63 C58 C59 118.9(6) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(5) . . ?
C2 C1 H1 118.3 . . ?
C6 C11 H11 120.1 . . ?
C6 C11 C10 119.7(7) . . ?
C10 C11 H11 120.1 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C29 C24 P1 123.9(5) . . ?
C25 C24 P1 116.7(5) . . ?
C25 C24 C29 119.4(6) . . ?
C23 C18 P1 122.9(5) . . ?
C19 C18 P1 118.2(4) . . ?
C19 C18 C23 118.7(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C51 C50 H50 120.7 . . ?
C51 C50 C49 118.6(7) . . ?
C49 C50 H50 120.7 . . ?
C40 C35 P2 119.5(5) . . ?
C40 C35 C36 120.3(6) . . ?
C36 C35 P2 119.1(5) . . ?
N2 C64 P4 114.2(4) . . ?
N2 C64 C65 121.9(5) . . ?
C65 C64 P4 123.9(5) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 C62 118.9(6) . . ?
C60 C61 H61 120.5 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(6) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.5 . . ?
C65 C66 C67 119.0(5) . . ?
C67 C66 H66 120.5 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(6) . . ?
C61 C60 H60 119.4 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.6(6) . . ?
C68 C67 H67 120.7 . . ?
N2 C68 C67 122.4(6) . . ?
N2 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H28 119.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.4 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(6) . . ?
C8 C7 H7 118.8 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C48 C49 C50 118.7(7) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.1(7) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C62 C63 C58 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C28 C27 H27 120.9 . . ?
C28 C27 C26 118.2(7) . . ?
C26 C27 H27 120.9 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(7) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C41A P2 114.8(6) . . ?
C46A C41A P2 125.2(6) . . ?
C46A C41A C42A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C35 C40 C39 119.4(7) . . ?
C35 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C35 C36 C37 118.5(7) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.3(7) . . ?
C55 C56 H56 119.8 . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
N10A N9A N8 175.5(9) . . ?
C7 C8 C9 118.7(7) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(8) . . ?
C55 C54 H54 119.4 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.8(7) . . ?
C25 C26 H26 120.1 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C12A P3 119.5(6) . . ?
C17A C12A P3 120.5(6) . . ?
C17A C12A C13A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
Cl1 C69 H69A 109.0 . . ?
Cl1 C69 H69B 109.0 . . ?
Cl2 C69 Cl1 113.1(5) . . ?
Cl2 C69 H69A 109.0 . . ?
Cl2 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
N8 N9 N10 168.3(15) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 P3 126.4(4) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 P3 113.5(4) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C41 P2 122.5(7) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 117.4(6) . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
Cl5 C71 H71A 108.8 . . ?
Cl5 C71 H71B 108.8 . . ?
Cl6 C71 Cl5 113.7(8) . . ?
Cl6 C71 H71A 108.8 . . ?
Cl6 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
Cl4 C70 H70A 108.5 . . ?
Cl4 C70 H70B 108.5 . . ?
Cl3 C70 Cl4 114.9(10) . . ?
Cl3 C70 H70A 108.5 . . ?
Cl3 C70 H70B 108.5 . . ?
H70A C70 H70B 107.5 . . ?

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 C30 N3 40.1(4) . . . . ?
Cu1 P1 C30 C31 -144.8(4) . . . . ?
Cu1 P1 C24 C29 -140.8(5) . . . . ?
Cu1 P1 C24 C25 40.2(6) . . . . ?
Cu1 P1 C18 C23 -127.5(4) . . . . ?
Cu1 P1 C18 C19 47.5(5) . . . . ?
Cu1 N1 C5 P3 7.6(6) . . . . ?
Cu1 N1 C5 C4 -174.4(4) . . . . ?
Cu1 N1 C1 C2 176.1(5) . . . . ?
Cu4 P4 C52 C57 -162.9(4) . . . . ?
Cu4 P4 C52 C53 14.3(6) . . . . ?
Cu4 P4 C58 C59 -114.5(4) . . . . ?
Cu4 P4 C58 C63 60.2(5) . . . . ?
Cu4 P4 C64 N2 40.4(5) . . . . ?
Cu4 P4 C64 C65 -141.3(5) . . . . ?
Cu4 N4 C47 P2 13.2(5) . . . . ?
Cu4 N4 C47 C48 -172.2(4) . . . . ?
Cu4 N4 C51 C50 172.1(6) . . . . ?
Cu2 P2 C47 N4 -42.0(4) . . . . ?
Cu2 P2 C47 C48 143.6(4) . . . . ?
Cu2 P2 C35 C40 -74.7(6) . . . . ?
Cu2 P2 C35 C36 93.4(5) . . . . ?
Cu2 P2 C41A C42A -18.1(9) . . . . ?
Cu2 P2 C41A C46A 161.7(5) . . . . ?
Cu2 P2 C41 C42 -15.6(10) . . . . ?
Cu2 P2 C41 C46 160.1(5) . . . . ?
Cu2 N3 C30 P1 -17.5(6) . . . . ?
Cu2 N3 C30 C31 167.3(4) . . . . ?
Cu2 N3 C34 C33 -170.3(4) . . . . ?
Cu2 N8 N9 N10 177(8) . . . . ?
Cu3 P3 C6 C11 120.6(5) . . . . ?
Cu3 P3 C6 C7 -57.8(5) . . . . ?
Cu3 P3 C5 N1 -35.8(4) . . . . ?
Cu3 P3 C5 C4 146.2(4) . . . . ?
Cu3 P3 C12A C13A 173.6(6) . . . . ?
Cu3 P3 C12A C17A -7.1(8) . . . . ?
Cu3 P3 C12 C13 -169.1(4) . . . . ?
Cu3 P3 C12 C17 12.1(5) . . . . ?
Cu3 N8 N9 N10 -89(8) . . . . ?
Cu3 N2 C64 P4 -7.5(6) . . . . ?
Cu3 N2 C64 C65 174.2(5) . . . . ?
Cu3 N2 C68 C67 -173.6(6) . . . . ?
P4 C52 C57 C56 178.8(5) . . . . ?
P4 C52 C53 C54 -179.6(6) . . . . ?
P4 C58 C63 C62 -176.5(5) . . . . ?
P4 C64 C65 C66 -179.5(5) . . . . ?
P1 C30 C31 C32 -171.0(4) . . . . ?
P1 C24 C25 C26 -175.5(6) . . . . ?
P1 C18 C19 C20 -174.6(6) . . . . ?
P3 C6 C11 C10 -175.3(5) . . . . ?
P3 C6 C7 C8 176.8(6) . . . . ?
P3 C5 C4 C3 176.2(5) . . . . ?
P3 C12A C17A C16A -179.3(10) . . . . ?
P3 C12 C17 C16 178.9(6) . . . . ?
P2 C35 C40 C39 169.3(5) . . . . ?
P2 C35 C36 C37 -167.7(6) . . . . ?
P2 C41A C46A C45A -179.8(11) . . . . ?
P2 C41 C46 C45 -175.8(11) . . . . ?
N3 C30 C31 C32 3.6(8) . . . . ?
N3 C34 C33 C32 0.9(9) . . . . ?
N2 C64 C65 C66 -1.3(10) . . . . ?
N1 C5 C4 C3 -1.6(8) . . . . ?
N1 C1 C2 C3 -1.1(10) . . . . ?
N4 C51 C50 C49 1.2(12) . . . . ?
C30 P1 C24 C29 -17.0(6) . . . . ?
C30 P1 C24 C25 163.9(5) . . . . ?
C30 P1 C18 C23 104.5(5) . . . . ?
C30 P1 C18 C19 -80.6(5) . . . . ?
C30 N3 C34 C33 2.6(8) . . . . ?
C6 P3 C5 N1 -160.2(4) . . . . ?
C6 P3 C5 C4 21.8(5) . . . . ?
C6 P3 C12A C13A -56.6(8) . . . . ?
C6 P3 C12A C17A 122.7(7) . . . . ?
C6 P3 C12 C13 -39.2(6) . . . . ?
C6 P3 C12 C17 142.0(4) . . . . ?
C6 C11 C10 C9 -1.8(11) . . . . ?
C6 C7 C8 C9 -1.0(13) . . . . ?
C52 P4 C58 C59 16.6(5) . . . . ?
C52 P4 C58 C63 -168.7(5) . . . . ?
C52 P4 C64 N2 -88.0(4) . . . . ?
C52 P4 C64 C65 90.4(6) . . . . ?
C52 C57 C56 C55 -0.7(10) . . . . ?
C52 C53 C54 C55 2.1(12) . . . . ?
C47 P2 C35 C40 48.9(6) . . . . ?
C47 P2 C35 C36 -143.0(5) . . . . ?
C47 P2 C41A C42A -141.1(7) . . . . ?
C47 P2 C41A C46A 38.8(7) . . . . ?
C47 P2 C41 C42 -141.8(7) . . . . ?
C47 P2 C41 C46 33.9(7) . . . . ?
C47 N4 C51 C50 -2.3(9) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C59 C58 C63 C62 -1.7(10) . . . . ?
C51 N4 C47 P2 -173.1(4) . . . . ?
C51 N4 C47 C48 1.6(8) . . . . ?
C51 C50 C49 C48 0.8(12) . . . . ?
C23 C18 C19 C20 0.6(10) . . . . ?
C62 C61 C60 C59 -0.3(10) . . . . ?
C57 C52 C53 C54 -2.3(10) . . . . ?
C5 P3 C6 C11 -115.4(5) . . . . ?
C5 P3 C6 C7 66.2(5) . . . . ?
C5 P3 C12A C13A 52.8(8) . . . . ?
C5 P3 C12A C17A -127.9(7) . . . . ?
C5 P3 C12 C13 65.3(6) . . . . ?
C5 P3 C12 C17 -113.4(4) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C5 C4 C3 C2 -0.9(9) . . . . ?
C4 C3 C2 C1 2.2(10) . . . . ?
C34 N3 C30 P1 170.3(4) . . . . ?
C34 N3 C30 C31 -4.9(8) . . . . ?
C34 C33 C32 C31 -2.2(8) . . . . ?
C29 C24 C25 C26 5.4(11) . . . . ?
C29 C28 C27 C26 3.6(11) . . . . ?
C33 C32 C31 C30 0.0(9) . . . . ?
C58 P4 C52 C57 69.2(5) . . . . ?
C58 P4 C52 C53 -113.6(5) . . . . ?
C58 P4 C64 N2 162.6(4) . . . . ?
C58 P4 C64 C65 -19.1(6) . . . . ?
C58 C59 C60 C61 0.6(9) . . . . ?
C1 N1 C5 P3 -175.3(4) . . . . ?
C1 N1 C5 C4 2.7(8) . . . . ?
C11 C6 C7 C8 -1.7(11) . . . . ?
C24 P1 C30 N3 -82.8(4) . . . . ?
C24 P1 C30 C31 92.3(5) . . . . ?
C24 P1 C18 C23 0.1(5) . . . . ?
C24 P1 C18 C19 175.1(5) . . . . ?
C24 C29 C28 C27 0.0(11) . . . . ?
C18 P1 C30 N3 167.8(4) . . . . ?
C18 P1 C30 C31 -17.1(5) . . . . ?
C18 P1 C24 C29 91.2(5) . . . . ?
C18 P1 C24 C25 -87.8(5) . . . . ?
C18 C23 C22 C21 2.0(10) . . . . ?
C18 C19 C20 C21 1.5(11) . . . . ?
C22 C23 C18 P1 172.6(5) . . . . ?
C22 C23 C18 C19 -2.3(9) . . . . ?
C22 C21 C20 C19 -1.8(11) . . . . ?
C35 P2 C47 N4 -163.7(4) . . . . ?
C35 P2 C47 C48 21.9(5) . . . . ?
C35 P2 C41A C42A 111.3(7) . . . . ?
C35 P2 C41A C46A -68.9(8) . . . . ?
C35 P2 C41 C42 106.5(8) . . . . ?
C35 P2 C41 C46 -77.8(7) . . . . ?
C64 P4 C52 C57 -37.1(5) . . . . ?
C64 P4 C52 C53 140.1(5) . . . . ?
C64 P4 C58 C59 122.2(5) . . . . ?
C64 P4 C58 C63 -63.1(5) . . . . ?
C64 N2 C68 C67 1.5(10) . . . . ?
C64 C65 C66 C67 1.6(10) . . . . ?
C61 C62 C63 C58 2.0(11) . . . . ?
C65 C66 C67 C68 -0.3(11) . . . . ?
C66 C67 C68 N2 -1.3(11) . . . . ?
C60 C59 C58 P4 175.0(4) . . . . ?
C60 C59 C58 C63 0.4(8) . . . . ?
C68 N2 C64 P4 178.1(5) . . . . ?
C68 N2 C64 C65 -0.2(9) . . . . ?
C28 C29 C24 P1 176.3(5) . . . . ?
C28 C29 C24 C25 -4.7(10) . . . . ?
C28 C27 C26 C25 -2.9(12) . . . . ?
C7 C6 C11 C10 3.1(9) . . . . ?
C53 C52 C57 C56 1.6(9) . . . . ?
C49 C48 C47 P2 174.2(5) . . . . ?
C49 C48 C47 N4 0.2(9) . . . . ?
C63 C62 C61 C60 -1.0(10) . . . . ?
C27 C26 C25 C24 -1.7(13) . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
C41A P2 C47 N4 88.6(6) . . . . ?
C41A P2 C47 C48 -85.9(7) . . . . ?
C41A P2 C35 C40 148.4(7) . . . . ?
C41A P2 C35 C36 -43.5(7) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C41A C46A C45A C44A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C43A C42A C41A P2 179.8(10) . . . . ?
C43A C42A C41A C46A 0.0 . . . . ?
C40 C35 C36 C37 0.3(10) . . . . ?
C40 C39 C38 C37 2.6(11) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
C36 C37 C38 C39 -1.0(12) . . . . ?
C56 C55 C54 C53 -1.2(13) . . . . ?
C38 C37 C36 C35 -0.5(12) . . . . ?
C38 C39 C40 C35 -2.8(11) . . . . ?
C8 C9 C10 C11 -0.9(13) . . . . ?
C20 C21 C22 C23 0.1(10) . . . . ?
C54 C55 C56 C57 0.4(12) . . . . ?
C10 C9 C8 C7 2.3(13) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C12A P3 C6 C11 -6.5(7) . . . . ?
C12A P3 C6 C7 175.1(6) . . . . ?
C12A P3 C5 N1 81.9(6) . . . . ?
C12A P3 C5 C4 -96.1(6) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C14A C13A C12A P3 179.3(10) . . . . ?
C14A C13A C12A C17A 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C12 P3 C6 C11 -14.6(6) . . . . ?
C12 P3 C6 C7 167.1(5) . . . . ?
C12 P3 C5 N1 96.1(5) . . . . ?
C12 P3 C5 C4 -81.9(5) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C12 P3 -178.7(7) . . . . ?
C14 C13 C12 C17 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C41 P2 C47 N4 84.6(7) . . . . ?
C41 P2 C47 C48 -89.9(8) . . . . ?
C41 P2 C35 C40 160.9(7) . . . . ?
C41 P2 C35 C36 -31.0(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C43 C42 C41 P2 175.6(11) . . . . ?
C43 C42 C41 C46 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_2e-p
_database_code_depnum_ccdc_archive 'CCDC 2039346'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H57 Cu4 N6 P4 S2, F6 P, 1.25(C H2 Cl2)'
_chemical_formula_sum            'C71.25 H59.50 Cl2.50 Cu4 F6 N6 P5 S2'
_chemical_formula_weight         1675.50
_chemical_absolute_configuration ?
_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 0.0181 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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.1571(2)
_cell_length_b                   16.5948(2)
_cell_length_c                   34.5954(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7553.54(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33179
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7460
_cell_measurement_theta_min      2.9710
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    4.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       clear
_exptl_crystal_F_000             3394
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46245
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.958
_diffrn_reflns_theta_min         4.222
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                14485
_reflns_number_total             15033
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 6107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     614
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.052
_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)+(0.0506P)²+9.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3-C72 = Cl4-C72
 1.73 with sigma of 0.02
 Cu3-H \\sim Cu2-H \\sim Cu1-H \\sim Cu4-H
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(H) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Cl4(0.25) Cl3(0.25) C72(0.25) H72A(0.25) H72B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C61(H61), C65(H65), C38(H38), C44(H44), C40(H40), C42(H42), C47(H47),
 C37(H37), C4(H4), C21(H21), C13(H13), C54(H54), C55(H55), C41(H41), C30(H30),
 C26(H26), C33(H33), C9(H9), C68(H68), C63(H63), C60(H60), C7(H7), C52(H52),
 C19(H19), C10(H10), C66(H66), C59(H59), C48(H48), C51(H51), C57(H57), C34(H34),
  C31(H31), C5(H5), C43(H43), C20(H20), C18(H18), C53(H53), C14(H14), C67(H67),
 C11(H11), C50(H50), C49(H49), C32(H32), C2(H2), C36(H36), C8(H8), C28(H28),
 C25(H25), C58(H58), C35(H35), C3(H3), C27(H27), C24(H24), C15(H15), C17(H17),
 C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_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 0.31907(5) 0.78557(4) 0.30869(2) 0.01589(14) Uani 1 1 d D . . . .
Cu2 Cu 0.27694(5) 0.91302(4) 0.36747(2) 0.01751(14) Uani 1 1 d D . . . .
Cu4 Cu 0.23807(5) 0.75885(4) 0.38613(2) 0.01688(14) Uani 1 1 d D . . . .
Cu3 Cu 0.44535(5) 0.80402(4) 0.36549(2) 0.01775(14) Uani 1 1 d D . . . .
P1 P 0.21040(8) 0.96795(6) 0.31449(3) 0.0152(2) Uani 1 1 d . U . . .
P4 P 0.21649(8) 0.68175(6) 0.29925(3) 0.0145(2) Uani 1 1 d . U . . .
P3 P 0.32908(8) 0.69116(7) 0.43030(3) 0.0150(2) Uani 1 1 d . U . . .
P2 P 0.52483(8) 0.91900(7) 0.37806(3) 0.0160(2) Uani 1 1 d . U . . .
S2 S 0.08030(11) 0.93633(9) 0.47432(4) 0.0340(3) Uani 1 1 d . U . . .
P5 P -0.11061(11) 0.44296(9) 0.38124(4) 0.0308(3) Uani 1 1 d . U . . .
S1 S 0.66093(11) 0.73638(9) 0.27003(5) 0.0383(3) Uani 1 1 d . U . . .
Cl2 Cl 0.1595(2) 1.26805(14) 0.42513(7) 0.0752(6) Uani 1 1 d . U . . .
Cl1 Cl 0.03393(17) 1.12355(12) 0.42286(7) 0.0676(5) Uani 1 1 d . U . . .
F2 F -0.0640(3) 0.3961(2) 0.41764(13) 0.0506(10) Uani 1 1 d . U . . .
F1 F -0.0207(3) 0.5076(2) 0.38461(11) 0.0413(8) Uani 1 1 d . U . . .
N6 N 0.1622(3) 0.8676(2) 0.40991(10) 0.0164(7) Uani 1 1 d . U . . .
N3 N 0.5009(3) 0.6991(2) 0.38795(10) 0.0172(7) Uani 1 1 d . U . . .
F6 F -0.1774(3) 0.4952(3) 0.41049(12) 0.0528(10) Uani 1 1 d . U . . .
N4 N 0.1038(3) 0.7176(2) 0.36120(11) 0.0168(7) Uani 1 1 d . U . . .
F4 F -0.1994(3) 0.3789(3) 0.37755(14) 0.0600(11) Uani 1 1 d . U . . .
N5 N 0.4724(3) 0.7594(2) 0.30504(11) 0.0190(8) Uani 1 1 d . U . . .
N1 N 0.3260(3) 0.8761(2) 0.26782(11) 0.0181(7) Uani 1 1 d . U . . .
N2 N 0.3550(3) 0.9821(2) 0.40756(11) 0.0203(8) Uani 1 1 d . U . . .
F5 F -0.1574(4) 0.4933(3) 0.34580(13) 0.0625(12) Uani 1 1 d . U . . .
F3 F -0.0419(4) 0.3910(3) 0.35303(15) 0.0693(14) Uani 1 1 d . U . . .
C39 C 0.4518(4) 0.6507(3) 0.41297(13) 0.0177(8) Uani 1 1 d . U . . .
C61 C 0.3581(4) 0.5714(3) 0.32690(13) 0.0200(9) Uani 1 1 d . U . . .
H61 H 0.406032 0.610493 0.320618 0.024 Uiso 1 1 calc R U . . .
C65 C 0.1766(4) 0.5850(3) 0.23311(13) 0.0194(9) Uani 1 1 d . U . . .
H65 H 0.183742 0.539730 0.248743 0.023 Uiso 1 1 calc R U . . .
C64 C 0.1830(4) 0.6622(3) 0.24919(13) 0.0180(8) Uani 1 1 d . U . . .
C46 C 0.2730(4) 0.6024(3) 0.45340(12) 0.0176(8) Uani 1 1 d . U . . .
C62 C 0.2550(4) 0.5844(3) 0.31958(12) 0.0176(8) Uani 1 1 d . U . . .
C38 C 0.4939(4) 0.5783(3) 0.42560(13) 0.0212(9) Uani 1 1 d . U . . .
H38 H 0.457848 0.545050 0.442374 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3032(4) 0.8064(3) 0.48735(13) 0.0229(9) Uani 1 1 d . U . . .
H44 H 0.235679 0.804261 0.479493 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4740(4) 0.7583(3) 0.48241(13) 0.0225(10) Uani 1 1 d . U . . .
H40 H 0.521879 0.723647 0.471702 0.027 Uiso 1 1 calc R U . . .
C42 C 0.4330(4) 0.8642(3) 0.52754(14) 0.0268(10) Uani 1 1 d . U . . .
H42 H 0.452918 0.900904 0.546392 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1926(4) 1.0771(3) 0.31448(13) 0.0194(9) Uani 1 1 d . U . . .
C47 C 0.3095(4) 0.5714(3) 0.48810(13) 0.0206(9) Uani 1 1 d . U . . .
H47 H 0.359370 0.599191 0.501714 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0904(3) 0.9283(3) 0.29615(13) 0.0172(8) Uani 1 1 d . U . . .
C56 C 0.0941(4) 0.6924(3) 0.32418(12) 0.0169(8) Uani 1 1 d . U . . .
C37 C 0.5903(4) 0.5561(3) 0.41286(14) 0.0249(10) Uani 1 1 d . U . . .
H37 H 0.620001 0.508379 0.421338 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3940(4) 0.9122(3) 0.20589(15) 0.0301(11) Uani 1 1 d . U . . .
H4 H 0.427177 0.896439 0.183382 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4998(4) 1.0076(3) 0.44801(14) 0.0254(10) Uani 1 1 d . U . . .
H21 H 0.568841 1.000685 0.452809 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1149(4) 1.1159(3) 0.29431(14) 0.0225(10) Uani 1 1 d . U . . .
H13 H 0.066301 1.086069 0.281065 0.027 Uiso 1 1 calc R U . . .
C45 C 0.3740(4) 0.7553(3) 0.47018(12) 0.0184(8) Uani 1 1 d . U . . .
C54 C -0.0847(4) 0.6731(3) 0.33082(15) 0.0244(10) Uani 1 1 d . U . . .
H54 H -0.147587 0.658752 0.320664 0.029 Uiso 1 1 calc R U . . .
C55 C 0.0014(4) 0.6710(3) 0.30818(14) 0.0202(9) Uani 1 1 d . U . . .
H55 H -0.002657 0.655358 0.282416 0.024 Uiso 1 1 calc R U . . .
C41 C 0.5031(4) 0.8138(3) 0.51105(15) 0.0284(11) Uani 1 1 d . U . . .
H41 H 0.570670 0.816339 0.518871 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7303(4) 0.9687(3) 0.38566(14) 0.0227(9) Uani 1 1 d . U . . .
H30 H 0.713214 1.014627 0.371678 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5599(4) 1.1005(4) 0.27822(16) 0.0327(12) Uani 1 1 d . U . . .
H26 H 0.567709 1.136469 0.257809 0.039 Uiso 1 1 calc R U . . .
C33 C 0.7825(4) 0.8335(3) 0.42849(14) 0.0267(10) Uani 1 1 d . U . . .
H33 H 0.799909 0.788638 0.443177 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0991(4) 0.8722(3) 0.27103(15) 0.0223(9) Uani 1 1 d . U . . .
H9 H -0.162256 0.853848 0.262782 0.027 Uiso 1 1 calc R U . . .
C68 C 0.1544(4) 0.7201(3) 0.18585(14) 0.0270(10) Uani 1 1 d . U . . .
H68 H 0.146453 0.765193 0.170181 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4562(4) 0.9747(3) 0.41525(13) 0.0185(9) Uani 1 1 d . U . . .
C63 C 0.1716(4) 0.7290(3) 0.22494(14) 0.0226(9) Uani 1 1 d . U . . .
H63 H 0.175721 0.780484 0.235397 0.027 Uiso 1 1 calc R U . . .
C60 C 0.3881(4) 0.4985(3) 0.34388(15) 0.0273(10) Uani 1 1 d . U . . .
H60 H 0.456652 0.489042 0.348694 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0183(4) 0.8995(3) 0.32282(13) 0.0186(9) Uani 1 1 d . U . . .
H7 H 0.033852 0.898515 0.349039 0.022 Uiso 1 1 calc R U . . .
C52 C 0.0188(4) 0.7196(3) 0.38276(14) 0.0218(9) Uani 1 1 d . U . . .
H52 H 0.023795 0.737127 0.408225 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3378(4) 1.0625(3) 0.46490(16) 0.0308(11) Uani 1 1 d . U . . .
H19 H 0.296326 1.093111 0.480965 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2918(3) 0.9527(3) 0.27173(13) 0.0183(9) Uani 1 1 d . U . . .
C10 C -0.0280(4) 0.8991(3) 0.24421(14) 0.0220(9) Uani 1 1 d . U . . .
H10 H -0.043110 0.898107 0.217952 0.026 Uiso 1 1 calc R U . . .
C66 C 0.1596(4) 0.5762(3) 0.19369(14) 0.0233(9) Uani 1 1 d . U . . .
H66 H 0.155142 0.524850 0.183096 0.028 Uiso 1 1 calc R U . . .
C59 C 0.3175(5) 0.4410(3) 0.35350(15) 0.0275(10) Uani 1 1 d . U . . .
H59 H 0.338769 0.392716 0.364541 0.033 Uiso 1 1 calc R U . . .
C48 C 0.2719(4) 0.4992(3) 0.50251(14) 0.0252(10) Uani 1 1 d . U . . .
H48 H 0.296411 0.478371 0.525655 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1969(4) 0.5622(3) 0.43343(14) 0.0226(9) Uani 1 1 d . U . . .
H51 H 0.171283 0.583689 0.410596 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6549(3) 0.9127(3) 0.39540(13) 0.0188(9) Uani 1 1 d . U . . .
C57 C 0.1834(4) 0.5258(3) 0.32959(13) 0.0215(9) Uani 1 1 d . U . . .
H57 H 0.114764 0.534566 0.324705 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6819(4) 0.8458(3) 0.41748(13) 0.0219(9) Uani 1 1 d . U . . .
H34 H 0.632292 0.809002 0.424911 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8307(4) 0.9561(3) 0.39676(14) 0.0269(10) Uani 1 1 d . U . . .
H31 H 0.880432 0.993508 0.390187 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3758(4) 0.8576(3) 0.23528(14) 0.0239(10) Uani 1 1 d . U . . .
H5 H 0.399451 0.805116 0.232269 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3316(4) 0.8602(3) 0.51593(13) 0.0255(10) Uani 1 1 d . U . . .
H43 H 0.283395 0.893610 0.527319 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4400(4) 1.0509(4) 0.47371(16) 0.0329(12) Uani 1 1 d . U . . .
H20 H 0.467687 1.071869 0.496326 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2994(4) 1.0275(3) 0.43196(15) 0.0250(10) Uani 1 1 d . U . . .
H18 H 0.231109 1.035727 0.426189 0.030 Uiso 1 1 calc R U . . .
C53 C -0.0757(4) 0.6970(3) 0.36903(15) 0.0238(10) Uani 1 1 d . U . . .
H53 H -0.132175 0.697879 0.385164 0.029 Uiso 1 1 calc R U . . .
C69 C 0.5514(4) 0.7493(3) 0.29026(13) 0.0211(9) Uani 1 1 d . U . . .
C14 C 0.1108(4) 1.1999(3) 0.29419(16) 0.0287(11) Uani 1 1 d . U . . .
H14 H 0.057947 1.226126 0.281537 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5344(4) 0.9927(3) 0.33933(13) 0.0203(9) Uani 1 1 d . U . . .
C67 C 0.1491(4) 0.6427(3) 0.16999(14) 0.0281(11) Uani 1 1 d . U . . .
H67 H 0.138535 0.636075 0.143598 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0661(4) 0.9275(3) 0.25685(14) 0.0217(9) Uani 1 1 d . U . . .
H11 H 0.113255 0.946038 0.238902 0.026 Uiso 1 1 calc R U . . .
C50 C 0.1590(4) 0.4896(3) 0.44769(15) 0.0250(10) Uani 1 1 d . U . . .
H50 H 0.108408 0.462098 0.434303 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1973(4) 0.4585(3) 0.48202(14) 0.0242(10) Uani 1 1 d . U . . .
H49 H 0.172649 0.409721 0.491377 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8563(4) 0.8881(4) 0.41753(15) 0.0287(11) Uani 1 1 d . U . . .
H32 H 0.923793 0.878970 0.424202 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3105(4) 1.0110(3) 0.24447(14) 0.0241(10) Uani 1 1 d . U . . .
H2 H 0.288892 1.063699 0.248530 0.029 Uiso 1 1 calc R U . . .
C36 C 0.6413(4) 0.6062(3) 0.38733(14) 0.0225(9) Uani 1 1 d . U . . .
H36 H 0.705904 0.593058 0.378459 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0754(4) 0.8728(3) 0.31027(15) 0.0226(9) Uani 1 1 d . U . . .
H8 H -0.123125 0.855128 0.328179 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5576(4) 0.9656(3) 0.30230(14) 0.0264(10) Uani 1 1 d . U . . .
H28 H 0.564137 0.910602 0.297852 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5373(5) 1.1283(4) 0.3143(2) 0.0421(14) Uani 1 1 d . U . . .
H25 H 0.529577 1.183387 0.318283 0.051 Uiso 1 1 calc R U . . .
C58 C 0.2149(4) 0.4540(3) 0.34692(14) 0.0249(10) Uani 1 1 d . U . . .
H58 H 0.167355 0.415250 0.354008 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5938(4) 0.6762(3) 0.37538(13) 0.0214(9) Uani 1 1 d . U . . .
H35 H 0.627411 0.709166 0.357801 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3618(4) 0.9906(3) 0.21081(16) 0.0305(11) Uani 1 1 d . U . . .
H3 H 0.374279 1.029205 0.191893 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5711(4) 1.0187(4) 0.27213(15) 0.0315(12) Uani 1 1 d . U . . .
H27 H 0.587802 0.999460 0.247685 0.038 Uiso 1 1 calc R U . . .
C70 C 0.1314(4) 0.8959(3) 0.43609(17) 0.0297(11) Uani 1 1 d . U . . .
C24 C 0.5255(5) 1.0757(3) 0.34526(16) 0.0331(12) Uani 1 1 d . U . . .
H24 H 0.511765 1.095617 0.369833 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1846(5) 1.2442(3) 0.31271(16) 0.0312(11) Uani 1 1 d . U . . .
H15 H 0.182324 1.300198 0.311904 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2648(5) 1.1224(3) 0.33363(18) 0.0341(12) Uani 1 1 d . U . . .
H17 H 0.315893 1.096717 0.347503 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2618(5) 1.2062(4) 0.33239(19) 0.0400(13) Uani 1 1 d . U . . .
H16 H 0.311731 1.236344 0.344798 0.048 Uiso 1 1 calc R U . . .
C71 C 0.0526(7) 1.2218(5) 0.4048(2) 0.061(2) Uani 1 1 d . U . . .
H71A H 0.060686 1.219466 0.376992 0.074 Uiso 1 1 calc R U . . .
H71B H -0.007011 1.254178 0.410389 0.074 Uiso 1 1 calc R U . . .
Cl4 Cl 0.6888(12) 1.1808(7) 0.4262(4) 0.101(4) Uani 0.25 1 d D U P . .
Cl3 Cl 0.5251(11) 1.2900(11) 0.3966(5) 0.129(5) Uani 0.25 1 d D U P . .
C72 C 0.623(3) 1.267(2) 0.4240(14) 0.116(10) Uani 0.25 1 d D U P . .
H72A H 0.600714 1.276541 0.450232 0.139 Uiso 0.25 1 calc R U P . .
H72B H 0.673704 1.307823 0.418519 0.139 Uiso 0.25 1 calc R U P . .
H H 0.3167(13) 0.8158(11) 0.3566(5) 0.07(3) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9859(9) . ?
Cu1 Cu4 2.9170(9) . ?
Cu1 Cu3 2.5914(9) . ?
Cu1 P4 2.2129(12) . ?
Cu1 N5 2.067(4) . ?
Cu1 N1 2.065(4) . ?
Cu1 H 1.731(17) . ?
Cu2 Cu4 2.6876(9) . ?
Cu2 Cu3 2.8612(9) . ?
Cu2 P1 2.2262(12) . ?
Cu2 N6 2.237(4) . ?
Cu2 N2 2.072(4) . ?
Cu2 H 1.737(17) . ?
Cu4 Cu3 2.9170(9) . ?
Cu4 P3 2.2431(12) . ?
Cu4 N6 2.220(4) . ?
Cu4 N4 2.082(4) . ?
Cu4 H 1.735(17) . ?
Cu3 P2 2.2188(13) . ?
Cu3 N3 2.041(4) . ?
Cu3 N5 2.247(4) . ?
Cu3 H 1.732(18) . ?
P1 C12 1.827(5) . ?
P1 C6 1.825(5) . ?
P1 C1 1.844(5) . ?
P4 C64 1.816(4) . ?
P4 C62 1.833(5) . ?
P4 C56 1.835(5) . ?
P3 C39 1.849(5) . ?
P3 C46 1.832(5) . ?
P3 C45 1.839(5) . ?
P2 C22 1.824(5) . ?
P2 C29 1.817(5) . ?
P2 C23 1.819(5) . ?
S2 C70 1.628(6) . ?
P5 F2 1.601(4) . ?
P5 F1 1.601(4) . ?
P5 F6 1.596(4) . ?
P5 F4 1.585(4) . ?
P5 F5 1.606(4) . ?
P5 F3 1.586(4) . ?
S1 C69 1.617(5) . ?
Cl2 C71 1.749(9) . ?
Cl1 C71 1.764(9) . ?
N6 C70 1.098(7) . ?
N3 C39 1.347(6) . ?
N3 C35 1.352(6) . ?
N4 C56 1.353(6) . ?
N4 C52 1.345(6) . ?
N5 C69 1.171(6) . ?
N1 C1 1.356(6) . ?
N1 C5 1.338(6) . ?
N2 C22 1.364(6) . ?
N2 C18 1.348(7) . ?
C39 C38 1.393(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.397(7) . ?
C61 C60 1.402(7) . ?
C65 H65 0.9300 . ?
C65 C64 1.400(6) . ?
C65 C66 1.390(6) . ?
C64 C63 1.397(7) . ?
C46 C47 1.391(6) . ?
C46 C51 1.386(7) . ?
C62 C57 1.399(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(7) . ?
C44 C43 1.384(7) . ?
C40 H40 0.9300 . ?
C40 C45 1.383(7) . ?
C40 C41 1.406(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.369(8) . ?
C42 C43 1.394(8) . ?
C12 C13 1.395(7) . ?
C12 C17 1.381(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.389(7) . ?
C6 C7 1.407(6) . ?
C6 C11 1.397(6) . ?
C56 C55 1.386(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C4 C3 1.380(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(7) . ?
C21 C20 1.388(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(7) . ?
C54 C53 1.385(7) . ?
C55 H55 0.9300 . ?
C41 H41 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.401(7) . ?
C30 C31 1.390(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.364(9) . ?
C26 C27 1.383(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(7) . ?
C33 C32 1.382(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(7) . ?
C9 C8 1.393(7) . ?
C68 H68 0.9300 . ?
C68 C63 1.379(7) . ?
C68 C67 1.398(8) . ?
C63 H63 0.9300 . ?
C60 H60 0.9300 . ?
C60 C59 1.374(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(8) . ?
C19 C18 1.375(8) . ?
C1 C2 1.373(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(7) . ?
C59 H59 0.9300 . ?
C59 C58 1.386(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.385(8) . ?
C51 H51 0.9300 . ?
C51 C50 1.395(7) . ?
C29 C34 1.394(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.396(7) . ?
C34 H34 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.380(8) . ?
C5 H5 0.9300 . ?
C43 H43 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C53 H53 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(8) . ?
C23 C28 1.391(7) . ?
C23 C24 1.396(7) . ?
C67 H67 0.9300 . ?
C11 H11 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.390(7) . ?
C49 H49 0.9300 . ?
C32 H32 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.388(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.382(7) . ?
C8 H8 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.377(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(8) . ?
C58 H58 0.9300 . ?
C35 H35 0.9300 . ?
C3 H3 0.9300 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.391(8) . ?
C16 H16 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
Cl4 C72 1.67(2) . ?
Cl3 C72 1.65(3) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 H 30.6(6) . . ?
Cu4 Cu1 Cu2 54.15(2) . . ?
Cu4 Cu1 H 32.7(6) . . ?
Cu3 Cu1 Cu2 61.24(2) . . ?
Cu3 Cu1 Cu4 63.63(2) . . ?
Cu3 Cu1 H 41.6(6) . . ?
P4 Cu1 Cu2 122.60(4) . . ?
P4 Cu1 Cu4 78.14(4) . . ?
P4 Cu1 Cu3 126.51(4) . . ?
P4 Cu1 H 110.9(6) . . ?
N5 Cu1 Cu2 111.80(11) . . ?
N5 Cu1 Cu4 112.38(11) . . ?
N5 Cu1 Cu3 56.32(10) . . ?
N5 Cu1 P4 115.01(12) . . ?
N5 Cu1 H 97.9(6) . . ?
N1 Cu1 Cu2 87.68(11) . . ?
N1 Cu1 Cu4 139.09(11) . . ?
N1 Cu1 Cu3 113.89(11) . . ?
N1 Cu1 P4 119.49(11) . . ?
N1 Cu1 N5 93.87(16) . . ?
N1 Cu1 H 116.4(6) . . ?
Cu1 Cu2 H 30.5(6) . . ?
Cu4 Cu2 Cu1 61.62(2) . . ?
Cu4 Cu2 Cu3 63.34(2) . . ?
Cu4 Cu2 H 39.2(5) . . ?
Cu3 Cu2 Cu1 52.56(2) . . ?
Cu3 Cu2 H 34.4(6) . . ?
P1 Cu2 Cu1 78.60(4) . . ?
P1 Cu2 Cu4 120.84(4) . . ?
P1 Cu2 Cu3 122.94(4) . . ?
P1 Cu2 N6 114.39(10) . . ?
P1 Cu2 H 108.7(6) . . ?
N6 Cu2 Cu1 109.48(10) . . ?
N6 Cu2 Cu4 52.62(10) . . ?
N6 Cu2 Cu3 108.98(10) . . ?
N6 Cu2 H 91.9(6) . . ?
N2 Cu2 Cu1 139.11(12) . . ?
N2 Cu2 Cu4 117.40(11) . . ?
N2 Cu2 Cu3 88.98(11) . . ?
N2 Cu2 P1 121.29(12) . . ?
N2 Cu2 N6 94.68(15) . . ?
N2 Cu2 H 120.7(6) . . ?
Cu1 Cu4 H 32.6(6) . . ?
Cu2 Cu4 Cu1 64.23(2) . . ?
Cu2 Cu4 Cu3 61.23(2) . . ?
Cu2 Cu4 H 39.3(5) . . ?
Cu3 Cu4 Cu1 52.74(2) . . ?
Cu3 Cu4 H 32.7(6) . . ?
P3 Cu4 Cu1 120.45(4) . . ?
P3 Cu4 Cu2 122.60(4) . . ?
P3 Cu4 Cu3 78.25(4) . . ?
P3 Cu4 H 110.9(6) . . ?
N6 Cu4 Cu1 112.40(10) . . ?
N6 Cu4 Cu2 53.20(10) . . ?
N6 Cu4 Cu3 107.60(11) . . ?
N6 Cu4 P3 113.24(10) . . ?
N6 Cu4 H 92.5(6) . . ?
N4 Cu4 Cu1 88.84(10) . . ?
N4 Cu4 Cu2 112.04(11) . . ?
N4 Cu4 Cu3 140.95(11) . . ?
N4 Cu4 P3 124.78(11) . . ?
N4 Cu4 N6 92.24(15) . . ?
N4 Cu4 H 116.2(6) . . ?
Cu1 Cu3 Cu2 66.19(2) . . ?
Cu1 Cu3 Cu4 63.63(2) . . ?
Cu1 Cu3 H 41.5(5) . . ?
Cu2 Cu3 Cu4 55.43(2) . . ?
Cu2 Cu3 H 34.5(6) . . ?
Cu4 Cu3 H 32.7(6) . . ?
P2 Cu3 Cu1 123.53(4) . . ?
P2 Cu3 Cu2 79.44(4) . . ?
P2 Cu3 Cu4 127.85(4) . . ?
P2 Cu3 N5 113.01(11) . . ?
P2 Cu3 H 113.5(6) . . ?
N3 Cu3 Cu1 114.68(11) . . ?
N3 Cu3 Cu2 143.83(11) . . ?
N3 Cu3 Cu4 91.30(11) . . ?
N3 Cu3 P2 119.32(11) . . ?
N3 Cu3 N5 90.97(14) . . ?
N3 Cu3 H 121.0(6) . . ?
N5 Cu3 Cu1 49.96(10) . . ?
N5 Cu3 Cu2 110.67(10) . . ?
N5 Cu3 Cu4 106.93(10) . . ?
N5 Cu3 H 91.5(6) . . ?
C12 P1 Cu2 117.17(15) . . ?
C12 P1 C1 102.1(2) . . ?
C6 P1 Cu2 118.62(15) . . ?
C6 P1 C12 104.3(2) . . ?
C6 P1 C1 100.0(2) . . ?
C1 P1 Cu2 112.09(15) . . ?
C64 P4 Cu1 115.30(16) . . ?
C64 P4 C62 106.0(2) . . ?
C64 P4 C56 104.7(2) . . ?
C62 P4 Cu1 117.43(15) . . ?
C62 P4 C56 98.5(2) . . ?
C56 P4 Cu1 112.98(15) . . ?
C39 P3 Cu4 115.29(15) . . ?
C46 P3 Cu4 119.01(15) . . ?
C46 P3 C39 101.6(2) . . ?
C46 P3 C45 105.5(2) . . ?
C45 P3 Cu4 113.12(15) . . ?
C45 P3 C39 100.0(2) . . ?
C22 P2 Cu3 109.94(15) . . ?
C29 P2 Cu3 117.36(16) . . ?
C29 P2 C22 105.2(2) . . ?
C29 P2 C23 102.5(2) . . ?
C23 P2 Cu3 117.83(16) . . ?
C23 P2 C22 102.3(2) . . ?
F2 P5 F5 177.6(3) . . ?
F1 P5 F2 89.1(2) . . ?
F1 P5 F5 89.5(2) . . ?
F6 P5 F2 88.6(2) . . ?
F6 P5 F1 89.8(2) . . ?
F6 P5 F5 89.5(3) . . ?
F4 P5 F2 91.1(2) . . ?
F4 P5 F1 179.5(3) . . ?
F4 P5 F6 90.5(2) . . ?
F4 P5 F5 90.2(3) . . ?
F4 P5 F3 90.3(2) . . ?
F3 P5 F2 90.1(3) . . ?
F3 P5 F1 89.3(2) . . ?
F3 P5 F6 178.4(3) . . ?
F3 P5 F5 91.8(3) . . ?
Cu4 N6 Cu2 74.17(13) . . ?
C70 N6 Cu2 130.3(4) . . ?
C70 N6 Cu4 145.0(4) . . ?
C39 N3 Cu3 125.6(3) . . ?
C39 N3 C35 118.2(4) . . ?
C35 N3 Cu3 116.2(3) . . ?
C56 N4 Cu4 125.0(3) . . ?
C52 N4 Cu4 117.9(3) . . ?
C52 N4 C56 117.1(4) . . ?
Cu1 N5 Cu3 73.72(12) . . ?
C69 N5 Cu1 157.4(4) . . ?
C69 N5 Cu3 126.5(3) . . ?
C1 N1 Cu1 126.8(3) . . ?
C5 N1 Cu1 115.5(3) . . ?
C5 N1 C1 117.5(4) . . ?
C22 N2 Cu2 124.4(3) . . ?
C18 N2 Cu2 117.4(3) . . ?
C18 N2 C22 117.3(4) . . ?
N3 C39 P3 114.2(3) . . ?
N3 C39 C38 121.8(4) . . ?
C38 C39 P3 123.9(4) . . ?
C62 C61 H61 120.6 . . ?
C62 C61 C60 118.9(5) . . ?
C60 C61 H61 120.6 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C66 C65 C64 119.7(4) . . ?
C65 C64 P4 123.8(3) . . ?
C63 C64 P4 117.2(3) . . ?
C63 C64 C65 118.7(4) . . ?
C47 C46 P3 122.3(4) . . ?
C51 C46 P3 117.4(3) . . ?
C51 C46 C47 120.1(4) . . ?
C61 C62 P4 118.3(4) . . ?
C61 C62 C57 120.1(4) . . ?
C57 C62 P4 121.5(4) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 H38 120.3 . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(5) . . ?
C45 C40 H40 120.0 . . ?
C45 C40 C41 119.9(5) . . ?
C41 C40 H40 120.0 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(5) . . ?
C43 C42 H42 120.2 . . ?
C13 C12 P1 123.5(4) . . ?
C17 C12 P1 116.9(4) . . ?
C17 C12 C13 119.5(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C7 C6 P1 118.5(3) . . ?
C11 C6 P1 122.7(4) . . ?
C11 C6 C7 118.8(4) . . ?
N4 C56 P4 113.1(3) . . ?
N4 C56 C55 122.7(4) . . ?
C55 C56 P4 124.0(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 C38 118.9(5) . . ?
C36 C37 H37 120.5 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(5) . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C44 C45 P3 117.2(4) . . ?
C40 C45 P3 123.8(4) . . ?
C40 C45 C44 118.9(4) . . ?
C55 C54 H54 120.7 . . ?
C55 C54 C53 118.6(5) . . ?
C53 C54 H54 120.7 . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119.4(4) . . ?
C54 C55 H55 120.3 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.4(5) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(5) . . ?
C27 C26 H26 120.2 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C63 C68 H68 120.3 . . ?
C63 C68 C67 119.4(5) . . ?
C67 C68 H68 120.3 . . ?
N2 C22 P2 113.0(3) . . ?
N2 C22 C21 122.0(4) . . ?
C21 C22 P2 125.0(4) . . ?
C64 C63 H63 119.3 . . ?
C68 C63 C64 121.5(4) . . ?
C68 C63 H63 119.3 . . ?
C61 C60 H60 119.6 . . ?
C59 C60 C61 120.7(5) . . ?
C59 C60 H60 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
N4 C52 H52 118.3 . . ?
N4 C52 C53 123.4(4) . . ?
C53 C52 H52 118.3 . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(5) . . ?
N1 C1 P1 113.7(3) . . ?
N1 C1 C2 122.2(4) . . ?
C2 C1 P1 123.9(4) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(5) . . ?
C67 C66 H66 119.5 . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C58 120.7(5) . . ?
C58 C59 H59 119.7 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C46 C51 H51 120.1 . . ?
C46 C51 C50 119.8(4) . . ?
C50 C51 H51 120.1 . . ?
C30 C29 P2 123.4(4) . . ?
C34 C29 P2 117.8(4) . . ?
C34 C29 C30 118.7(4) . . ?
C62 C57 H57 120.0 . . ?
C58 C57 C62 120.0(5) . . ?
C58 C57 H57 120.0 . . ?
C33 C34 C29 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N2 C18 C19 123.8(5) . . ?
N2 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C54 C53 H53 120.6 . . ?
C52 C53 C54 118.9(4) . . ?
C52 C53 H53 120.6 . . ?
N5 C69 S1 179.3(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C28 C23 P2 118.4(4) . . ?
C28 C23 C24 118.2(4) . . ?
C24 C23 P2 123.3(4) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 C68 119.7(4) . . ?
C66 C67 H67 120.2 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.5(5) . . ?
C49 C50 H50 120.2 . . ?
C48 C49 C50 120.9(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C37 C36 H36 120.8 . . ?
C35 C36 C37 118.4(4) . . ?
C35 C36 H36 120.8 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.6(5) . . ?
C7 C8 H8 119.7 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.3(5) . . ?
C27 C28 H28 119.4 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.1(6) . . ?
C24 C25 H25 119.4 . . ?
C59 C58 C57 119.5(5) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
N3 C35 C36 123.3(4) . . ?
N3 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
N6 C70 S2 177.2(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C12 C17 H17 119.6 . . ?
C12 C17 C16 120.7(5) . . ?
C16 C17 H17 119.6 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
Cl2 C71 Cl1 112.1(5) . . ?
Cl2 C71 H71A 109.2 . . ?
Cl2 C71 H71B 109.2 . . ?
Cl1 C71 H71A 109.2 . . ?
Cl1 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
Cl4 C72 H72A 105.0 . . ?
Cl4 C72 H72B 105.0 . . ?
Cl3 C72 Cl4 129(3) . . ?
Cl3 C72 H72A 105.0 . . ?
Cl3 C72 H72B 105.0 . . ?
H72A C72 H72B 105.8 . . ?

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 P4 C64 C65 139.4(4) . . . . ?
Cu1 P4 C64 C63 -35.0(4) . . . . ?
Cu1 P4 C62 C61 -23.3(4) . . . . ?
Cu1 P4 C62 C57 153.2(3) . . . . ?
Cu1 P4 C56 N4 -45.8(3) . . . . ?
Cu1 P4 C56 C55 139.1(4) . . . . ?
Cu1 N1 C1 P1 -12.4(5) . . . . ?
Cu1 N1 C1 C2 172.3(4) . . . . ?
Cu1 N1 C5 C4 -175.5(4) . . . . ?
Cu2 P1 C12 C13 -149.1(4) . . . . ?
Cu2 P1 C12 C17 35.1(5) . . . . ?
Cu2 P1 C6 C7 33.5(4) . . . . ?
Cu2 P1 C6 C11 -148.3(3) . . . . ?
Cu2 P1 C1 N1 46.6(4) . . . . ?
Cu2 P1 C1 C2 -138.3(4) . . . . ?
Cu2 N2 C22 P2 16.3(5) . . . . ?
Cu2 N2 C22 C21 -164.2(4) . . . . ?
Cu2 N2 C18 C19 165.5(4) . . . . ?
Cu4 P3 C39 N3 37.2(4) . . . . ?
Cu4 P3 C39 C38 -145.6(3) . . . . ?
Cu4 P3 C46 C47 -160.8(3) . . . . ?
Cu4 P3 C46 C51 24.4(4) . . . . ?
Cu4 P3 C45 C44 47.6(4) . . . . ?
Cu4 P3 C45 C40 -128.9(4) . . . . ?
Cu4 N4 C56 P4 9.7(5) . . . . ?
Cu4 N4 C56 C55 -175.2(3) . . . . ?
Cu4 N4 C52 C53 177.3(4) . . . . ?
Cu3 P2 C22 N2 -50.1(4) . . . . ?
Cu3 P2 C22 C21 130.5(4) . . . . ?
Cu3 P2 C29 C30 144.6(4) . . . . ?
Cu3 P2 C29 C34 -31.1(4) . . . . ?
Cu3 P2 C23 C28 -42.1(4) . . . . ?
Cu3 P2 C23 C24 141.7(4) . . . . ?
Cu3 N3 C39 P3 -5.6(5) . . . . ?
Cu3 N3 C39 C38 177.2(3) . . . . ?
Cu3 N3 C35 C36 -179.0(4) . . . . ?
P1 C12 C13 C14 -176.3(4) . . . . ?
P1 C12 C17 C16 174.7(5) . . . . ?
P1 C6 C7 C8 176.7(4) . . . . ?
P1 C6 C11 C10 -177.8(4) . . . . ?
P1 C1 C2 C3 -171.6(4) . . . . ?
P4 C64 C63 C68 174.7(4) . . . . ?
P4 C62 C57 C58 -176.6(3) . . . . ?
P4 C56 C55 C54 172.9(4) . . . . ?
P3 C39 C38 C37 -175.3(4) . . . . ?
P3 C46 C47 C48 -173.2(4) . . . . ?
P3 C46 C51 C50 173.3(4) . . . . ?
P2 C29 C34 C33 173.8(4) . . . . ?
P2 C23 C28 C27 -176.6(4) . . . . ?
P2 C23 C24 C25 177.8(5) . . . . ?
N3 C39 C38 C37 1.7(7) . . . . ?
N4 C56 C55 C54 -1.7(7) . . . . ?
N4 C52 C53 C54 -1.9(8) . . . . ?
N1 C1 C2 C3 3.1(7) . . . . ?
C39 P3 C46 C47 71.5(4) . . . . ?
C39 P3 C46 C51 -103.4(4) . . . . ?
C39 P3 C45 C44 170.8(4) . . . . ?
C39 P3 C45 C40 -5.7(4) . . . . ?
C39 N3 C35 C36 -0.9(7) . . . . ?
C39 C38 C37 C36 -1.1(7) . . . . ?
C61 C62 C57 C58 0.0(7) . . . . ?
C61 C60 C59 C58 -0.6(8) . . . . ?
C65 C64 C63 C68 -0.1(8) . . . . ?
C65 C66 C67 C68 -0.8(8) . . . . ?
C64 P4 C62 C61 107.2(4) . . . . ?
C64 P4 C62 C57 -76.2(4) . . . . ?
C64 P4 C56 N4 -172.0(3) . . . . ?
C64 P4 C56 C55 12.9(4) . . . . ?
C64 C65 C66 C67 0.2(8) . . . . ?
C46 P3 C39 N3 167.4(3) . . . . ?
C46 P3 C39 C38 -15.5(4) . . . . ?
C46 P3 C45 C44 -84.1(4) . . . . ?
C46 P3 C45 C40 99.4(4) . . . . ?
C46 C47 C48 C49 -0.2(7) . . . . ?
C46 C51 C50 C49 0.6(7) . . . . ?
C62 P4 C64 C65 7.7(5) . . . . ?
C62 P4 C64 C63 -166.8(4) . . . . ?
C62 P4 C56 N4 78.9(3) . . . . ?
C62 P4 C56 C55 -96.2(4) . . . . ?
C62 C61 C60 C59 -0.5(7) . . . . ?
C62 C57 C58 C59 -1.1(7) . . . . ?
C38 C37 C36 C35 -0.4(7) . . . . ?
C12 P1 C6 C7 -99.0(4) . . . . ?
C12 P1 C6 C11 79.2(4) . . . . ?
C12 P1 C1 N1 172.8(3) . . . . ?
C12 P1 C1 C2 -12.0(5) . . . . ?
C12 C13 C14 C15 2.2(8) . . . . ?
C12 C17 C16 C15 1.7(10) . . . . ?
C47 C46 C51 C50 -1.7(7) . . . . ?
C47 C48 C49 C50 -0.9(8) . . . . ?
C6 P1 C12 C13 -15.8(5) . . . . ?
C6 P1 C12 C17 168.5(4) . . . . ?
C6 P1 C1 N1 -80.1(4) . . . . ?
C6 P1 C1 C2 95.1(4) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C56 P4 C64 C65 -95.8(4) . . . . ?
C56 P4 C64 C63 89.7(4) . . . . ?
C56 P4 C62 C61 -144.8(4) . . . . ?
C56 P4 C62 C57 31.8(4) . . . . ?
C56 N4 C52 C53 0.5(7) . . . . ?
C37 C36 C35 N3 1.4(7) . . . . ?
C13 C12 C17 C16 -1.2(9) . . . . ?
C13 C14 C15 C16 -1.7(9) . . . . ?
C45 P3 C39 N3 -84.4(3) . . . . ?
C45 P3 C39 C38 92.8(4) . . . . ?
C45 P3 C46 C47 -32.4(4) . . . . ?
C45 P3 C46 C51 152.7(4) . . . . ?
C45 C44 C43 C42 0.7(7) . . . . ?
C45 C40 C41 C42 1.1(8) . . . . ?
C55 C54 C53 C52 1.5(7) . . . . ?
C41 C40 C45 P3 174.9(4) . . . . ?
C41 C40 C45 C44 -1.6(7) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C30 C29 C34 C33 -2.1(7) . . . . ?
C30 C31 C32 C33 -2.0(8) . . . . ?
C26 C25 C24 C23 -1.6(10) . . . . ?
C9 C10 C11 C6 0.8(7) . . . . ?
C22 P2 C29 C30 -92.8(4) . . . . ?
C22 P2 C29 C34 91.4(4) . . . . ?
C22 P2 C23 C28 -162.7(4) . . . . ?
C22 P2 C23 C24 21.1(5) . . . . ?
C22 N2 C18 C19 -3.8(8) . . . . ?
C22 C21 C20 C19 -2.2(8) . . . . ?
C63 C68 C67 C66 1.0(8) . . . . ?
C60 C61 C62 P4 177.5(3) . . . . ?
C60 C61 C62 C57 0.8(7) . . . . ?
C60 C59 C58 C57 1.4(7) . . . . ?
C7 C6 C11 C10 0.3(7) . . . . ?
C52 N4 C56 P4 -173.8(3) . . . . ?
C52 N4 C56 C55 1.3(6) . . . . ?
C1 P1 C12 C13 88.0(4) . . . . ?
C1 P1 C12 C17 -87.7(5) . . . . ?
C1 P1 C6 C7 155.7(4) . . . . ?
C1 P1 C6 C11 -26.2(4) . . . . ?
C1 N1 C5 C4 0.2(8) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C10 C9 C8 C7 -0.3(7) . . . . ?
C66 C65 C64 P4 -174.1(4) . . . . ?
C66 C65 C64 C63 0.2(7) . . . . ?
C51 C46 C47 C48 1.6(7) . . . . ?
C51 C50 C49 C48 0.8(8) . . . . ?
C29 P2 C22 N2 -177.3(3) . . . . ?
C29 P2 C22 C21 3.2(5) . . . . ?
C29 P2 C23 C28 88.4(4) . . . . ?
C29 P2 C23 C24 -87.8(5) . . . . ?
C29 C30 C31 C32 0.0(8) . . . . ?
C34 C33 C32 C31 2.0(8) . . . . ?
C31 C30 C29 P2 -173.6(4) . . . . ?
C31 C30 C29 C34 2.1(7) . . . . ?
C5 N1 C1 P1 172.5(4) . . . . ?
C5 N1 C1 C2 -2.8(7) . . . . ?
C5 C4 C3 C2 -1.5(8) . . . . ?
C43 C44 C45 P3 -176.0(4) . . . . ?
C43 C44 C45 C40 0.7(7) . . . . ?
C43 C42 C41 C40 0.2(8) . . . . ?
C20 C21 C22 P2 178.0(4) . . . . ?
C20 C21 C22 N2 -1.3(8) . . . . ?
C20 C19 C18 N2 0.4(9) . . . . ?
C18 N2 C22 P2 -175.2(4) . . . . ?
C18 N2 C22 C21 4.3(7) . . . . ?
C18 C19 C20 C21 2.7(9) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C23 P2 C22 N2 75.9(4) . . . . ?
C23 P2 C22 C21 -103.6(4) . . . . ?
C23 P2 C29 C30 13.8(4) . . . . ?
C23 P2 C29 C34 -161.9(4) . . . . ?
C23 C28 C27 C26 -1.1(8) . . . . ?
C67 C68 C63 C64 -0.5(8) . . . . ?
C11 C6 C7 C8 -1.5(7) . . . . ?
C32 C33 C34 C29 0.1(7) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C28 C23 C24 C25 1.6(9) . . . . ?
C25 C26 C27 C28 1.2(9) . . . . ?
C35 N3 C39 P3 176.6(3) . . . . ?
C35 N3 C39 C38 -0.6(6) . . . . ?
C3 C4 C5 N1 2.0(9) . . . . ?
C27 C26 C25 C24 0.2(10) . . . . ?
C24 C23 C28 C27 -0.3(8) . . . . ?
C17 C12 C13 C14 -0.7(8) . . . . ?

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

data_3b-lamuda-ch2cl2
_database_code_depnum_ccdc_archive 'CCDC 2039350'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Br3 Cu4 N3 P3, 2(C1 H2 Cl2)'
_chemical_formula_sum            'C53 H47 Br3 Cl4 Cu4 N3 P3'
_chemical_formula_weight         1454.53
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.7989(2)
_cell_length_b                   14.7989(2)
_cell_length_c                   22.1361(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4198.46(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2130
_cell_measurement_theta_min      3.9800
_shelx_estimated_absorpt_T_max   0.331
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    7.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10086
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.678
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00 -74.00   0.50    0.80    --  -88.50 -29.00  54.00  110
  2  ω   -164.00 -85.00   0.50    0.80    --  -88.50 -14.00 109.00  158
  3  ω     94.00 133.00   0.50    0.80    --  107.94 -82.00-140.00   78
  4  ω     95.00 173.00   0.50    0.80    --  107.94  29.00-144.00  156
  5  ω     64.00  91.00   0.50    0.80    --  107.94 -82.00-140.00   54
  6  ω   -120.00 -80.00   0.50    0.20    --  -46.87-125.00 -60.00   80
  7  ω   -117.00 -80.00   0.50    0.20    --  -46.87 -77.00-120.00   74
  8  ω   -105.00 -80.00   0.50    0.20    --  -46.87-125.00 150.00   50
  9  ω   -121.00 -46.00   0.50    0.20    --  -46.87 -37.00 -30.00  150
 10  ω    -99.00 -70.00   0.50    0.20    --  -46.87-125.00   0.00   58
 11  ω    -76.00 -39.00   0.50    0.20    --  -46.87 -77.00-120.00   74
 12  ω     25.00  79.00   0.50    0.20    --   46.87-112.00 -29.00  108
 13  ω   -114.00 -78.00   0.50    0.80    --  -88.50 -61.00 -90.00   72
 14  ω    -78.00 -29.00   0.50    0.80    --  -88.50 112.00  63.00   98
 15  ω    152.00 178.00   0.50    0.80    --  107.94  45.00 -30.00   52
 16  ω    100.00 177.00   0.50    0.80    --  107.94  45.00-120.00  154
 17  ω     98.00 146.00   0.50    0.80    --  107.94  45.00 -30.00   96
 18  ω     76.00 109.00   0.50    0.80    --  107.94 -61.00  60.00   66
 19  ω     40.00  75.00   0.50    0.80    --  107.94 -94.00-150.00   70
 20  ω     37.00 117.00   0.50    0.80    --  107.94-125.00 -60.00  160
 21  ω     57.00 125.00   0.50    0.80    --  107.94 -61.00 -30.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                3627
_reflns_number_total             3703
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 1701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.076
_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)+23.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.66667) H18A(0.33333) H18B(0.33333) Cl2(0.33333) Cl3(0.33333)
 C19(0.33333) H19A(0.33333) H19B(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.45024(5) 0.60772(5) 0.66196(3) 0.04327(18) Uani 1 1 d . . . . .
Cu1 Cu 0.333333 0.666667 0.48478(5) 0.0203(2) Uani 1 3 d S T P . .
H H 0.333333 0.666667 0.570(5) 0.03(3) Uani 1 3 d S T P . .
Cu2 Cu 0.29454(6) 0.55062(6) 0.59690(3) 0.02592(17) Uani 1 1 d . . . . .
P1 P 0.25961(10) 0.42401(10) 0.53341(5) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.3752(3) 0.5622(3) 0.44666(17) 0.0213(8) Uani 1 1 d . . . . .
C1 C 0.4405(4) 0.5966(4) 0.3985(2) 0.0236(10) Uani 1 1 d . . . . .
H1 H 0.459000 0.662988 0.382178 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4813(4) 0.5412(4) 0.3720(2) 0.0274(10) Uani 1 1 d . . . . .
H2 H 0.527552 0.569466 0.338617 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4546(4) 0.4441(4) 0.3942(2) 0.0283(11) Uani 1 1 d . . . . .
H3 H 0.481657 0.404025 0.376613 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3869(4) 0.4063(4) 0.4432(2) 0.0274(10) Uani 1 1 d . . . . .
H4 H 0.366903 0.339587 0.459569 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3486(4) 0.4670(4) 0.4680(2) 0.0223(9) Uani 1 1 d . . . . .
C6 C 0.2684(4) 0.3132(4) 0.5630(2) 0.0295(11) Uani 1 1 d . . . . .
C7 C 0.3594(5) 0.3358(5) 0.5943(3) 0.0371(13) Uani 1 1 d . . . . .
H7 H 0.415131 0.405719 0.597444 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3678(6) 0.2551(6) 0.6208(3) 0.0456(16) Uani 1 1 d . . . . .
H8 H 0.430158 0.270048 0.641377 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2862(7) 0.1534(6) 0.6176(3) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.292160 0.098900 0.636314 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1962(7) 0.1313(5) 0.5870(3) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.140315 0.061311 0.584561 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1868(5) 0.2108(4) 0.5598(3) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.124550 0.195101 0.538916 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1316(4) 0.3638(4) 0.4982(2) 0.0283(11) Uani 1 1 d . . . . .
C13 C 0.1089(5) 0.3114(5) 0.4430(3) 0.0462(15) Uani 1 1 d . . . . .
H13 H 0.162484 0.308445 0.421041 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0086(6) 0.2639(6) 0.4203(3) 0.0569(19) Uani 1 1 d . . . . .
H14 H -0.006711 0.228265 0.382740 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0694(5) 0.2681(6) 0.4521(4) 0.055(2) Uani 1 1 d . . . . .
H15 H -0.138729 0.233462 0.436868 0.066 Uiso 1 1 calc R U . . .
C16 C -0.0474(5) 0.3220(6) 0.5056(3) 0.0497(18) Uani 1 1 d . . . . .
H16 H -0.101084 0.325894 0.526952 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0524(5) 0.3703(5) 0.5281(3) 0.0378(14) Uani 1 1 d . . . . .
H17 H 0.067609 0.408883 0.564621 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5600(2) 0.3343(2) 0.50463(13) 0.0565(7) Uani 0.6667 1 d . . P . .
C18 C 0.666667 0.333333 0.4619(6) 0.085(5) Uani 1 3 d S T P . .
H18A H 0.666071 0.266395 0.465824 0.102 Uiso 0.3333 1 calc R U P . .
H18B H 0.666822 0.350782 0.418737 0.102 Uiso 0.3333 1 calc R U P . .
Cl2 Cl -0.0122(6) -0.0469(5) 0.4588(3) 0.0674(15) Uani 0.3333 1 d . . P A -1
Cl3 Cl 0.0474(7) 0.0250(8) 0.3373(3) 0.093(3) Uani 0.3333 1 d . . P A -1
C19 C 0.074(3) 0.058(2) 0.4135(12) 0.074(8) Uani 0.3333 1 d . . P A -1
H19A H 0.146696 0.075687 0.422614 0.089 Uiso 0.3333 1 calc R U P A -1
H19B H 0.067084 0.119452 0.422431 0.089 Uiso 0.3333 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.4801(10) . ?
Br1 Cu2 2.4823(9) 2_665 ?
Cu1 H 1.88(11) . ?
Cu1 Cu2 2.9073(12) 2_665 ?
Cu1 Cu2 2.9073(12) 3_565 ?
Cu1 Cu2 2.9073(12) . ?
Cu1 N1 2.108(4) 2_665 ?
Cu1 N1 2.108(4) . ?
Cu1 N1 2.108(4) 3_565 ?
Cu2 H 1.63(4) . ?
Cu2 Cu2 2.6227(13) 2_665 ?
Cu2 Cu2 2.6227(12) 3_565 ?
Cu2 P1 2.1874(14) . ?
P1 C5 1.844(5) . ?
P1 C6 1.830(6) . ?
P1 C12 1.817(5) . ?
N1 C1 1.355(6) . ?
N1 C5 1.345(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C6 C7 1.400(8) . ?
C6 C11 1.389(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(9) . ?
C12 C17 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(9) . ?
C17 H17 0.9500 . ?
Cl1 C18 1.846(7) . ?
Cl1 H18A 1.047(11) 3_665 ?
C18 H18A 0.9900 3_665 ?
C18 H18A 0.9900 2_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9901 2_655 ?
C18 H18B 0.9901 3_665 ?
C18 H18B 0.9900 . ?
Cl2 C19 1.75(3) . ?
Cl3 C19 1.75(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Br1 Cu2 63.81(4) . 2_665 ?
Cu2 Cu1 H 31.388(19) . . ?
Cu2 Cu1 H 31.39(2) 2_665 . ?
Cu2 Cu1 H 31.388(19) 3_565 . ?
Cu2 Cu1 Cu2 53.62(3) 3_565 . ?
Cu2 Cu1 Cu2 53.62(3) 2_665 . ?
Cu2 Cu1 Cu2 53.62(3) 3_565 2_665 ?
N1 Cu1 H 113.60(11) 3_565 . ?
N1 Cu1 H 113.60(11) . . ?
N1 Cu1 H 113.60(11) 2_665 . ?
N1 Cu1 Cu2 140.84(11) . 3_565 ?
N1 Cu1 Cu2 107.32(11) 2_665 3_565 ?
N1 Cu1 Cu2 107.32(11) . 2_665 ?
N1 Cu1 Cu2 87.26(11) . . ?
N1 Cu1 Cu2 87.26(11) 3_565 3_565 ?
N1 Cu1 Cu2 87.26(11) 2_665 2_665 ?
N1 Cu1 Cu2 140.84(11) 3_565 2_665 ?
N1 Cu1 Cu2 140.84(11) 2_665 . ?
N1 Cu1 Cu2 107.32(11) 3_565 . ?
N1 Cu1 N1 105.05(12) 3_565 . ?
N1 Cu1 N1 105.04(12) 3_565 2_665 ?
N1 Cu1 N1 105.04(12) 2_665 . ?
Br1 Cu2 Br1 106.41(4) . 3_565 ?
Br1 Cu2 Cu1 114.70(3) 3_565 . ?
Br1 Cu2 Cu1 114.77(3) . . ?
Br1 Cu2 H 94(2) 3_565 . ?
Br1 Cu2 H 94(2) . . ?
Br1 Cu2 Cu2 105.83(3) . 3_565 ?
Br1 Cu2 Cu2 58.05(3) 3_565 3_565 ?
Br1 Cu2 Cu2 58.14(3) . 2_665 ?
Br1 Cu2 Cu2 105.76(3) 3_565 2_665 ?
Cu1 Cu2 H 37(4) . . ?
Cu2 Cu2 Cu1 63.189(15) 3_565 . ?
Cu2 Cu2 Cu1 63.189(15) 2_665 . ?
Cu2 Cu2 H 36.3(19) 2_665 . ?
Cu2 Cu2 H 36.3(19) 3_565 . ?
Cu2 Cu2 Cu2 60.0 3_565 2_665 ?
P1 Cu2 Br1 116.51(5) . . ?
P1 Cu2 Br1 121.72(5) . 3_565 ?
P1 Cu2 Cu1 81.36(4) . . ?
P1 Cu2 H 118(4) . . ?
P1 Cu2 Cu2 129.62(5) . 2_665 ?
P1 Cu2 Cu2 133.38(4) . 3_565 ?
C5 P1 Cu2 112.78(17) . . ?
C6 P1 Cu2 116.48(19) . . ?
C6 P1 C5 103.4(2) . . ?
C12 P1 Cu2 115.94(19) . . ?
C12 P1 C5 102.8(2) . . ?
C12 P1 C6 103.7(3) . . ?
C1 N1 Cu1 117.1(3) . . ?
C5 N1 Cu1 126.1(3) . . ?
C5 N1 C1 116.7(4) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 P1 114.9(3) . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 P1 122.6(4) . . ?
C7 C6 P1 117.0(4) . . ?
C11 C6 P1 123.2(5) . . ?
C11 C6 C7 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(7) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.1(7) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 P1 123.4(4) . . ?
C17 C12 P1 118.1(4) . . ?
C17 C12 C13 118.5(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 Cl1 H18A 24.31(10) . 3_665 ?
Cl1 C18 Cl1 96.1(5) 3_665 . ?
Cl1 C18 H18A 112.53(16) 3_665 3_665 ?
Cl1 C18 H18A 112.53(16) . 2_655 ?
Cl1 C18 H18A 112.5 3_665 . ?
Cl1 C18 H18A 25.8(4) . 3_665 ?
Cl1 C18 H18A 112.5 . . ?
Cl1 C18 H18A 25.8(4) 3_665 2_655 ?
Cl1 C18 H18B 112.5 . . ?
Cl1 C18 H18B 112.5 3_665 . ?
Cl1 C18 H18B 112.5(4) 3_665 3_665 ?
Cl1 C18 H18B 135.9(4) . 3_665 ?
Cl1 C18 H18B 135.9(4) 3_665 2_655 ?
Cl1 C18 H18B 112.5(4) . 2_655 ?
H18A C18 H18A 119.2 2_655 3_665 ?
H18A C18 H18A 119.2 . 3_665 ?
H18A C18 H18A 119.2 . 2_655 ?
H18A C18 H18B 87.4 . 2_655 ?
H18A C18 H18B 110.1 3_665 3_665 ?
H18A C18 H18B 110.1 2_655 2_655 ?
H18A C18 H18B 87.4 2_655 3_665 ?
H18A C18 H18B 87.4 3_665 2_655 ?
H18A C18 H18B 110.1 . . ?
H18A C18 H18B 87.4 . 3_665 ?
H18B C18 H18A 87.4 . 2_655 ?
H18B C18 H18A 87.4 . 3_665 ?
H18B C18 H18B 26.0 . 2_655 ?
H18B C18 H18B 26.0 . 3_665 ?
H18B C18 H18B 26.0 2_655 3_665 ?
Cl2 C19 Cl3 110.2(17) . . ?
Cl2 C19 H19A 109.6 . . ?
Cl2 C19 H19B 109.6 . . ?
Cl3 C19 H19A 109.6 . . ?
Cl3 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?

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 N1 C1 C2 174.5(4) . . . . ?
Cu1 N1 C5 P1 4.6(5) . . . . ?
Cu1 N1 C5 C4 -174.3(4) . . . . ?
Cu2 P1 C5 N1 -38.4(4) . . . . ?
Cu2 P1 C5 C4 140.5(4) . . . . ?
Cu2 P1 C6 C7 -50.0(5) . . . . ?
Cu2 P1 C6 C11 124.8(4) . . . . ?
Cu2 P1 C12 C13 156.0(5) . . . . ?
Cu2 P1 C12 C17 -24.1(5) . . . . ?
P1 C6 C7 C8 176.2(4) . . . . ?
P1 C6 C11 C10 -175.3(5) . . . . ?
P1 C12 C13 C14 177.3(6) . . . . ?
P1 C12 C17 C16 -176.6(5) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
C1 N1 C5 P1 -179.9(3) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 P1 -179.3(4) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C5 P1 C6 C7 74.3(5) . . . . ?
C5 P1 C6 C11 -110.9(5) . . . . ?
C5 P1 C12 C13 32.5(5) . . . . ?
C5 P1 C12 C17 -147.6(4) . . . . ?
C5 N1 C1 C2 -1.4(7) . . . . ?
C6 P1 C5 N1 -165.1(4) . . . . ?
C6 P1 C5 C4 13.9(5) . . . . ?
C6 P1 C12 C13 -74.9(5) . . . . ?
C6 P1 C12 C17 104.9(4) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C7 C6 C11 C10 -0.7(9) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C6 0.2(10) . . . . ?
C11 C6 C7 C8 1.2(8) . . . . ?
C12 P1 C5 N1 87.2(4) . . . . ?
C12 P1 C5 C4 -93.9(5) . . . . ?
C12 P1 C6 C7 -178.7(4) . . . . ?
C12 P1 C6 C11 -3.9(5) . . . . ?
C12 C13 C14 C15 0.0(11) . . . . ?
C13 C12 C17 C16 3.3(9) . . . . ?
C13 C14 C15 C16 1.9(11) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C15 C16 C17 C12 -1.4(10) . . . . ?
C17 C12 C13 C14 -2.6(9) . . . . ?

_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
;
####################################################################### 
# 
# 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_3b-lamuda-ch2br2
_database_code_depnum_ccdc_archive 'CCDC 2039349'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Br3 Cu4 N3 P3, 0.667(C3 H6 Br6)'
_chemical_formula_sum            'C53 H47 Br7 Cu4 N3 P3'
_chemical_formula_weight         1632.37
_chemical_absolute_configuration ?
_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'
Br Br -0.2901 2.4595 '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'
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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.9436(8)
_cell_length_b                   14.9436(8)
_cell_length_c                   22.1101(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4275.9(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5347
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.2128
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    6.500
_exptl_absorpt_correction_T_max  0.813375
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12357
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.732
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      203.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                3706
_reflns_number_total             4511
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      0.964
_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)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C18-Br2 = C18-Br3 = C19-Br4 = C19-Br5
 1.89 with sigma of 0.01
 Br2-Br3 = Br4-Br5
 3.14 with sigma of 0.02
 C6-C7 = C7-C8 = C8-C9 = C9-C10 = C10-C11 = C11-C6
 1.39 with sigma of 0.01
 C12-C13 = C13-C14 = C14-C15 = C15-C16 = C16-C17 = C17-C12
 1.39 with sigma of 0.01
 C12'-C13' = C13'-C14' = C14'-C15' = C15'-C16' = C16'-C17' = C17'-C12'
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12', C13', C14', C15', C16', C17'}
5. Others
 Sof(C12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=Sof(H15')=
 Sof(C16')=Sof(H16')=Sof(C17')=Sof(H17')=1-FVAR(1)
 Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=FVAR(1)
 Fixed Sof: H18A(0.33333) H18B(0.33333) Br2(0.33333) Br3(0.33333) C19(0.33333)
 H19A(0.33333) H19B(0.33333) Br4(0.33333) Br5(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C13'(H13'), C14'(H14'),
 C15'(H15'), C16'(H16'), C17'(H17')
;
_atom_sites_solution_hydrogens   mixed
_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 1.000000 1.000000 0.60264(4) 0.0372(2) Uani 1 3 d S T P . .
Cu2 Cu 0.88549(5) 0.96163(5) 0.49149(3) 0.04161(16) Uani 1 1 d . . . . .
H H 1.000000 1.000000 0.529(5) 0.07(2) Uani 1 3 d S TU P . .
Br1 Br 0.94179(4) 1.11584(5) 0.42643(2) 0.05497(17) Uani 1 1 d . . . . .
P1 P 0.76023(10) 0.92673(10) 0.55483(5) 0.0369(3) Uani 1 1 d . U . . .
N1 N 0.8958(3) 1.0399(3) 0.64178(16) 0.0349(8) Uani 1 1 d . U . . .
C1 C 0.8034(4) 1.0145(4) 0.6200(2) 0.0364(10) Uani 1 1 d . U . . .
C2 C 0.7438(4) 1.0520(4) 0.6443(2) 0.0478(12) Uani 1 1 d . U . . .
H2 H 0.678736 1.032691 0.627759 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7805(5) 1.1184(4) 0.6936(2) 0.0508(13) Uani 1 1 d . U . . .
H3 H 0.741169 1.145003 0.710931 0.061 Uiso 1 1 calc R U . . .
C4 C 0.8748(4) 1.1437(4) 0.7158(2) 0.0482(12) Uani 1 1 d . U . . .
H4 H 0.902409 1.188515 0.749030 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9292(4) 1.1032(4) 0.6891(2) 0.0432(12) Uani 1 1 d . U . . .
H5 H 0.994248 1.121245 0.705284 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7027(4) 0.8014(4) 0.5906(2) 0.0437(12) Uani 1 1 d D U . . .
C7 C 0.6530(5) 0.7807(5) 0.6459(2) 0.0596(15) Uani 1 1 d D U . . .
H7 H 0.650444 0.833475 0.667552 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6076(5) 0.6825(5) 0.6688(3) 0.0768(19) Uani 1 1 d D U . . .
H8 H 0.576024 0.668912 0.707094 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6075(5) 0.6044(5) 0.6373(3) 0.075(2) Uani 1 1 d D U . . .
H9 H 0.574180 0.537028 0.653170 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6558(6) 0.6237(5) 0.5825(3) 0.0730(18) Uani 1 1 d D U . . .
H10 H 0.655574 0.569866 0.560459 0.088 Uiso 1 1 calc R U . . .
C11 C 0.7046(5) 0.7224(4) 0.5599(3) 0.0562(14) Uani 1 1 d D U . . .
H11 H 0.739891 0.736259 0.522832 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6435(14) 0.9292(16) 0.5259(13) 0.039(3) Uani 0.57(3) 1 d D U P A 1
C13 C 0.5464(14) 0.8449(15) 0.5291(10) 0.051(3) Uani 0.57(3) 1 d D U P A 1
H13 H 0.535453 0.784474 0.548828 0.062 Uiso 0.57(3) 1 calc R U P A 1
C14 C 0.4641(14) 0.8492(17) 0.5030(9) 0.060(3) Uani 0.57(3) 1 d D U P A 1
H14 H 0.396957 0.792008 0.505773 0.072 Uiso 0.57(3) 1 calc R U P A 1
C15 C 0.4802(15) 0.9362(16) 0.4733(8) 0.053(3) Uani 0.57(3) 1 d D U P A 1
H15 H 0.423950 0.939063 0.456334 0.064 Uiso 0.57(3) 1 calc R U P A 1
C16 C 0.5772(16) 1.0187(16) 0.4682(8) 0.051(3) Uani 0.57(3) 1 d D U P A 1
H16 H 0.587947 1.078786 0.448158 0.061 Uiso 0.57(3) 1 calc R U P A 1
C17 C 0.6601(14) 1.0143(15) 0.4924(10) 0.043(3) Uani 0.57(3) 1 d D U P A 1
H17 H 0.727691 1.069039 0.486142 0.052 Uiso 0.57(3) 1 calc R U P A 1
C12' C 0.661(2) 0.942(2) 0.526(2) 0.051(4) Uani 0.43(3) 1 d D U P A 2
C13' C 0.558(2) 0.872(2) 0.5323(15) 0.054(4) Uani 0.43(3) 1 d D U P A 2
H13' H 0.537702 0.812572 0.556281 0.064 Uiso 0.43(3) 1 calc R U P A 2
C14' C 0.4817(19) 0.885(2) 0.5042(12) 0.063(4) Uani 0.43(3) 1 d D U P A 2
H14' H 0.411687 0.834392 0.508394 0.075 Uiso 0.43(3) 1 calc R U P A 2
C15' C 0.509(2) 0.972(2) 0.4705(11) 0.054(4) Uani 0.43(3) 1 d D U P A 2
H15' H 0.459259 0.980297 0.449911 0.065 Uiso 0.43(3) 1 calc R U P A 2
C16' C 0.611(2) 1.045(2) 0.4674(12) 0.054(4) Uani 0.43(3) 1 d D U P A 2
H16' H 0.630743 1.106329 0.445619 0.065 Uiso 0.43(3) 1 calc R U P A 2
C17' C 0.6870(19) 1.033(2) 0.4952(16) 0.048(4) Uani 0.43(3) 1 d D U P A 2
H17' H 0.756403 1.085748 0.493244 0.057 Uiso 0.43(3) 1 calc R U P A 2
C18 C 1.000000 1.000000 0.2922(6) 0.110(4) Uani 1 3 d DS TU P . .
H18A H 1.064735 1.066378 0.292897 0.133 Uiso 0.3333 1 calc R U P . .
H18B H 0.977216 0.979095 0.333988 0.133 Uiso 0.3333 1 calc R U P . .
Br2 Br 0.8921(5) 1.0128(4) 0.2457(3) 0.0690(13) Uani 0.3333 1 d D . P . .
Br3 Br 1.0194(5) 0.9010(5) 0.2538(4) 0.099(2) Uani 0.3333 1 d D U P . .
C19 C 0.2661(12) 0.664(3) 0.6936(6) 0.152(6) Uani 0.3333 1 d D U P . .
H19A H 0.228103 0.588286 0.694928 0.182 Uiso 0.3333 1 calc R U P . .
H19B H 0.217786 0.689979 0.690045 0.182 Uiso 0.3333 1 calc R U P . .
Br4 Br 0.3680(3) 0.7162(3) 0.63321(18) 0.1268(13) Uani 0.3333 1 d D U P . .
Br5 Br 0.3602(4) 0.7246(4) 0.76131(14) 0.1452(18) Uani 0.3333 1 d D U P . .


_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 Cu2 2.8836(10) 2_765 ?
Cu1 Cu2 2.8836(10) 3_675 ?
Cu1 Cu2 2.8837(10) . ?
Cu1 H 1.64(11) . ?
Cu1 N1 2.110(4) 3_675 ?
Cu1 N1 2.110(4) . ?
Cu1 N1 2.110(4) 2_765 ?
Cu2 Cu2 2.6128(10) 2_765 ?
Cu2 Cu2 2.6128(10) 3_675 ?
Cu2 H 1.72(5) . ?
Cu2 Br1 2.4797(8) . ?
Cu2 Br1 2.4779(8) 2_765 ?
Cu2 P1 2.1821(14) . ?
P1 C1 1.835(5) . ?
P1 C6 1.806(5) . ?
P1 C12 1.876(17) . ?
P1 C12' 1.73(3) . ?
N1 C1 1.327(6) . ?
N1 C5 1.330(6) . ?
C1 C2 1.376(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.388(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.356(8) . ?
C4 H4 0.9400 . ?
C4 C5 1.365(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.382(7) . ?
C6 C11 1.374(7) . ?
C7 H7 0.9400 . ?
C7 C8 1.369(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.360(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.364(9) . ?
C10 H10 0.9400 . ?
C10 C11 1.372(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.367(10) . ?
C12 C17 1.382(10) . ?
C13 H13 0.9400 . ?
C13 C14 1.390(10) . ?
C14 H14 0.9400 . ?
C14 C15 1.366(11) . ?
C15 H15 0.9400 . ?
C15 C16 1.359(10) . ?
C16 H16 0.9400 . ?
C16 C17 1.381(10) . ?
C17 H17 0.9400 . ?
C12' C13' 1.377(12) . ?
C12' C17' 1.384(11) . ?
C13' H13' 0.9400 . ?
C13' C14' 1.393(11) . ?
C14' H14' 0.9400 . ?
C14' C15' 1.368(12) . ?
C15' H15' 0.9400 . ?
C15' C16' 1.365(11) . ?
C16' H16' 0.9400 . ?
C16' C17' 1.379(11) . ?
C17' H17' 0.9400 . ?
C18 H18A 0.9800 3_675 ?
C18 H18A 0.9800 . ?
C18 H18A 0.9800 2_765 ?
C18 H18B 0.9800 2_765 ?
C18 H18B 0.9800 . ?
C18 H18B 0.9800 3_675 ?
C18 Br2 2.000(8) . ?
C18 Br3 1.851(8) . ?
Br2 Br3 0.460(9) 3_675 ?
Br2 Br3 2.684(7) 2_765 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 Br4 1.877(14) . ?
C19 Br5 1.940(14) . ?
Br4 Br4 1.141(6) 2_665 ?
Br4 Br4 1.141(6) 3_565 ?
Br5 Br5 1.299(8) 2_665 ?
Br5 Br5 1.299(8) 3_565 ?

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
Cu2 Cu1 Cu2 53.88(3) 2_765 . ?
Cu2 Cu1 Cu2 53.88(3) 3_675 . ?
Cu2 Cu1 Cu2 53.88(3) 2_765 3_675 ?
Cu2 Cu1 H 31.542(19) 3_675 . ?
Cu2 Cu1 H 31.542(16) 2_765 . ?
Cu2 Cu1 H 31.54(2) . . ?
N1 Cu1 Cu2 108.05(10) . 3_675 ?
N1 Cu1 Cu2 141.36(11) . 2_765 ?
N1 Cu1 Cu2 87.57(10) 3_675 3_675 ?
N1 Cu1 Cu2 87.57(10) . . ?
N1 Cu1 Cu2 108.05(10) 3_675 2_765 ?
N1 Cu1 Cu2 87.57(10) 2_765 2_765 ?
N1 Cu1 Cu2 141.36(11) 2_765 3_675 ?
N1 Cu1 Cu2 108.05(11) 2_765 . ?
N1 Cu1 Cu2 141.36(11) 3_675 . ?
N1 Cu1 H 114.21(11) 3_675 . ?
N1 Cu1 H 114.21(10) . . ?
N1 Cu1 H 114.21(10) 2_765 . ?
N1 Cu1 N1 104.34(12) 3_675 2_765 ?
N1 Cu1 N1 104.35(12) . 3_675 ?
N1 Cu1 N1 104.35(12) . 2_765 ?
Cu1 Cu2 H 30(3) . . ?
Cu2 Cu2 Cu1 63.060(13) 2_765 . ?
Cu2 Cu2 Cu1 63.060(13) 3_675 . ?
Cu2 Cu2 Cu2 60.000(3) 3_675 2_765 ?
Cu2 Cu2 H 40(2) 2_765 . ?
Cu2 Cu2 H 40(2) 3_675 . ?
Br1 Cu2 Cu1 114.75(3) 2_765 . ?
Br1 Cu2 Cu1 114.69(3) . . ?
Br1 Cu2 Cu2 58.23(3) 2_765 2_765 ?
Br1 Cu2 Cu2 105.89(2) . 2_765 ?
Br1 Cu2 Cu2 58.16(3) . 3_675 ?
Br1 Cu2 Cu2 105.94(2) 2_765 3_675 ?
Br1 Cu2 H 99(2) . . ?
Br1 Cu2 H 98.6(19) 2_765 . ?
Br1 Cu2 Br1 106.49(4) 2_765 . ?
P1 Cu2 Cu1 81.57(4) . . ?
P1 Cu2 Cu2 133.36(4) . 2_765 ?
P1 Cu2 Cu2 129.72(4) . 3_675 ?
P1 Cu2 H 111(3) . . ?
P1 Cu2 Br1 116.51(5) . . ?
P1 Cu2 Br1 121.47(5) . 2_765 ?
Cu2 Br1 Cu2 63.61(3) 3_675 . ?
C1 P1 Cu2 112.35(16) . . ?
C1 P1 C12 104.6(9) . . ?
C6 P1 Cu2 115.84(18) . . ?
C6 P1 C1 102.3(2) . . ?
C6 P1 C12 101.8(6) . . ?
C12 P1 Cu2 118.1(9) . . ?
C12' P1 Cu2 114.9(13) . . ?
C12' P1 C1 102.1(15) . . ?
C12' P1 C6 107.8(9) . . ?
C1 N1 Cu1 125.5(3) . . ?
C1 N1 C5 117.0(4) . . ?
C5 N1 Cu1 117.2(3) . . ?
N1 C1 P1 115.6(3) . . ?
N1 C1 C2 122.3(4) . . ?
C2 C1 P1 122.1(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(5) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 124.1(5) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 P1 122.9(4) . . ?
C11 C6 P1 118.0(4) . . ?
C11 C6 C7 118.9(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 P1 122.2(11) . . ?
C13 C12 C17 119.7(11) . . ?
C17 C12 P1 117.4(10) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(12) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(11) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(11) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(10) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0(10) . . ?
C16 C17 H17 120.0 . . ?
C13' C12' P1 124.6(18) . . ?
C13' C12' C17' 117.2(17) . . ?
C17' C12' P1 118.2(16) . . ?
C12' C13' H13' 119.0 . . ?
C12' C13' C14' 121.9(17) . . ?
C14' C13' H13' 119.0 . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' C13' 119.8(15) . . ?
C15' C14' H14' 120.1 . . ?
C14' C15' H15' 120.7 . . ?
C16' C15' C14' 118.6(15) . . ?
C16' C15' H15' 120.7 . . ?
C15' C16' H16' 119.1 . . ?
C15' C16' C17' 121.9(15) . . ?
C17' C16' H16' 119.1 . . ?
C12' C17' H17' 119.8 . . ?
C16' C17' C12' 120.4(15) . . ?
C16' C17' H17' 119.8 . . ?
H18A C18 H18A 120.0 2_765 3_675 ?
H18A C18 H18A 120.0 . 2_765 ?
H18A C18 H18A 120.0 . 3_675 ?
H18A C18 H18B 81.2 . 2_765 ?
H18A C18 H18B 81.2 2_765 3_675 ?
H18A C18 H18B 78.0 . 3_675 ?
H18A C18 H18B 108.5 2_765 2_765 ?
H18A C18 H18B 108.5 3_675 3_675 ?
H18A C18 H18B 108.5 . . ?
H18A C18 H18B 78.0 3_675 2_765 ?
H18B C18 H18A 81.2 . 3_675 ?
H18B C18 H18A 78.0 . 2_765 ?
H18B C18 H18B 33.6 . 3_675 ?
H18B C18 H18B 33.6 2_765 3_675 ?
H18B C18 H18B 33.6 . 2_765 ?
Br2 C18 H18A 32.4(3) . 2_765 ?
Br2 C18 H18A 121.42(19) . 3_675 ?
Br2 C18 H18A 110.3 . . ?
Br2 C18 H18B 110.3 . . ?
Br2 C18 H18B 140.4(4) . 2_765 ?
Br2 C18 H18B 109.6(3) . 3_675 ?
Br3 C18 H18A 110.3 . . ?
Br3 C18 H18A 123.2(2) . 2_765 ?
Br3 C18 H18A 29.1(4) . 3_675 ?
Br3 C18 H18B 103.3(4) . 2_765 ?
Br3 C18 H18B 136.2(4) . 3_675 ?
Br3 C18 H18B 110.3 . . ?
Br3 C18 Br2 107.2(5) . . ?
C18 Br2 H18A 24.14(12) . 2_765 ?
C18 Br2 Br3 43.6(3) . 2_765 ?
Br3 Br2 C18 64.7(15) 3_675 . ?
Br3 Br2 H18A 56.8(16) 3_675 2_765 ?
Br3 Br2 H18A 62.2(4) 2_765 2_765 ?
Br3 Br2 Br3 106.2(16) 3_675 2_765 ?
C18 Br3 H18A 25.6(2) . 3_675 ?
C18 Br3 Br2 48.1(3) . 3_675 ?
Br2 Br3 C18 102.4(16) 2_765 . ?
Br2 Br3 H18A 102.7(18) 2_765 3_675 ?
Br2 Br3 H18A 69.2(4) 3_675 3_675 ?
Br2 Br3 Br2 125.1(18) 2_765 3_675 ?
H19A C19 H19B 110.0 . . ?
Br4 C19 H19A 112.5 . . ?
Br4 C19 H19B 112.5 . . ?
Br4 C19 Br5 96.2(7) . . ?
Br5 C19 H19A 112.5 . . ?
Br5 C19 H19B 112.5 . . ?
C19 Br4 C19 51.6(11) . 2_665 ?
C19 Br4 C19 60.8(18) 3_565 . ?
C19 Br4 C19 56.3(12) 3_565 2_665 ?
Br4 Br4 C19 47.6(6) 2_665 . ?
Br4 Br4 C19 105.9(14) 2_665 3_565 ?
Br4 Br4 C19 41.3(7) 3_565 2_665 ?
Br4 Br4 C19 80.3(14) 3_565 . ?
Br4 Br4 C19 66.0(11) 2_665 2_665 ?
Br4 Br4 C19 95.2(8) 3_565 3_565 ?
Br4 Br4 Br4 60.000(3) 2_665 3_565 ?
C19 Br5 C19 47.3(10) . 2_665 ?
C19 Br5 C19 49.2(10) 3_565 2_665 ?
C19 Br5 C19 56.9(16) 3_565 . ?
Br5 Br5 C19 59.3(10) 2_665 2_665 ?
Br5 Br5 C19 84.1(9) 3_565 3_565 ?
Br5 Br5 C19 43.4(4) 3_565 2_665 ?
Br5 Br5 C19 54.1(9) 2_665 . ?
Br5 Br5 C19 85.5(14) 3_565 . ?
Br5 Br5 C19 102.2(9) 2_665 3_565 ?
Br5 Br5 Br5 60.000(4) 2_665 3_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 Br1 0.94 2.85 3.762(6) 165.1 2_765 yes
C13 H13 Br4 0.94 2.87 3.31(2) 110.2 . yes
C13' H13' Br4 0.94 2.78 3.44(3) 127.5 . yes
C18 H18A Br2 0.98 1.29 2.000(8) 123.4 3_675 yes
C18 H18A Br3 0.98 1.10 1.851(9) 125.2 2_765 yes
C18 H18B Br1 0.98 2.86 3.750(10) 151.9 2_765 yes

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 N1 C1 P1 6.5(5) . . . . ?
Cu1 N1 C1 C2 -173.2(4) . . . . ?
Cu1 N1 C5 C4 173.6(4) . . . . ?
Cu2 P1 C1 N1 -39.2(4) . . . . ?
Cu2 P1 C1 C2 140.4(4) . . . . ?
Cu2 P1 C6 C7 155.0(4) . . . . ?
Cu2 P1 C6 C11 -28.1(5) . . . . ?
Cu2 P1 C12 C13 121.6(18) . . . . ?
Cu2 P1 C12 C17 -49(2) . . . . ?
Cu2 P1 C12' C13' 133(3) . . . . ?
Cu2 P1 C12' C17' -48(3) . . . . ?
P1 C1 C2 C3 -179.8(4) . . . . ?
P1 C6 C7 C8 177.3(5) . . . . ?
P1 C6 C11 C10 -175.2(5) . . . . ?
P1 C12 C13 C14 -175.4(18) . . . . ?
P1 C12 C17 C16 177.8(17) . . . . ?
P1 C12' C13' C14' -175(3) . . . . ?
P1 C12' C17' C16' 175(3) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
C1 P1 C6 C7 32.4(5) . . . . ?
C1 P1 C6 C11 -150.6(4) . . . . ?
C1 P1 C12 C13 -113(2) . . . . ?
C1 P1 C12 C17 77.2(19) . . . . ?
C1 P1 C12' C13' -105(3) . . . . ?
C1 P1 C12' C17' 74(3) . . . . ?
C1 N1 C5 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 N1 0.4(9) . . . . ?
C5 N1 C1 P1 -179.8(4) . . . . ?
C5 N1 C1 C2 0.5(7) . . . . ?
C6 P1 C1 N1 85.6(4) . . . . ?
C6 P1 C1 C2 -94.7(5) . . . . ?
C6 P1 C12 C13 -7(2) . . . . ?
C6 P1 C12 C17 -176.6(16) . . . . ?
C6 P1 C12' C13' 2(4) . . . . ?
C6 P1 C12' C17' -179(2) . . . . ?
C6 C7 C8 C9 -2.3(10) . . . . ?
C7 C6 C11 C10 1.8(9) . . . . ?
C7 C8 C9 C10 1.9(10) . . . . ?
C8 C9 C10 C11 0.3(10) . . . . ?
C9 C10 C11 C6 -2.2(10) . . . . ?
C11 C6 C7 C8 0.4(9) . . . . ?
C12 P1 C1 N1 -168.6(7) . . . . ?
C12 P1 C1 C2 11.1(8) . . . . ?
C12 P1 C6 C7 -75.5(11) . . . . ?
C12 P1 C6 C11 101.4(11) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C12 C17 C16 7(3) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C12 -5(2) . . . . ?
C17 C12 C13 C14 -6(3) . . . . ?
C12' P1 C1 N1 -162.9(11) . . . . ?
C12' P1 C1 C2 16.8(11) . . . . ?
C12' P1 C6 C7 -74.7(17) . . . . ?
C12' P1 C6 C11 102.2(17) . . . . ?
C12' C13' C14' C15' -2(4) . . . . ?
C13' C12' C17' C16' -6(4) . . . . ?
C13' C14' C15' C16' -3(3) . . . . ?
C14' C15' C16' C17' 3(3) . . . . ?
C15' C16' C17' C12' 2(4) . . . . ?
C17' C12' C13' C14' 6(5) . . . . ?
Br2 C18 Br3 Br2 -31(2) . . . 2_765 ?
Br2 C18 Br3 Br2 95.7(6) . . . 3_675 ?
Br5 C19 Br4 C19 72.2(4) . . . 2_665 ?
Br5 C19 Br4 C19 3.9(7) . . . 3_565 ?
Br5 C19 Br4 Br4 105.4(16) . . . 3_565 ?
Br5 C19 Br4 Br4 163(3) . . . 2_665 ?

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

data_3b-delta-ch2br2
_database_code_depnum_ccdc_archive 'CCDC 2039347'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Br3 Cu4 N3 P3, 0.667(C3 H6 Br6)'
_chemical_formula_sum            'C53 H47 Br7 Cu4 N3 P3'
_chemical_formula_weight         1632.37
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.9752(2)
_cell_length_b                   14.9752(2)
_cell_length_c                   22.1086(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4293.75(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    24572
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9400
_cell_measurement_theta_min      3.9320
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.484
_exptl_absorpt_coefficient_mu    8.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34208
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.700
_diffrn_reflns_theta_max         78.290
_diffrn_reflns_theta_min         3.952
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  62.00   0.50    1.52    --   46.75 -37.00 -90.00  178
  2  ω     31.00  96.00   0.50    1.52    --   46.75-125.00-120.00  130
  3  ω     38.00 117.00   0.50    6.20    --  110.00-125.00-180.00  158
  4  ω     38.00 109.00   0.50    6.20    --  110.00 -94.00 -90.00  142
  5  ω     35.00 128.00   0.50    6.20    --  110.00 -15.00-180.00  186
  6  ω     96.00 178.00   0.50    6.20    --  110.00  45.00 -60.00  164
  7  ω     96.00 178.00   0.50    6.20    --  110.00  30.00   0.00  164
  8  ω     93.00 178.00   0.50    6.20    --  110.00  61.00  90.00  170
  9  ω     87.00 178.00   0.50    6.20    --  110.00  76.00  65.54  182
 10  ω     38.00 125.00   0.50    6.20    --  110.00 -45.00  90.00  174
 11  ω     38.00 117.00   0.50    6.20    --  110.00-125.00  90.00  158
 12  ω     38.00 109.00   0.50    6.20    --  110.00 -94.00 -30.00  142
 13  ω     38.00 117.00   0.50    6.20    --  110.00-125.00 -90.00  158
 14  ω     38.00 117.00   0.50    6.20    --  110.00-125.00-120.00  158
 15  ω     38.00 134.00   0.50    6.20    --  110.00 -77.00  30.00  192
 16  ω     38.00 134.00   0.50    6.20    --  110.00 -77.00-150.00  192
 17  ω     37.00 178.00   0.50    6.20    --  110.00   0.00 -90.00  282
 18  ω     38.00 109.00   0.50    6.20    --  110.00 -94.00  30.00  142
 19  ω     38.00 128.00   0.50    6.20    --  110.00 -61.00 -90.00  180
 20  ω     35.00 128.00   0.50    6.20    --  110.00 -15.00 -90.00  186
 21  ω     38.00 128.00   0.50    6.20    --  110.00 -61.00  90.00  180
 22  ω     -4.00  81.00   0.50    1.52    --   46.75 -99.00-120.00  170
 23  ω     -4.00  81.00   0.50    1.52    --   46.75 -99.00 -90.00  170
 24  ω    -62.00  29.00   0.50    1.52    --  -46.75  19.00 120.00  182
 25  ω   -103.00 -16.00   0.50    6.20    --  -88.50  45.00 150.00  174
 26  ω   -119.00 -23.00   0.50    1.52    --  -46.75 -77.00 -60.00  192
 27  ω   -119.00 -70.00   0.50    1.52    --  -46.75-125.00   0.00   98
 28  ω   -119.00 -70.00   0.50    1.52    --  -46.75-125.00-120.00   98
 29  ω   -119.00 -70.00   0.50    1.52    --  -46.75-125.00 -90.00   98
 30  ω   -119.00 -30.00   0.50    1.52    --  -46.75 -57.00-150.00  178
 31  ω   -119.00 -70.00   0.50    1.52    --  -46.75-125.00  30.00   98
 32  ω   -119.00 -23.00   0.50    1.52    --  -46.75 -77.00  30.00  192
 33  ω   -119.00 -30.00   0.50    1.52    --  -46.75 -57.00 -60.00  178
 34  ω   -119.00 -30.00   0.50    1.52    --  -46.75 -57.00  60.00  178
 35  ω   -119.00 -23.00   0.50    1.52    --  -46.75 -77.00 150.00  192
 36  ω   -160.00 -69.00   0.50    6.20    --  -88.50 -83.00-133.50  182
 37  ω   -160.00 -62.00   0.50    6.20    --  -88.50 -82.00  -3.01  196
 38  ω   -160.00 -65.00   0.50    6.20    --  -88.50 -77.00 120.00  190
 39  ω   -160.00 -66.00   0.50    6.20    --  -88.50 -74.00 178.84  188
 40  ω   -160.00 -65.00   0.50    6.20    --  -88.50 -77.00  60.00  190
 41  ω   -160.00 -65.00   0.50    6.20    --  -88.50 -76.00-100.13  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3944
_reflns_number_total             4056
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.047
_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)+(0.0412P)²+16.4584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0851
_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
Uanis(C18) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Br2(0.33333) H19A(0.33333) H19B(0.33333) Br3(0.33333) Br4(0.33333)
 Br5(0.33333) C18(0.33333) H4A(0.33333) H4B(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39182(6) 0.55115(6) 0.66805(3) 0.0574(2) Uani 1 1 d . . . . .
Cu1 Cu 0.333333 0.666667 0.49039(6) 0.0331(3) Uani 1 3 d S T P . .
H H 0.333333 0.666667 0.564(12) 0.15(9) Uani 1 3 d S T P . .
Cu2 Cu 0.44823(7) 0.70516(7) 0.60268(4) 0.0401(2) Uani 1 1 d . . . . .
P1 P 0.57335(11) 0.74009(12) 0.53879(6) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.4367(4) 0.6253(3) 0.45189(19) 0.0328(9) Uani 1 1 d . . . . .
C1 C 0.5308(4) 0.6524(4) 0.4731(2) 0.0349(11) Uani 1 1 d . . . . .
C2 C 0.5906(5) 0.6146(5) 0.4482(3) 0.0428(13) Uani 1 1 d . . . . .
H2 H 0.655260 0.634150 0.464252 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5538(5) 0.5476(5) 0.3994(3) 0.0442(13) Uani 1 1 d . . . . .
H3 H 0.592692 0.521381 0.382328 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4583(5) 0.5212(5) 0.3770(3) 0.0409(12) Uani 1 1 d . . . . .
H4 H 0.431253 0.476716 0.344159 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4031(5) 0.5615(4) 0.4037(2) 0.0365(12) Uani 1 1 d . . . . .
H5 H 0.338914 0.543693 0.387591 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6322(5) 0.8666(5) 0.5038(3) 0.0413(13) Uani 1 1 d . . . . .
C7 C 0.6286(6) 0.9454(6) 0.5343(3) 0.0544(17) Uani 1 1 d . . . . .
H7 H 0.593268 0.931426 0.570773 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6761(8) 1.0435(7) 0.5116(4) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.673641 1.095736 0.532853 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7273(7) 1.0646(6) 0.4576(4) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.761309 1.131927 0.443049 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7293(7) 0.9868(7) 0.4240(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.761933 1.001144 0.386605 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6821(6) 0.8884(6) 0.4473(4) 0.0586(17) Uani 1 1 d . . . . .
H11 H 0.683165 0.835792 0.425512 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6839(5) 0.7320(5) 0.5681(3) 0.0458(14) Uani 1 1 d . . . . .
C13 C 0.6633(7) 0.6448(6) 0.6004(3) 0.0552(17) Uani 1 1 d . . . . .
H13 H 0.595690 0.591317 0.604878 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7435(8) 0.6374(8) 0.6262(4) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.729386 0.577771 0.647085 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8435(8) 0.7166(9) 0.6216(4) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.896688 0.710859 0.639409 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8647(6) 0.8048(9) 0.5902(4) 0.073(3) Uani 1 1 d . . . . .
H16 H 0.932118 0.859164 0.587115 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7843(5) 0.8119(7) 0.5631(3) 0.0576(18) Uani 1 1 d . . . . .
H17 H 0.798522 0.870806 0.541439 0.069 Uiso 1 1 calc R U . . .
Br2 Br 0.6477(4) 0.4307(4) 0.5065(3) 0.0625(13) Uani 0.3333 1 d . . P . .
C19 C 0.666667 0.333333 0.4662(7) 0.097(6) Uani 1 3 d S T P . .
H19A H 0.651419 0.330846 0.423366 0.116 Uiso 0.3333 1 calc R U P . .
H19B H 0.735843 0.344614 0.471573 0.116 Uiso 0.3333 1 calc R U P . .
Br3 Br 0.6775(4) 0.4583(4) 0.5159(3) 0.0511(10) Uani 0.3333 1 d . . P . .
Br4 Br 0.9645(3) 0.9550(4) 0.46061(19) 0.0995(13) Uani 0.3333 1 d . . P . .
Br5 Br 0.9674(4) 0.9320(4) 0.33306(15) 0.1097(13) Uani 0.3333 1 d . . P . .
C18 C 0.9362(18) 0.9107(16) 0.4188(8) 0.057(5) Uani 0.3333 1 d . U P . .
H4A H 0.874798 0.914553 0.427580 0.068 Uiso 0.3333 1 calc R U P . .
H4B H 0.923680 0.842978 0.430717 0.068 Uiso 0.3333 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu2 2.4845(11) . ?
Br1 Cu2 2.4876(11) 3_565 ?
Cu1 H 1.6(3) . ?
Cu1 Cu2 2.9093(14) 3_565 ?
Cu1 Cu2 2.9093(14) 2_665 ?
Cu1 Cu2 2.9094(14) . ?
Cu1 N1 2.113(5) 3_565 ?
Cu1 N1 2.113(5) . ?
Cu1 N1 2.113(5) 2_665 ?
Cu2 H 1.75(13) . ?
Cu2 Cu2 2.6273(15) 2_665 ?
Cu2 Cu2 2.6273(15) 3_565 ?
Cu2 P1 2.1908(17) . ?
P1 C1 1.844(6) . ?
P1 C6 1.816(6) . ?
P1 C12 1.837(6) . ?
N1 C1 1.342(7) . ?
N1 C5 1.349(7) . ?
C1 C2 1.391(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(10) . ?
C6 C11 1.408(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(11) . ?
C12 C17 1.380(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(11) . ?
C17 H17 0.9300 . ?
Br2 C19 1.848(10) . ?
Br2 H19B 1.013(14) 2_655 ?
Br2 Br3 2.750(7) 2_655 ?
C19 H19A 0.9700 . ?
C19 H19A 0.9699 2_655 ?
C19 H19A 0.9699 3_665 ?
C19 H19B 0.9700 . ?
C19 H19B 0.9700 3_665 ?
C19 H19B 0.9700 2_655 ?
Br4 Br4 1.066(7) 2_765 ?
Br4 Br4 1.066(7) 3_675 ?
Br4 C18 1.81(2) 3_675 ?
Br4 C18 1.867(18) 2_765 ?
Br5 Br5 1.528(10) 3_675 ?
Br5 Br5 1.528(10) 2_765 ?
Br5 C18 1.941(19) . ?
C18 H4A 0.9700 . ?
C18 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Br1 Cu2 63.80(4) . 3_565 ?
Cu2 Cu1 H 31.42(3) . . ?
Cu2 Cu1 H 31.42(3) 3_565 . ?
Cu2 Cu1 H 31.43(2) 2_665 . ?
Cu2 Cu1 Cu2 53.68(4) 2_665 . ?
Cu2 Cu1 Cu2 53.68(4) 3_565 . ?
Cu2 Cu1 Cu2 53.68(4) 2_665 3_565 ?
N1 Cu1 H 113.76(13) 2_665 . ?
N1 Cu1 H 113.76(14) 3_565 . ?
N1 Cu1 H 113.76(13) . . ?
N1 Cu1 Cu2 107.42(13) 3_565 2_665 ?
N1 Cu1 Cu2 141.02(13) 2_665 3_565 ?
N1 Cu1 Cu2 87.39(12) 2_665 2_665 ?
N1 Cu1 Cu2 87.39(12) 3_565 3_565 ?
N1 Cu1 Cu2 141.02(13) . 2_665 ?
N1 Cu1 Cu2 107.42(13) . 3_565 ?
N1 Cu1 Cu2 107.42(13) 2_665 . ?
N1 Cu1 Cu2 87.39(12) . . ?
N1 Cu1 Cu2 141.02(13) 3_565 . ?
N1 Cu1 N1 104.87(14) 2_665 3_565 ?
N1 Cu1 N1 104.87(14) 3_565 . ?
N1 Cu1 N1 104.87(14) 2_665 . ?
Br1 Cu2 Br1 106.27(5) . 2_665 ?
Br1 Cu2 Cu1 114.81(4) . . ?
Br1 Cu2 Cu1 114.71(4) 2_665 . ?
Br1 Cu2 H 99(4) 2_665 . ?
Br1 Cu2 H 99(5) . . ?
Br1 Cu2 Cu2 58.16(4) . 3_565 ?
Br1 Cu2 Cu2 105.72(3) 2_665 3_565 ?
Br1 Cu2 Cu2 105.81(3) . 2_665 ?
Br1 Cu2 Cu2 58.05(4) 2_665 2_665 ?
Cu1 Cu2 H 29(8) . . ?
Cu2 Cu2 Cu1 63.157(18) 3_565 . ?
Cu2 Cu2 Cu1 63.157(18) 2_665 . ?
Cu2 Cu2 H 41(5) 2_665 . ?
Cu2 Cu2 H 41(5) 3_565 . ?
Cu2 Cu2 Cu2 60.0 3_565 2_665 ?
P1 Cu2 Br1 121.73(6) . 2_665 ?
P1 Cu2 Br1 116.74(6) . . ?
P1 Cu2 Cu1 81.23(5) . . ?
P1 Cu2 H 110(8) . . ?
P1 Cu2 Cu2 129.59(5) . 3_565 ?
P1 Cu2 Cu2 133.17(5) . 2_665 ?
C1 P1 Cu2 112.83(19) . . ?
C6 P1 Cu2 115.8(2) . . ?
C6 P1 C1 102.8(3) . . ?
C6 P1 C12 103.6(3) . . ?
C12 P1 Cu2 116.6(2) . . ?
C12 P1 C1 103.4(3) . . ?
C1 N1 Cu1 125.7(4) . . ?
C1 N1 C5 117.0(5) . . ?
C5 N1 Cu1 117.2(4) . . ?
N1 C1 P1 115.3(4) . . ?
N1 C1 C2 122.0(5) . . ?
C2 C1 P1 122.6(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 P1 118.5(5) . . ?
C7 C6 C11 118.5(7) . . ?
C11 C6 P1 122.9(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(8) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(8) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(9) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.5(8) . . ?
C10 C11 H11 119.7 . . ?
C13 C12 P1 117.5(6) . . ?
C17 C12 P1 122.8(6) . . ?
C17 C12 C13 119.5(7) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(8) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.5(9) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 Br2 H19B 20.8(3) . 2_655 ?
C19 Br2 Br3 49.9(3) . 2_655 ?
Br3 Br2 H19B 63.6(5) 2_655 2_655 ?
Br2 C19 Br2 98.7(6) 2_655 . ?
Br2 C19 H19A 112.0 2_655 . ?
Br2 C19 H19A 112.0(5) . 3_665 ?
Br2 C19 H19A 131.5(5) 2_655 3_665 ?
Br2 C19 H19A 112.0 . . ?
Br2 C19 H19A 131.5(5) . 2_655 ?
Br2 C19 H19A 112.0(5) 2_655 2_655 ?
Br2 C19 H19B 112.0 2_655 . ?
Br2 C19 H19B 112.0(3) . 3_665 ?
Br2 C19 H19B 21.8(5) 2_655 3_665 ?
Br2 C19 H19B 112.0 . . ?
Br2 C19 H19B 112.0(2) 2_655 2_655 ?
Br2 C19 H19B 21.8(5) . 2_655 ?
H19A C19 H19A 21.8 . 2_655 ?
H19A C19 H19A 21.8 2_655 3_665 ?
H19A C19 H19A 21.8 . 3_665 ?
H19A C19 H19B 109.7 3_665 3_665 ?
H19A C19 H19B 109.7 . . ?
H19A C19 H19B 90.7 . 2_655 ?
H19A C19 H19B 90.7 . 3_665 ?
H19A C19 H19B 109.7 2_655 2_655 ?
H19A C19 H19B 90.7 3_665 2_655 ?
H19A C19 H19B 90.7 2_655 3_665 ?
H19B C19 H19A 90.7 . 3_665 ?
H19B C19 H19A 90.7 . 2_655 ?
H19B C19 H19B 118.5 2_655 3_665 ?
H19B C19 H19B 118.5 . 3_665 ?
H19B C19 H19B 118.5 . 2_655 ?
Br2 Br3 H19B 60.2(4) 3_665 2_655 ?
Br4 Br4 Br4 60.001(3) 2_765 3_675 ?
Br4 Br4 C18 30.4(8) 2_765 2_765 ?
Br4 Br4 C18 76.0(9) 2_765 3_675 ?
Br4 Br4 C18 33.2(6) 3_675 3_675 ?
Br4 Br4 C18 70.4(9) 3_675 2_765 ?
C18 Br4 C18 68.3(8) 3_675 2_765 ?
Br5 Br5 Br5 60.000(2) 3_675 2_765 ?
Br5 Br5 C18 92.3(7) 3_675 . ?
Br5 Br5 C18 101.6(6) 2_765 . ?
Br4 C18 Br5 108.6(11) 2_765 . ?
Br4 C18 H4A 110.0 2_765 . ?
Br4 C18 H4B 110.0 2_765 . ?
Br5 C18 H4A 110.0 . . ?
Br5 C18 H4B 110.0 . . ?
H4A C18 H4B 108.3 . . ?

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 N1 C1 P1 -4.0(6) . . . . ?
Cu1 N1 C1 C2 174.3(4) . . . . ?
Cu1 N1 C5 C4 -174.5(5) . . . . ?
Cu2 P1 C1 N1 38.0(5) . . . . ?
Cu2 P1 C1 C2 -140.3(5) . . . . ?
Cu2 P1 C6 C7 26.0(6) . . . . ?
Cu2 P1 C6 C11 -154.6(5) . . . . ?
Cu2 P1 C12 C13 48.3(5) . . . . ?
Cu2 P1 C12 C17 -126.5(5) . . . . ?
P1 C1 C2 C3 179.0(5) . . . . ?
P1 C6 C7 C8 176.6(6) . . . . ?
P1 C6 C11 C10 -177.2(6) . . . . ?
P1 C12 C13 C14 -176.5(5) . . . . ?
P1 C12 C17 C16 175.0(6) . . . . ?
N1 C1 C2 C3 0.8(9) . . . . ?
C1 P1 C6 C7 149.5(5) . . . . ?
C1 P1 C6 C11 -31.1(6) . . . . ?
C1 P1 C12 C13 -76.1(5) . . . . ?
C1 P1 C12 C17 109.0(6) . . . . ?
C1 N1 C5 C4 2.1(8) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 N1 -1.0(9) . . . . ?
C5 N1 C1 P1 179.7(4) . . . . ?
C5 N1 C1 C2 -2.0(8) . . . . ?
C6 P1 C1 N1 -87.4(5) . . . . ?
C6 P1 C1 C2 94.3(5) . . . . ?
C6 P1 C12 C13 176.8(5) . . . . ?
C6 P1 C12 C17 2.0(6) . . . . ?
C6 C7 C8 C9 0.7(12) . . . . ?
C7 C6 C11 C10 2.2(11) . . . . ?
C7 C8 C9 C10 2.0(12) . . . . ?
C8 C9 C10 C11 -2.5(12) . . . . ?
C9 C10 C11 C6 0.4(12) . . . . ?
C11 C6 C7 C8 -2.8(10) . . . . ?
C12 P1 C1 N1 164.9(4) . . . . ?
C12 P1 C1 C2 -13.3(6) . . . . ?
C12 P1 C6 C7 -103.0(5) . . . . ?
C12 P1 C6 C11 76.4(6) . . . . ?
C12 C13 C14 C15 1.7(11) . . . . ?
C13 C12 C17 C16 0.3(10) . . . . ?
C13 C14 C15 C16 -0.6(12) . . . . ?
C14 C15 C16 C17 -0.7(12) . . . . ?
C15 C16 C17 C12 0.9(12) . . . . ?
C17 C12 C13 C14 -1.5(10) . . . . ?
Br3 Br2 C19 Br2 -4.7(4) 2_655 . . 2_655 ?

_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
;
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2039351'
loop_
_audit_author_name
_audit_author_address
'Shi-Yao Yang'
;Xiamen University
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Cu4 I3 N3 P3, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C52.50 H46 Cl3 Cu4 I3 N3 P3'
_chemical_formula_weight         1553.04
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   49.0830(4)
_cell_length_b                   37.3456(3)
_cell_length_c                   11.73950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21518.9(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    21489
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7940
_cell_measurement_theta_min      2.9750
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    17.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12048
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25258
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.008
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -33.00   0.50    2.00    --  -46.75  37.00-150.00   58
  2  ω    -27.00  27.00   0.50    2.00    --  -46.75  37.00-150.00  108
  3  ω    -76.00 -29.00   0.50    8.00    --  -88.50 100.00 -37.00   94
  4  ω    -88.00 -13.00   0.50    2.00    --  -46.75 123.00  41.00  150
  5  ω   -104.00 -79.00   0.50    2.00    --  -46.75-125.00   0.00   50
  6  ω   -160.00-106.00   0.50    8.00    --  -88.50 -45.00-150.00  108
  7  ω     35.00 121.00   0.50    8.00    --  107.31 -25.00  25.00  172
  8  ω     67.00  99.00   0.50    8.00    --  107.31 -94.00   0.00   64
  9  ω     80.00 107.00   0.50    8.00    --  107.31 -94.00  90.00   54
 10  ω     39.00  65.00   0.50    8.00    --  107.31 -94.00  90.00   52
 11  ω     33.00 116.00   0.50    8.00    --  107.31 -30.00 -60.00  166
 12  ω     38.00 103.00   0.50    8.00    --  107.31 -45.00 -90.00  130
 13  ω    103.00 178.00   0.50    8.00    --  107.31 123.00  41.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    0.793
_reflns_Friedel_fraction_max     0.717
_reflns_number_gt                9410
_reflns_number_total             9639
_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 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 3651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0095(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9639
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+56.4818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0569
_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
Uanis(H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H51A(0.5) H51B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C4(H4), C20(H20), C6(H6), C17(H17), C21(H21), C41(H41),
 C30(H30), C25(H25), C50(H50), C5(H5), C44(H44), C47(H47), C43(H43), C16(H16),
 C26(H26), C33(H33), C28(H28), C11(H11), C14(H14), C39(H39), C48(H48), C23(H23),
  C27(H27), C10(H10), C49(H49), C22(H22), C3(H3), C19(H19), C42(H42), C9(H9),
 C01K(H01K), C8(H8), C31(H31), C32(H32), C2(H2), C36(H36), C35(H35), C37(H37),
 C45(H45), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.56209(2) 0.67845(2) 0.32421(3) 0.01766(7) Uani 1 1 d . . . . .
I2 I 0.60913(2) 0.61602(2) 0.56263(3) 0.02151(7) Uani 1 1 d . . . . .
I3 I 0.64663(2) 0.67639(2) 0.27920(3) 0.02170(8) Uani 1 1 d . . . . .
Cu1 Cu 0.60783(2) 0.71608(2) 0.36508(6) 0.01635(14) Uani 1 1 d . . . . .
Cu2 Cu 0.58383(2) 0.67832(2) 0.52939(6) 0.01700(14) Uani 1 1 d . . . . .
Cu4 Cu 0.61581(2) 0.74041(2) 0.59585(6) 0.01761(14) Uani 1 1 d . . . . .
Cu3 Cu 0.63670(2) 0.67319(2) 0.50105(6) 0.01848(15) Uani 1 1 d . . . . .
H H 0.6136(14) 0.704(2) 0.496(7) 0.05(2) Uani 1 1 d . U . . .
P1 P 0.60497(2) 0.77440(3) 0.33348(10) 0.0146(2) Uani 1 1 d . . . . .
P2 P 0.55968(2) 0.69681(3) 0.67707(10) 0.0158(2) Uani 1 1 d . . . . .
P3 P 0.67275(2) 0.68956(3) 0.60115(10) 0.0154(2) Uani 1 1 d . . . . .
Cl2 Cl 0.68266(3) 0.78924(5) 1.00354(14) 0.0411(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73155(3) 0.78996(4) 0.85910(13) 0.0387(3) Uani 1 1 d . . . . .
Cl3 Cl 0.72698(6) 0.72476(5) 0.21377(19) 0.0740(7) Uani 1 1 d . . . . .
N1 N 0.59340(8) 0.78685(10) 0.5548(4) 0.0167(8) Uani 1 1 d . . . . .
N2 N 0.60404(8) 0.72922(10) 0.7654(4) 0.0173(8) Uani 1 1 d . . . . .
C13 C 0.58676(9) 0.79769(12) 0.4488(4) 0.0151(9) Uani 1 1 d . . . . .
N3 N 0.65678(8) 0.75868(10) 0.5974(3) 0.0151(7) Uani 1 1 d . . . . .
C24 C 0.53496(10) 0.66495(13) 0.7361(4) 0.0193(9) Uani 1 1 d . . . . .
C15 C 0.55844(10) 0.84476(13) 0.5204(5) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.546565 0.863797 0.508389 0.026 Uiso 1 1 calc R U . . .
C29 C 0.58159(9) 0.71014(12) 0.7978(4) 0.0185(9) Uani 1 1 d . . . . .
C12 C 0.56106(9) 0.77433(13) 0.1840(4) 0.0190(9) Uani 1 1 d . . . . .
H12 H 0.552823 0.759881 0.238523 0.023 Uiso 1 1 calc R U . . .
C4 C 0.68370(10) 0.84173(14) 0.3181(5) 0.0244(10) Uani 1 1 d . . . . .
H4 H 0.699537 0.855283 0.312279 0.029 Uiso 1 1 calc R U . . .
C20 C 0.51395(10) 0.77605(13) 0.5313(5) 0.0218(10) Uani 1 1 d . . . . .
H20 H 0.509979 0.783844 0.457938 0.026 Uiso 1 1 calc R U . . .
C6 C 0.63588(10) 0.83781(13) 0.3559(4) 0.0194(9) Uani 1 1 d . . . . .
H6 H 0.619615 0.848665 0.377373 0.023 Uiso 1 1 calc R U . . .
C17 C 0.58294(10) 0.80570(13) 0.6431(4) 0.0189(10) Uani 1 1 d . . . . .
H17 H 0.587639 0.798867 0.716687 0.023 Uiso 1 1 calc R U . . .
C21 C 0.50175(10) 0.79252(14) 0.6254(5) 0.0280(12) Uani 1 1 d . . . . .
H21 H 0.489528 0.811223 0.614268 0.034 Uiso 1 1 calc R U . . .
C40 C 0.70529(9) 0.66860(12) 0.5633(4) 0.0180(9) Uani 1 1 d . . . . .
C41 C 0.71942(10) 0.64640(13) 0.6389(5) 0.0232(10) Uani 1 1 d . . . . .
H41 H 0.713120 0.643390 0.712973 0.028 Uiso 1 1 calc R U . . .
C30 C 0.57632(11) 0.70239(14) 0.9111(4) 0.0237(10) Uani 1 1 d . . . . .
H30 H 0.560690 0.689766 0.930909 0.028 Uiso 1 1 calc R U . . .
C7 C 0.58718(10) 0.78832(12) 0.2040(4) 0.0183(9) Uani 1 1 d . . . . .
C25 C 0.50758(10) 0.66780(14) 0.7054(5) 0.0244(11) Uani 1 1 d . . . . .
H25 H 0.501849 0.687417 0.662862 0.029 Uiso 1 1 calc R U . . .
C50 C 0.66032(10) 0.79445(12) 0.5966(4) 0.0183(9) Uani 1 1 d . . . . .
H50 H 0.644990 0.808917 0.603733 0.022 Uiso 1 1 calc R U . . .
C5 C 0.65941(11) 0.85806(13) 0.3497(4) 0.0231(10) Uani 1 1 d . . . . .
H5 H 0.658989 0.882384 0.366508 0.028 Uiso 1 1 calc R U . . .
C44 C 0.73841(10) 0.65493(14) 0.4174(5) 0.0230(10) Uani 1 1 d . . . . .
H44 H 0.744834 0.657882 0.343500 0.028 Uiso 1 1 calc R U . . .
C47 C 0.70527(9) 0.75265(12) 0.5735(5) 0.0207(10) Uani 1 1 d . . . . .
H47 H 0.720330 0.737786 0.564835 0.025 Uiso 1 1 calc R U . . .
C43 C 0.75248(10) 0.63313(13) 0.4938(5) 0.0242(11) Uani 1 1 d . . . . .
H43 H 0.768312 0.621548 0.470666 0.029 Uiso 1 1 calc R U . . .
C16 C 0.56551(10) 0.83482(13) 0.6293(5) 0.0223(10) Uani 1 1 d . . . . .
H16 H 0.558818 0.847206 0.692086 0.027 Uiso 1 1 calc R U . . .
C26 C 0.48877(11) 0.64197(15) 0.7370(6) 0.0303(12) Uani 1 1 d . . . . .
H26 H 0.470758 0.643788 0.713095 0.036 Uiso 1 1 calc R U . . .
C18 C 0.53810(9) 0.73649(12) 0.6580(4) 0.0174(9) Uani 1 1 d . . . . .
C33 C 0.62085(10) 0.74048(13) 0.8482(4) 0.0213(10) Uani 1 1 d . . . . .
H33 H 0.635977 0.753976 0.827530 0.026 Uiso 1 1 calc R U . . .
C28 C 0.52417(12) 0.60994(14) 0.8344(5) 0.0309(12) Uani 1 1 d . . . . .
H28 H 0.529776 0.590588 0.878377 0.037 Uiso 1 1 calc R U . . .
C11 C 0.54744(10) 0.78198(13) 0.0829(5) 0.0231(10) Uani 1 1 d . . . . .
H11 H 0.530187 0.772500 0.070122 0.028 Uiso 1 1 calc R U . . .
C14 C 0.56917(10) 0.82617(13) 0.4291(5) 0.0198(10) Uani 1 1 d . . . . .
H14 H 0.564654 0.832663 0.354975 0.024 Uiso 1 1 calc R U . . .
C39 C 0.69200(11) 0.70273(15) 0.8225(5) 0.0272(11) Uani 1 1 d . . . . .
H39 H 0.703768 0.719144 0.788842 0.033 Uiso 1 1 calc R U . . .
C48 C 0.70838(10) 0.78939(13) 0.5727(5) 0.0232(10) Uani 1 1 d . . . . .
H48 H 0.725537 0.799547 0.563585 0.028 Uiso 1 1 calc R U . . .
C23 C 0.52599(10) 0.75347(13) 0.7511(5) 0.0217(10) Uani 1 1 d . . . . .
H23 H 0.530205 0.746098 0.824725 0.026 Uiso 1 1 calc R U . . .
C27 C 0.49688(11) 0.61339(14) 0.8046(5) 0.0282(12) Uani 1 1 d . . . . .
H27 H 0.484177 0.596684 0.829656 0.034 Uiso 1 1 calc R U . . .
C10 C 0.55948(11) 0.80375(14) 0.0005(5) 0.0246(11) Uani 1 1 d . . . . .
H10 H 0.550252 0.809131 -0.066523 0.030 Uiso 1 1 calc R U . . .
C49 C 0.68557(11) 0.81099(13) 0.5858(5) 0.0224(10) Uani 1 1 d . . . . .
H49 H 0.687138 0.835808 0.587274 0.027 Uiso 1 1 calc R U . . .
C22 C 0.50768(10) 0.78131(15) 0.7344(5) 0.0273(11) Uani 1 1 d . . . . .
H22 H 0.499455 0.792343 0.796497 0.033 Uiso 1 1 calc R U . . .
C3 C 0.68441(10) 0.80556(15) 0.2954(5) 0.0257(11) Uani 1 1 d . . . . .
H3 H 0.700860 0.794756 0.276318 0.031 Uiso 1 1 calc R U . . .
C46 C 0.67931(9) 0.73805(12) 0.5873(4) 0.0159(9) Uani 1 1 d . . . . .
C19 C 0.53193(9) 0.74812(12) 0.5483(4) 0.0192(10) Uani 1 1 d . . . . .
H19 H 0.539990 0.736987 0.485939 0.023 Uiso 1 1 calc R U . . .
C42 C 0.74308(11) 0.62871(14) 0.6028(5) 0.0251(11) Uani 1 1 d . . . . .
H42 H 0.752436 0.613904 0.653095 0.030 Uiso 1 1 calc R U . . .
C9 C 0.58547(11) 0.81731(14) 0.0200(5) 0.0256(11) Uani 1 1 d . . . . .
H9 H 0.593712 0.831615 -0.034967 0.031 Uiso 1 1 calc R U . . .
C01K C 0.54303(11) 0.63509(14) 0.7991(5) 0.0254(11) Uani 1 1 d . . . . .
H01K H 0.561308 0.632074 0.817561 0.031 Uiso 1 1 calc R U . . .
C8 C 0.59919(11) 0.80975(14) 0.1200(5) 0.0228(10) Uani 1 1 d . . . . .
H8 H 0.616558 0.819000 0.131572 0.027 Uiso 1 1 calc R U . . .
C31 C 0.59437(11) 0.71345(13) 0.9950(4) 0.0231(10) Uani 1 1 d . . . . .
H31 H 0.591355 0.707763 1.071097 0.028 Uiso 1 1 calc R U . . .
C34 C 0.67277(10) 0.68479(13) 0.7556(4) 0.0210(10) Uani 1 1 d . . . . .
C32 C 0.61697(11) 0.73315(14) 0.9626(5) 0.0251(11) Uani 1 1 d . . . . .
H32 H 0.629318 0.741321 1.016777 0.030 Uiso 1 1 calc R U . . .
C1 C 0.63618(9) 0.80102(12) 0.3302(4) 0.0165(9) Uani 1 1 d . . . . .
C2 C 0.66069(10) 0.78492(13) 0.3008(4) 0.0195(10) Uani 1 1 d . . . . .
H2 H 0.661324 0.760542 0.284819 0.023 Uiso 1 1 calc R U . . .
C36 C 0.65655(13) 0.65519(17) 0.9237(5) 0.0352(13) Uani 1 1 d . . . . .
H36 H 0.644565 0.639253 0.958257 0.042 Uiso 1 1 calc R U . . .
C35 C 0.65451(11) 0.66159(14) 0.8065(5) 0.0263(11) Uani 1 1 d . . . . .
H35 H 0.641061 0.650397 0.763527 0.032 Uiso 1 1 calc R U . . .
C37 C 0.67592(13) 0.67204(18) 0.9879(5) 0.0358(14) Uani 1 1 d . . . . .
H37 H 0.677264 0.667314 1.065493 0.043 Uiso 1 1 calc R U . . .
C45 C 0.71480(10) 0.67220(13) 0.4520(4) 0.0200(10) Uani 1 1 d . . . . .
H45 H 0.705224 0.686312 0.400406 0.024 Uiso 1 1 calc R U . . .
C38 C 0.69362(13) 0.69631(18) 0.9366(5) 0.0342(13) Uani 1 1 d . . . . .
H38 H 0.706584 0.708175 0.980374 0.041 Uiso 1 1 calc R U . . .
C52 C 0.69711(15) 0.8039(2) 0.8740(6) 0.051(2) Uani 1 1 d . . . . .
H52A H 0.696268 0.829828 0.870550 0.061 Uiso 1 1 calc R U . . .
H52B H 0.686511 0.794481 0.811039 0.061 Uiso 1 1 calc R U . . .
C51 C 0.750000 0.750000 0.1338(9) 0.050(3) Uani 1 2 d S T P . .
H51A H 0.760212 0.733914 0.085007 0.061 Uiso 0.5 1 calc R U P . .
H51B H 0.739789 0.766087 0.085006 0.061 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6917(7) . ?
I1 Cu2 2.6344(8) . ?
I2 Cu2 2.6660(7) . ?
I2 Cu3 2.6290(8) . ?
I3 Cu1 2.6152(7) . ?
I3 Cu3 2.6524(8) . ?
Cu1 Cu2 2.6639(10) . ?
Cu1 Cu4 2.8842(10) . ?
Cu1 Cu3 2.6683(10) . ?
Cu1 H 1.63(8) . ?
Cu1 P1 2.2140(12) . ?
Cu2 Cu4 2.9068(10) . ?
Cu2 Cu3 2.6231(9) . ?
Cu2 H 1.80(8) . ?
Cu2 P2 2.2107(14) . ?
Cu4 Cu3 2.9310(10) . ?
Cu4 H 1.79(8) . ?
Cu4 N1 2.110(4) . ?
Cu4 N2 2.115(4) . ?
Cu4 N3 2.123(4) . ?
Cu3 H 1.62(8) . ?
Cu3 P3 2.2105(14) . ?
P1 C13 1.841(5) . ?
P1 C7 1.828(5) . ?
P1 C1 1.827(5) . ?
P2 C24 1.836(5) . ?
P2 C29 1.848(5) . ?
P2 C18 1.835(5) . ?
P3 C40 1.833(5) . ?
P3 C46 1.846(5) . ?
P3 C34 1.822(5) . ?
Cl2 C52 1.765(8) . ?
Cl1 C52 1.778(7) . ?
Cl3 C51 1.745(6) . ?
N1 C13 1.348(6) . ?
N1 C17 1.355(6) . ?
N2 C29 1.366(6) . ?
N2 C33 1.343(7) . ?
C13 C14 1.389(7) . ?
N3 C50 1.347(6) . ?
N3 C46 1.353(6) . ?
C24 C25 1.395(7) . ?
C24 C01K 1.395(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(8) . ?
C15 C14 1.382(7) . ?
C29 C30 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C7 1.404(7) . ?
C12 C11 1.392(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(8) . ?
C4 C3 1.377(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(8) . ?
C20 C19 1.381(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(7) . ?
C6 C1 1.407(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(9) . ?
C40 C41 1.398(7) . ?
C40 C45 1.394(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.402(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(8) . ?
C7 C8 1.400(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.391(7) . ?
C5 H5 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.394(8) . ?
C44 C45 1.387(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(7) . ?
C47 C46 1.396(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.371(8) . ?
C16 H16 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.388(8) . ?
C18 C23 1.396(7) . ?
C18 C19 1.393(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.383(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.390(8) . ?
C28 C01K 1.382(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.394(8) . ?
C14 H14 0.9300 . ?
C39 H39 0.9300 . ?
C39 C34 1.399(8) . ?
C39 C38 1.364(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(7) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.392(8) . ?
C49 H49 0.9300 . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.398(7) . ?
C19 H19 0.9300 . ?
C42 H42 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.383(8) . ?
C01K H01K 0.9300 . ?
C8 H8 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.384(8) . ?
C34 C35 1.383(7) . ?
C32 H32 0.9300 . ?
C1 C2 1.389(7) . ?
C2 H2 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.399(9) . ?
C36 C37 1.367(10) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.392(10) . ?
C45 H45 0.9300 . ?
C38 H38 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 I1 Cu1 60.01(2) . . ?
Cu3 I2 Cu2 59.39(2) . . ?
Cu1 I3 Cu3 60.86(2) . . ?
I1 Cu1 Cu4 116.44(3) . . ?
I1 Cu1 H 100(3) . . ?
I3 Cu1 I1 104.05(2) . . ?
I3 Cu1 Cu2 107.53(3) . . ?
I3 Cu1 Cu4 116.22(3) . . ?
I3 Cu1 Cu3 60.26(2) . . ?
I3 Cu1 H 95(3) . . ?
Cu2 Cu1 I1 58.93(2) . . ?
Cu2 Cu1 Cu4 63.04(3) . . ?
Cu2 Cu1 Cu3 58.93(3) . . ?
Cu2 Cu1 H 41(3) . . ?
Cu4 Cu1 H 34(3) . . ?
Cu3 Cu1 I1 103.66(3) . . ?
Cu3 Cu1 Cu4 63.58(3) . . ?
Cu3 Cu1 H 35(3) . . ?
P1 Cu1 I1 115.52(4) . . ?
P1 Cu1 I3 122.63(4) . . ?
P1 Cu1 Cu2 127.87(4) . . ?
P1 Cu1 Cu4 81.72(4) . . ?
P1 Cu1 Cu3 136.42(4) . . ?
P1 Cu1 H 116(3) . . ?
I1 Cu2 I2 108.91(3) . . ?
I1 Cu2 Cu1 61.06(2) . . ?
I1 Cu2 Cu4 117.56(3) . . ?
I1 Cu2 H 98(3) . . ?
I2 Cu2 Cu4 113.91(3) . . ?
I2 Cu2 H 97(2) . . ?
Cu1 Cu2 I2 111.22(3) . . ?
Cu1 Cu2 Cu4 62.18(3) . . ?
Cu1 Cu2 H 37(3) . . ?
Cu4 Cu2 H 36(3) . . ?
Cu3 Cu2 I1 106.55(3) . . ?
Cu3 Cu2 I2 59.61(2) . . ?
Cu3 Cu2 Cu1 60.62(3) . . ?
Cu3 Cu2 Cu4 63.77(3) . . ?
Cu3 Cu2 H 37(2) . . ?
P2 Cu2 I1 119.96(4) . . ?
P2 Cu2 I2 114.05(4) . . ?
P2 Cu2 Cu1 129.77(4) . . ?
P2 Cu2 Cu4 80.21(4) . . ?
P2 Cu2 Cu3 130.74(5) . . ?
P2 Cu2 H 116(3) . . ?
Cu1 Cu4 Cu2 54.77(2) . . ?
Cu1 Cu4 Cu3 54.62(2) . . ?
Cu1 Cu4 H 31(3) . . ?
Cu2 Cu4 Cu3 53.40(2) . . ?
Cu2 Cu4 H 36(3) . . ?
Cu3 Cu4 H 29(2) . . ?
N1 Cu4 Cu1 88.47(11) . . ?
N1 Cu4 Cu2 108.22(11) . . ?
N1 Cu4 Cu3 143.09(12) . . ?
N1 Cu4 H 116(2) . . ?
N1 Cu4 N2 103.60(16) . . ?
N1 Cu4 N3 103.40(15) . . ?
N2 Cu4 Cu1 141.71(11) . . ?
N2 Cu4 Cu2 86.99(11) . . ?
N2 Cu4 Cu3 106.49(11) . . ?
N2 Cu4 H 117(3) . . ?
N2 Cu4 N3 108.31(15) . . ?
N3 Cu4 Cu1 103.76(11) . . ?
N3 Cu4 Cu2 140.36(11) . . ?
N3 Cu4 Cu3 86.98(11) . . ?
N3 Cu4 H 108(2) . . ?
I2 Cu3 I3 113.66(3) . . ?
I2 Cu3 Cu1 112.25(3) . . ?
I2 Cu3 Cu4 114.28(3) . . ?
I2 Cu3 H 103(3) . . ?
I3 Cu3 Cu1 58.88(2) . . ?
I3 Cu3 Cu4 113.49(3) . . ?
I3 Cu3 H 94(3) . . ?
Cu1 Cu3 Cu4 61.80(3) . . ?
Cu1 Cu3 H 35(3) . . ?
Cu2 Cu3 I2 61.01(2) . . ?
Cu2 Cu3 I3 107.65(3) . . ?
Cu2 Cu3 Cu1 60.45(3) . . ?
Cu2 Cu3 Cu4 62.83(2) . . ?
Cu2 Cu3 H 42(3) . . ?
Cu4 Cu3 H 33(3) . . ?
P3 Cu3 I2 119.37(4) . . ?
P3 Cu3 I3 111.24(4) . . ?
P3 Cu3 Cu1 125.24(4) . . ?
P3 Cu3 Cu2 134.77(5) . . ?
P3 Cu3 Cu4 80.86(4) . . ?
P3 Cu3 H 112(3) . . ?
C13 P1 Cu1 111.87(15) . . ?
C7 P1 Cu1 116.70(16) . . ?
C7 P1 C13 104.2(2) . . ?
C1 P1 Cu1 119.06(15) . . ?
C1 P1 C13 99.5(2) . . ?
C1 P1 C7 103.2(2) . . ?
C24 P2 Cu2 116.63(16) . . ?
C24 P2 C29 105.7(2) . . ?
C29 P2 Cu2 111.96(15) . . ?
C18 P2 Cu2 117.79(17) . . ?
C18 P2 C24 100.8(2) . . ?
C18 P2 C29 102.2(2) . . ?
C40 P3 Cu3 116.76(16) . . ?
C40 P3 C46 104.2(2) . . ?
C46 P3 Cu3 111.36(15) . . ?
C34 P3 Cu3 120.17(17) . . ?
C34 P3 C40 101.5(2) . . ?
C34 P3 C46 100.6(2) . . ?
C13 N1 Cu4 125.7(3) . . ?
C13 N1 C17 117.3(4) . . ?
C17 N1 Cu4 116.7(3) . . ?
C29 N2 Cu4 125.9(3) . . ?
C33 N2 Cu4 116.9(3) . . ?
C33 N2 C29 117.2(4) . . ?
N1 C13 P1 114.8(3) . . ?
N1 C13 C14 122.3(4) . . ?
C14 C13 P1 122.7(4) . . ?
C50 N3 Cu4 116.1(3) . . ?
C50 N3 C46 117.3(4) . . ?
C46 N3 Cu4 126.2(3) . . ?
C25 C24 P2 119.3(4) . . ?
C25 C24 C01K 118.1(5) . . ?
C01K C24 P2 122.0(4) . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.3(4) . . ?
C14 C15 H15 120.4 . . ?
N2 C29 P2 113.3(4) . . ?
N2 C29 C30 121.8(5) . . ?
C30 C29 P2 124.9(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C7 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(5) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1 120.9(5) . . ?
C1 C6 H6 119.5 . . ?
N1 C17 H17 118.3 . . ?
N1 C17 C16 123.3(5) . . ?
C16 C17 H17 118.3 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C41 C40 P3 122.1(4) . . ?
C45 C40 P3 118.5(4) . . ?
C45 C40 C41 119.1(4) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(5) . . ?
C42 C41 H41 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C12 C7 P1 118.0(4) . . ?
C8 C7 P1 123.2(4) . . ?
C8 C7 C12 118.6(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(5) . . ?
C26 C25 H25 119.4 . . ?
N3 C50 H50 118.1 . . ?
N3 C50 C49 123.8(4) . . ?
C49 C50 H50 118.1 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.8(5) . . ?
C48 C47 H47 120.3 . . ?
C48 C47 C46 119.3(4) . . ?
C46 C47 H47 120.3 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C23 C18 P2 121.1(4) . . ?
C19 C18 P2 119.3(4) . . ?
C19 C18 C23 119.3(4) . . ?
N2 C33 H33 118.1 . . ?
N2 C33 C32 123.8(5) . . ?
C32 C33 H33 118.1 . . ?
C27 C28 H28 119.8 . . ?
C01K C28 H28 119.8 . . ?
C01K C28 C27 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C34 120.4(5) . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
C50 C49 H49 121.0 . . ?
C48 C49 C50 118.1(4) . . ?
C48 C49 H49 121.0 . . ?
C21 C22 C23 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(5) . . ?
C2 C3 H3 119.6 . . ?
N3 C46 P3 114.1(3) . . ?
N3 C46 C47 122.3(4) . . ?
C47 C46 P3 123.6(4) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C24 C01K H01K 119.6 . . ?
C28 C01K C24 120.8(5) . . ?
C28 C01K H01K 119.6 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.3(5) . . ?
C32 C31 H31 120.8 . . ?
C39 C34 P3 120.8(4) . . ?
C35 C34 P3 119.4(4) . . ?
C35 C34 C39 119.7(5) . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C6 C1 P1 121.2(3) . . ?
C2 C1 P1 119.7(4) . . ?
C2 C1 C6 119.1(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C35 120.9(6) . . ?
C34 C35 C36 119.0(6) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(6) . . ?
C38 C37 H37 120.2 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
Cl2 C52 Cl1 112.1(4) . . ?
Cl2 C52 H52A 109.2 . . ?
Cl2 C52 H52B 109.2 . . ?
Cl1 C52 H52A 109.2 . . ?
Cl1 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
Cl3 C51 Cl3 114.9(6) 14_665 . ?
Cl3 C51 H51A 108.5 . . ?
Cl3 C51 H51A 108.5 14_665 . ?
Cl3 C51 H51B 108.5 14_665 . ?
Cl3 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?

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 C13 N1 42.4(4) . . . . ?
Cu1 P1 C13 C14 -142.5(4) . . . . ?
Cu1 P1 C7 C12 51.5(4) . . . . ?
Cu1 P1 C7 C8 -123.0(4) . . . . ?
Cu1 P1 C1 C6 -154.3(3) . . . . ?
Cu1 P1 C1 C2 26.3(5) . . . . ?
Cu2 P2 C24 C25 -98.7(4) . . . . ?
Cu2 P2 C24 C01K 72.8(5) . . . . ?
Cu2 P2 C29 N2 41.7(4) . . . . ?
Cu2 P2 C29 C30 -138.9(4) . . . . ?
Cu2 P2 C18 C23 -168.8(3) . . . . ?
Cu2 P2 C18 C19 16.4(4) . . . . ?
Cu4 N1 C13 P1 -12.9(5) . . . . ?
Cu4 N1 C13 C14 172.0(3) . . . . ?
Cu4 N1 C17 C16 -173.5(4) . . . . ?
Cu4 N2 C29 P2 -4.4(5) . . . . ?
Cu4 N2 C29 C30 176.2(4) . . . . ?
Cu4 N2 C33 C32 -175.5(4) . . . . ?
Cu4 N3 C50 C49 -173.2(4) . . . . ?
Cu4 N3 C46 P3 -12.1(5) . . . . ?
Cu4 N3 C46 C47 170.9(4) . . . . ?
Cu3 P3 C40 C41 -116.0(4) . . . . ?
Cu3 P3 C40 C45 57.7(4) . . . . ?
Cu3 P3 C46 N3 45.2(4) . . . . ?
Cu3 P3 C46 C47 -137.9(4) . . . . ?
Cu3 P3 C34 C39 -164.0(4) . . . . ?
Cu3 P3 C34 C35 19.6(5) . . . . ?
P1 C13 C14 C15 -173.2(4) . . . . ?
P1 C7 C8 C9 175.3(4) . . . . ?
P1 C1 C2 C3 178.3(4) . . . . ?
P2 C24 C25 C26 172.4(5) . . . . ?
P2 C24 C01K C28 -174.5(4) . . . . ?
P2 C29 C30 C31 179.4(4) . . . . ?
P2 C18 C23 C22 -173.8(4) . . . . ?
P2 C18 C19 C20 174.6(4) . . . . ?
P3 C40 C41 C42 174.9(4) . . . . ?
P3 C40 C45 C44 -175.9(4) . . . . ?
P3 C34 C35 C36 173.3(4) . . . . ?
N1 C13 C14 C15 1.5(7) . . . . ?
N1 C17 C16 C15 0.4(8) . . . . ?
N2 C29 C30 C31 -1.3(8) . . . . ?
N2 C33 C32 C31 -0.8(8) . . . . ?
C13 P1 C7 C12 -72.4(4) . . . . ?
C13 P1 C7 C8 113.1(4) . . . . ?
C13 P1 C1 C6 -32.7(4) . . . . ?
C13 P1 C1 C2 148.0(4) . . . . ?
C13 N1 C17 C16 1.3(7) . . . . ?
N3 C50 C49 C48 1.4(8) . . . . ?
C24 P2 C29 N2 169.6(3) . . . . ?
C24 P2 C29 C30 -11.0(5) . . . . ?
C24 P2 C18 C23 63.2(4) . . . . ?
C24 P2 C18 C19 -111.6(4) . . . . ?
C24 C25 C26 C27 2.7(9) . . . . ?
C29 P2 C24 C25 136.2(4) . . . . ?
C29 P2 C24 C01K -52.3(5) . . . . ?
C29 P2 C18 C23 -45.7(4) . . . . ?
C29 P2 C18 C19 139.5(4) . . . . ?
C29 N2 C33 C32 1.5(7) . . . . ?
C29 C30 C31 C32 2.0(8) . . . . ?
C12 C7 C8 C9 0.7(8) . . . . ?
C12 C11 C10 C9 1.0(8) . . . . ?
C4 C3 C2 C1 -0.5(8) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
C17 N1 C13 P1 172.8(3) . . . . ?
C17 N1 C13 C14 -2.3(6) . . . . ?
C21 C20 C19 C18 -0.4(7) . . . . ?
C40 P3 C46 N3 171.9(4) . . . . ?
C40 P3 C46 C47 -11.2(5) . . . . ?
C40 P3 C34 C39 65.5(4) . . . . ?
C40 P3 C34 C35 -110.9(4) . . . . ?
C40 C41 C42 C43 0.2(8) . . . . ?
C41 C40 C45 C44 -2.0(7) . . . . ?
C30 C31 C32 C33 -1.0(8) . . . . ?
C7 P1 C13 N1 169.4(3) . . . . ?
C7 P1 C13 C14 -15.5(4) . . . . ?
C7 P1 C1 C6 74.5(4) . . . . ?
C7 P1 C1 C2 -104.9(4) . . . . ?
C7 C12 C11 C10 -0.3(7) . . . . ?
C25 C24 C01K C28 -2.9(8) . . . . ?
C25 C26 C27 C28 -3.6(9) . . . . ?
C50 N3 C46 P3 175.2(3) . . . . ?
C50 N3 C46 C47 -1.7(7) . . . . ?
C5 C4 C3 C2 1.7(8) . . . . ?
C5 C6 C1 P1 -177.9(4) . . . . ?
C5 C6 C1 C2 1.5(7) . . . . ?
C44 C43 C42 C41 -0.8(8) . . . . ?
C47 C48 C49 C50 -1.4(8) . . . . ?
C43 C44 C45 C40 1.4(8) . . . . ?
C16 C15 C14 C13 0.3(7) . . . . ?
C18 P2 C24 C25 30.1(5) . . . . ?
C18 P2 C24 C01K -158.4(4) . . . . ?
C18 P2 C29 N2 -85.3(4) . . . . ?
C18 P2 C29 C30 94.1(5) . . . . ?
C18 C23 C22 C21 -0.9(8) . . . . ?
C33 N2 C29 P2 179.0(3) . . . . ?
C33 N2 C29 C30 -0.4(7) . . . . ?
C11 C12 C7 P1 -175.3(4) . . . . ?
C11 C12 C7 C8 -0.5(7) . . . . ?
C11 C10 C9 C8 -0.7(8) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C39 C34 C35 C36 -3.1(8) . . . . ?
C48 C47 C46 P3 -175.0(4) . . . . ?
C48 C47 C46 N3 1.7(8) . . . . ?
C23 C18 C19 C20 -0.3(7) . . . . ?
C27 C28 C01K C24 2.0(9) . . . . ?
C10 C9 C8 C7 -0.1(8) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C46 P3 C40 C41 120.8(4) . . . . ?
C46 P3 C40 C45 -65.5(4) . . . . ?
C46 P3 C34 C39 -41.5(4) . . . . ?
C46 P3 C34 C35 142.1(4) . . . . ?
C46 N3 C50 C49 0.2(7) . . . . ?
C46 C47 C48 C49 0.0(8) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
C01K C24 C25 C26 0.5(8) . . . . ?
C01K C28 C27 C26 1.3(9) . . . . ?
C34 P3 C40 C41 16.6(5) . . . . ?
C34 P3 C40 C45 -169.7(4) . . . . ?
C34 P3 C46 N3 -83.3(4) . . . . ?
C34 P3 C46 C47 93.7(5) . . . . ?
C34 C39 C38 C37 -0.6(9) . . . . ?
C1 P1 C13 N1 -84.3(4) . . . . ?
C1 P1 C13 C14 90.8(4) . . . . ?
C1 P1 C7 C12 -175.9(4) . . . . ?
C1 P1 C7 C8 9.5(5) . . . . ?
C1 C6 C5 C4 -0.3(8) . . . . ?
C36 C37 C38 C39 -1.3(9) . . . . ?
C35 C36 C37 C38 1.0(9) . . . . ?
C37 C36 C35 C34 1.3(9) . . . . ?
C45 C40 C41 C42 1.2(7) . . . . ?
C45 C44 C43 C42 0.0(8) . . . . ?
C38 C39 C34 P3 -173.5(4) . . . . ?
C38 C39 C34 C35 2.8(8) . . . . ?

_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
;
