# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_exp_3970_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2ft15h
_database_code_depnum_ccdc_archive 'CCDC 2258386'
loop_
_audit_author_name
_audit_author_address
'Zhang Weijie'
;WuYi University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H51 Cu3 I3 N3 P3'
_chemical_formula_sum            'C60 H51 Cu3 I3 N3 P3'
_chemical_formula_weight         1478.27
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   29.6215(17)
_cell_length_b                   16.6994(4)
_cell_length_c                   28.2794(18)
_cell_angle_alpha                90
_cell_angle_beta                 123.011(8)
_cell_angle_gamma                90
_cell_volume                     11730.5(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10046
_cell_measurement_temperature    299.0(6)
_cell_measurement_theta_max      75.0720
_cell_measurement_theta_min      4.1200
_shelx_estimated_absorpt_T_max   0.320
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    14.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38713
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         4.104
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -53.00   0.50   22.39    --  -47.58 116.00-174.00   56
  2  ω   -115.00 -55.00   0.50   22.39    --  -47.58 168.00 -29.00  120
  3  ω    -41.00  -7.00   0.50   22.39    --  -47.58 116.00-174.00   68
  4  ω     73.00 111.00   0.50   22.39    --   47.58 168.00 -29.00   76
  5  ω     35.00  60.00   0.50   22.39    --   47.58-116.00  97.00   50
  6  ω   -110.00 -74.00   0.50   89.56    --  -91.75 168.00 -29.00   72
  7  ω    -68.00 -26.00   0.50   89.56    --  -91.75 116.00-174.00   84
  8  ω    103.00 171.00   0.50   89.56    --  108.86 116.00-174.00  136
  9  ω     87.00 114.00   0.50   89.56    --  108.86-168.00 -47.00   54
 10  ω    -24.00  12.00   0.50   22.39    --  -47.58  19.00-150.00   72
 11  ω    -13.00  24.00   0.50   22.39    --   47.58 -19.00  30.00   74
 12  ω    -23.00  26.00   0.50   22.39    --   47.58 -19.00 -30.00   98
 13  ω    -54.00 -20.00   0.50   89.56    --  -91.75  57.00-150.00   68
 14  ω    -54.00 -21.00   0.50   89.56    --  -91.75  57.00  60.00   66
 15  ω    -66.00 -19.00   0.50   89.56    --  -91.75  57.00 150.00   94
 16  ω   -115.00 -90.00   0.50   89.56    --  -91.75-168.00 -47.00   50
 17  ω   -156.00-111.00   0.50   89.56    --  -91.75 -99.00 -60.00   90
 18  ω    -54.00 -22.00   0.50   89.56    --  -91.75 125.00 -90.00   64
 19  ω   -153.00 -78.00   0.50   89.56    --  -91.75 -57.00   0.00  150
 20  ω    -62.00 -19.00   0.50   89.56    --  -91.75  57.00 -30.00   86
 21  ω    -46.00 -20.00   0.50   89.56    --  -91.75 125.00-120.00   52
 22  ω    -60.00 -22.00   0.50   89.56    --  -91.75  57.00-180.00   76
 23  ω    -82.00 -52.00   0.50   89.56    --  -91.75 125.00-120.00   60
 24  ω     40.00 102.00   0.50   89.56    --  108.86 -99.00-120.00  124
 25  ω     42.00 105.00   0.50   89.56    --  108.86 -77.00  90.00  126
 26  ω     39.00  66.00   0.50   89.56    --  108.86 -57.00 150.00   54
 27  ω     38.00  63.00   0.50   89.56    --  108.86 -57.00-120.00   50
 28  ω     41.00 104.00   0.50   89.56    --  108.86 -99.00   0.00  126
 29  ω     41.00  66.00   0.50   89.56    --  108.86 -57.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0376243000
_diffrn_orient_matrix_UB_12      0.0165689000
_diffrn_orient_matrix_UB_13      -0.0636352000
_diffrn_orient_matrix_UB_21      -0.0400490000
_diffrn_orient_matrix_UB_22      0.0421545000
_diffrn_orient_matrix_UB_23      0.0105405000
_diffrn_orient_matrix_UB_31      0.0287487000
_diffrn_orient_matrix_UB_32      0.0803266000
_diffrn_orient_matrix_UB_33      0.0076183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6178
_reflns_number_total             10082
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10082
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.060
_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)+(0.0827P)²+1.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C020) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C016) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.500000 0.61683(3) 0.250000 0.06611(19) Uani 1 2 d S T P . .
I002 I 0.33971(2) 0.88731(2) 0.42168(2) 0.06913(16) Uani 1 1 d . . . . .
I003 I 0.500000 0.88939(3) 0.250000 0.0729(2) Uani 1 2 d S T P . .
I004 I 0.34438(2) 0.62154(2) 0.41914(2) 0.07824(18) Uani 1 1 d . . . . .
Cu05 Cu 0.53170(4) 0.75480(5) 0.30760(4) 0.0639(3) Uani 1 1 d . . . . .
Cu06 Cu 0.28602(4) 0.75146(5) 0.40023(4) 0.0639(3) Uani 1 1 d . . . . .
Cu07 Cu 0.39977(4) 0.75559(5) 0.45070(4) 0.0644(3) Uani 1 1 d . . . . .
P008 P 0.21286(7) 0.75380(9) 0.31190(8) 0.0601(4) Uani 1 1 d . . . . .
P009 P 0.47071(7) 0.76146(10) 0.54094(8) 0.0635(4) Uani 1 1 d . . . . .
P00A P 0.61963(7) 0.73882(9) 0.37247(8) 0.0650(4) Uani 1 1 d . . . . .
N00B N 0.4865(2) 0.7578(3) 0.3448(2) 0.0644(14) Uani 1 1 d . . . . .
N00C N 0.4293(2) 0.7578(3) 0.3976(2) 0.0660(14) Uani 1 1 d . . . . .
N00D N 0.2655(2) 0.7494(3) 0.4612(2) 0.0651(14) Uani 1 1 d . . . . .
C00E C 0.4595(3) 0.8180(4) 0.5884(3) 0.0698(18) Uani 1 1 d . . . . .
C00F C 0.6239(3) 0.6761(4) 0.4281(3) 0.0706(19) Uani 1 1 d . . . . .
C00G C 0.5000(3) 0.6684(4) 0.5785(3) 0.0637(17) Uani 1 1 d . . . . .
C00H C 0.2198(3) 0.8008(4) 0.2583(3) 0.0647(17) Uani 1 1 d . . . . .
C00I C 0.1796(3) 0.8490(5) 0.2153(3) 0.090(2) Uani 1 1 d . . . . .
H00I H 0.147416 0.857131 0.212966 0.108 Uiso 1 1 calc R U . . .
C00J C 0.4622(3) 0.8227(4) 0.3480(3) 0.079(2) Uani 1 1 d . . . . .
H00J H 0.463992 0.869966 0.331699 0.095 Uiso 1 1 calc R U . . .
C00K C 0.4098(3) 0.8177(4) 0.5799(3) 0.079(2) Uani 1 1 d . . . . .
H00K H 0.382093 0.789032 0.549885 0.094 Uiso 1 1 calc R U . . .
C00L C 0.5809(3) 0.7873(5) 0.5806(3) 0.080(2) Uani 1 1 d . . . . .
H00L H 0.588996 0.742262 0.603230 0.096 Uiso 1 1 calc R U . . .
C00M C 0.6099(3) 0.5959(4) 0.4159(4) 0.083(2) Uani 1 1 d . . . . .
H00M H 0.603198 0.574467 0.382295 0.099 Uiso 1 1 calc R U . . .
C00N C 0.1585(3) 0.8100(4) 0.3086(3) 0.0662(17) Uani 1 1 d . . . . .
C00O C 0.4526(3) 0.6924(4) 0.3935(3) 0.075(2) Uani 1 1 d . . . . .
H00O H 0.449407 0.644580 0.408355 0.090 Uiso 1 1 calc R U . . .
C00P C 0.5132(3) 0.6098(4) 0.5529(3) 0.081(2) Uani 1 1 d . . . . .
H00P H 0.505388 0.618620 0.516658 0.097 Uiso 1 1 calc R U . . .
C00Q C 0.5278(3) 0.8126(4) 0.5460(3) 0.0699(18) Uani 1 1 d . . . . .
C00R C 0.6575(3) 0.8283(4) 0.4090(3) 0.078(2) Uani 1 1 d . . . . .
C00S C 0.2761(3) 0.6879(4) 0.4964(3) 0.079(2) Uani 1 1 d . . . . .
H00S H 0.294984 0.643897 0.495656 0.095 Uiso 1 1 calc R U . . .
C00T C 0.1838(3) 0.6552(4) 0.2837(3) 0.0667(18) Uani 1 1 d . . . . .
C00U C 0.1833(3) 0.5993(4) 0.3189(4) 0.086(2) Uani 1 1 d . . . . .
H00U H 0.198869 0.612060 0.356734 0.103 Uiso 1 1 calc R U . . .
C00V C 0.2402(3) 0.8114(4) 0.4668(3) 0.080(2) Uani 1 1 d . . . . .
H00V H 0.233434 0.856395 0.444431 0.096 Uiso 1 1 calc R U . . .
C00W C 0.4347(3) 0.8227(4) 0.3742(3) 0.080(2) Uani 1 1 d . . . . .
H00W H 0.419214 0.870273 0.375611 0.096 Uiso 1 1 calc R U . . .
C00X C 0.6601(3) 0.6851(4) 0.3523(4) 0.076(2) Uani 1 1 d . . . . .
C00Y C 0.7104(4) 0.8418(5) 0.4254(4) 0.100(3) Uani 1 1 d . . . . .
H00Y H 0.728593 0.803436 0.418123 0.120 Uiso 1 1 calc R U . . .
C00Z C 0.1114(3) 0.7761(5) 0.2980(4) 0.088(2) Uani 1 1 d . . . . .
H00Z H 0.104013 0.722549 0.287652 0.106 Uiso 1 1 calc R U . . .
C010 C 0.4813(3) 0.6926(4) 0.3680(3) 0.076(2) Uani 1 1 d . . . . .
H010 H 0.497613 0.645467 0.367239 0.091 Uiso 1 1 calc R U . . .
C011 C 0.6218(3) 0.8292(5) 0.5813(4) 0.091(2) Uani 1 1 d . . . . .
H011 H 0.657403 0.812536 0.604641 0.109 Uiso 1 1 calc R U . . .
C012 C 0.1877(4) 0.8846(6) 0.1763(4) 0.108(3) Uani 1 1 d . . . . .
H012 H 0.160110 0.914774 0.147298 0.130 Uiso 1 1 calc R U . . .
C013 C 0.4995(4) 0.8628(6) 0.6326(4) 0.108(3) Uani 1 1 d . . . . .
H013 H 0.533857 0.864195 0.639310 0.129 Uiso 1 1 calc R U . . .
C014 C 0.6059(4) 0.5482(5) 0.4526(4) 0.100(3) Uani 1 1 d . . . . .
H014 H 0.596333 0.494726 0.443634 0.120 Uiso 1 1 calc R U . . .
C015 C 0.2677(3) 0.7924(5) 0.2609(4) 0.095(3) Uani 1 1 d . . . . .
H015 H 0.295663 0.762432 0.289683 0.114 Uiso 1 1 calc R U . . .
C016 C 0.6338(4) 0.7059(5) 0.4776(4) 0.104(3) Uani 1 1 d . U . . .
H016 H 0.643150 0.759509 0.486586 0.124 Uiso 1 1 calc R U . . .
C017 C 0.5128(3) 0.6527(5) 0.6323(4) 0.083(2) Uani 1 1 d . . . . .
H017 H 0.504845 0.690806 0.650751 0.100 Uiso 1 1 calc R U . . .
C018 C 0.1294(4) 0.9361(5) 0.3250(4) 0.100(3) Uani 1 1 d . . . . .
H018 H 0.135000 0.990668 0.332564 0.120 Uiso 1 1 calc R U . . .
C019 C 0.0839(4) 0.9009(6) 0.3166(4) 0.103(3) Uani 1 1 d . . . . .
H019 H 0.059417 0.930651 0.320153 0.123 Uiso 1 1 calc R U . . .
C01A C 0.5376(4) 0.5396(4) 0.5799(4) 0.093(3) Uani 1 1 d . . . . .
H01A H 0.545882 0.501316 0.561933 0.112 Uiso 1 1 calc R U . . .
C01B C 0.1672(3) 0.8912(4) 0.3224(4) 0.087(2) Uani 1 1 d . . . . .
H01B H 0.198776 0.915318 0.330039 0.104 Uiso 1 1 calc R U . . .
C01C C 0.0749(4) 0.8219(6) 0.3028(4) 0.107(3) Uani 1 1 d . . . . .
H01C H 0.043657 0.798007 0.296477 0.129 Uiso 1 1 calc R U . . .
C01D C 0.6095(4) 0.8949(5) 0.5476(5) 0.110(3) Uani 1 1 d . . . . .
H01D H 0.637046 0.922526 0.548104 0.131 Uiso 1 1 calc R U . . .
C01E C 0.6313(4) 0.8873(4) 0.4209(4) 0.100(3) Uani 1 1 d . . . . .
H01E H 0.595662 0.879881 0.409573 0.120 Uiso 1 1 calc R U . . .
C01F C 0.6580(5) 0.9556(5) 0.4492(4) 0.122(4) Uani 1 1 d . . . . .
H01F H 0.640584 0.993923 0.457510 0.147 Uiso 1 1 calc R U . . .
C01G C 0.5165(3) 0.8792(4) 0.5123(4) 0.097(3) Uani 1 1 d . . . . .
H01G H 0.481030 0.896283 0.488781 0.116 Uiso 1 1 calc R U . . .
C01H C 0.3998(4) 0.8600(5) 0.6158(4) 0.099(3) Uani 1 1 d . . . . .
H01H H 0.365765 0.858154 0.610159 0.118 Uiso 1 1 calc R U . . .
C01I C 0.5497(4) 0.5256(5) 0.6335(4) 0.097(3) Uani 1 1 d . . . . .
H01I H 0.566526 0.478153 0.651910 0.117 Uiso 1 1 calc R U . . .
C01J C 0.4395(5) 0.9041(6) 0.6592(5) 0.109(3) Uani 1 1 d . . . . .
H01J H 0.432823 0.932527 0.683031 0.131 Uiso 1 1 calc R U . . .
C01K C 0.1630(4) 0.6345(5) 0.2275(4) 0.099(3) Uani 1 1 d . . . . .
H01K H 0.163329 0.670964 0.202851 0.119 Uiso 1 1 calc R U . . .
C01L C 0.6716(5) 0.6391(7) 0.2786(6) 0.125(4) Uani 1 1 d . . . . .
H01L H 0.659489 0.638394 0.240535 0.150 Uiso 1 1 calc R U . . .
C01M C 0.7345(4) 0.5995(6) 0.3727(7) 0.133(4) Uani 1 1 d . . . . .
H01M H 0.765084 0.570768 0.398647 0.160 Uiso 1 1 calc R U . . .
C01N C 0.5370(4) 0.5817(5) 0.6596(4) 0.098(3) Uani 1 1 d . . . . .
H01N H 0.544691 0.572151 0.695692 0.117 Uiso 1 1 calc R U . . .
C01O C 0.6424(4) 0.6818(5) 0.2963(4) 0.093(2) Uani 1 1 d . . . . .
H01O H 0.610881 0.708071 0.269749 0.111 Uiso 1 1 calc R U . . .
C01P C 0.1605(4) 0.5249(4) 0.3001(5) 0.109(3) Uani 1 1 d . . . . .
H01P H 0.159045 0.488520 0.324178 0.131 Uiso 1 1 calc R U . . .
C01Q C 0.5577(4) 0.9209(5) 0.5133(5) 0.117(3) Uani 1 1 d . . . . .
H01Q H 0.550054 0.965942 0.490802 0.140 Uiso 1 1 calc R U . . .
C01R C 0.1396(4) 0.5058(6) 0.2438(5) 0.133(4) Uani 1 1 d . . . . .
H01R H 0.123834 0.455922 0.230005 0.160 Uiso 1 1 calc R U . . .
C01S C 0.7171(6) 0.5989(7) 0.3162(8) 0.140(5) Uani 1 1 d . . . . .
H01S H 0.736371 0.571277 0.304212 0.168 Uiso 1 1 calc R U . . .
C01T C 0.7064(4) 0.6428(5) 0.3906(4) 0.102(3) Uani 1 1 d . . . . .
H01T H 0.718800 0.643546 0.428711 0.122 Uiso 1 1 calc R U . . .
C01U C 0.2738(4) 0.8284(6) 0.2207(5) 0.119(3) Uani 1 1 d . . . . .
H01U H 0.305406 0.819646 0.221836 0.143 Uiso 1 1 calc R U . . .
C01V C 0.2350(5) 0.8764(6) 0.1795(5) 0.110(3) Uani 1 1 d . . . . .
H01V H 0.240685 0.902814 0.154184 0.132 Uiso 1 1 calc R U . . .
C01W C 0.4881(5) 0.9059(6) 0.6670(4) 0.120(3) Uani 1 1 d . . . . .
H01W H 0.515133 0.936621 0.696195 0.144 Uiso 1 1 calc R U . . .
C01X C 0.1418(4) 0.5580(6) 0.2095(4) 0.122(3) Uani 1 1 d . U . . .
H01X H 0.128942 0.542978 0.172574 0.146 Uiso 1 1 calc R U . . .
C01Y C 0.6159(5) 0.5780(6) 0.5021(5) 0.118(3) Uani 1 1 d . U . . .
H01Y H 0.613092 0.545187 0.526987 0.142 Uiso 1 1 calc R U . . .
C01Z C 0.7116(6) 0.9679(6) 0.4656(5) 0.143(5) Uani 1 1 d . . . . .
H01Z H 0.729936 1.013825 0.485293 0.171 Uiso 1 1 calc R U . . .
C020 C 0.6299(5) 0.6564(6) 0.5149(5) 0.133(4) Uani 1 1 d . U . . .
H020 H 0.637007 0.677082 0.548854 0.159 Uiso 1 1 calc R U . . .
C021 C 0.7360(5) 0.9122(7) 0.4525(5) 0.135(4) Uani 1 1 d . . . . .
H021 H 0.770936 0.921419 0.461919 0.162 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Cu05 2.6790(10) . ?
I001 Cu05 2.6791(10) 2_655 ?
I002 Cu06 2.6444(9) . ?
I002 Cu07 2.6620(10) . ?
I003 Cu05 2.6308(10) . ?
I003 Cu05 2.6307(10) 2_655 ?
I004 Cu06 2.6409(10) . ?
I004 Cu07 2.6277(10) . ?
Cu05 P00A 2.239(2) . ?
Cu05 N00B 2.107(6) . ?
Cu06 P008 2.245(2) . ?
Cu06 N00D 2.117(6) . ?
Cu07 P009 2.257(2) . ?
Cu07 N00C 2.111(6) . ?
P008 C00H 1.816(7) . ?
P008 C00N 1.820(7) . ?
P008 C00T 1.827(6) . ?
P009 C00E 1.814(7) . ?
P009 C00G 1.814(7) . ?
P009 C00Q 1.830(7) . ?
P00A C00F 1.836(7) . ?
P00A C00R 1.816(7) . ?
P00A C00X 1.819(8) . ?
N00B C00J 1.330(8) . ?
N00B C010 1.323(8) . ?
N00C C00O 1.331(8) . ?
N00C C00W 1.324(8) . ?
N00D C00S 1.342(8) . ?
N00D C00V 1.336(8) . ?
C00E C00K 1.357(10) . ?
C00E C013 1.382(11) . ?
C00F C00M 1.389(10) . ?
C00F C016 1.358(10) . ?
C00G C00P 1.394(9) . ?
C00G C017 1.379(10) . ?
C00H C00I 1.402(10) . ?
C00H C015 1.387(10) . ?
C00I H00I 0.9300 . ?
C00I C012 1.381(11) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.366(10) . ?
C00K H00K 0.9300 . ?
C00K C01H 1.395(11) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.389(10) . ?
C00L C011 1.391(10) . ?
C00M H00M 0.9300 . ?
C00M C014 1.363(11) . ?
C00N C00Z 1.380(10) . ?
C00N C01B 1.396(10) . ?
C00O H00O 0.9300 . ?
C00O C010 1.383(10) . ?
C00P H00P 0.9300 . ?
C00P C01A 1.371(10) . ?
C00Q C01G 1.382(10) . ?
C00R C00Y 1.387(12) . ?
C00R C01E 1.404(11) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.369(10) 7_566 ?
C00T C00U 1.370(10) . ?
C00T C01K 1.400(10) . ?
C00U H00U 0.9300 . ?
C00U C01P 1.375(10) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X C01O 1.373(11) . ?
C00X C01T 1.392(11) . ?
C00Y H00Y 0.9300 . ?
C00Y C021 1.383(12) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.389(11) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01D 1.367(12) . ?
C012 H012 0.9300 . ?
C012 C01V 1.363(13) . ?
C013 H013 0.9300 . ?
C013 C01W 1.389(12) . ?
C014 H014 0.9300 . ?
C014 C01Y 1.359(13) . ?
C015 H015 0.9300 . ?
C015 C01U 1.382(12) . ?
C016 H016 0.9300 . ?
C016 C020 1.394(13) . ?
C017 H017 0.9300 . ?
C017 C01N 1.383(11) . ?
C018 H018 0.9300 . ?
C018 C019 1.367(13) . ?
C018 C01B 1.382(11) . ?
C019 H019 0.9300 . ?
C019 C01C 1.361(12) . ?
C01A H01A 0.9300 . ?
C01A C01I 1.373(11) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01Q 1.364(13) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.370(12) . ?
C01F H01F 0.9300 . ?
C01F C01Z 1.404(17) . ?
C01G H01G 0.9300 . ?
C01G C01Q 1.394(12) . ?
C01H H01H 0.9300 . ?
C01H C01J 1.363(13) . ?
C01I H01I 0.9300 . ?
C01I C01N 1.367(12) . ?
C01J H01J 0.9300 . ?
C01J C01W 1.333(14) . ?
C01K H01K 0.9300 . ?
C01K C01X 1.391(12) . ?
C01L H01L 0.9300 . ?
C01L C01O 1.406(12) . ?
C01L C01S 1.355(16) . ?
C01M H01M 0.9300 . ?
C01M C01S 1.386(16) . ?
C01M C01T 1.390(14) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01R 1.396(14) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01X 1.333(14) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01V 1.366(13) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C020 1.362(14) . ?
C01Z H01Z 0.9300 . ?
C01Z C021 1.348(17) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu05 I001 Cu05 61.36(4) . 2_655 ?
Cu06 I002 Cu07 65.12(3) . . ?
Cu05 I003 Cu05 62.61(4) 2_655 . ?
Cu07 I004 Cu06 65.64(3) . . ?
I003 Cu05 I001 118.01(4) . . ?
P00A Cu05 I001 105.16(5) . . ?
P00A Cu05 I003 118.20(6) . . ?
N00B Cu05 I001 102.50(14) . . ?
N00B Cu05 I003 100.30(14) . . ?
N00B Cu05 P00A 111.50(17) . . ?
I004 Cu06 I002 114.38(4) . . ?
P008 Cu06 I002 109.61(5) . . ?
P008 Cu06 I004 111.60(5) . . ?
N00D Cu06 I002 103.34(14) . . ?
N00D Cu06 I004 105.56(15) . . ?
N00D Cu06 P008 112.03(17) . . ?
I004 Cu07 I002 114.23(4) . . ?
P009 Cu07 I002 111.53(5) . . ?
P009 Cu07 I004 116.46(6) . . ?
N00C Cu07 I002 103.44(14) . . ?
N00C Cu07 I004 101.40(15) . . ?
N00C Cu07 P009 108.19(17) . . ?
C00H P008 Cu06 117.2(2) . . ?
C00H P008 C00N 103.5(3) . . ?
C00H P008 C00T 105.5(3) . . ?
C00N P008 Cu06 110.9(2) . . ?
C00N P008 C00T 104.3(3) . . ?
C00T P008 Cu06 114.2(2) . . ?
C00E P009 Cu07 115.2(2) . . ?
C00E P009 C00G 103.6(3) . . ?
C00E P009 C00Q 103.5(3) . . ?
C00G P009 Cu07 118.6(2) . . ?
C00G P009 C00Q 103.1(3) . . ?
C00Q P009 Cu07 111.1(2) . . ?
C00F P00A Cu05 106.0(2) . . ?
C00R P00A Cu05 116.8(3) . . ?
C00R P00A C00F 104.5(3) . . ?
C00R P00A C00X 106.0(4) . . ?
C00X P00A Cu05 118.2(3) . . ?
C00X P00A C00F 103.8(3) . . ?
C00J N00B Cu05 124.6(4) . . ?
C010 N00B Cu05 120.3(4) . . ?
C010 N00B C00J 115.1(6) . . ?
C00O N00C Cu07 118.8(4) . . ?
C00W N00C Cu07 125.5(5) . . ?
C00W N00C C00O 114.8(6) . . ?
C00S N00D Cu06 124.1(5) . . ?
C00V N00D Cu06 120.7(5) . . ?
C00V N00D C00S 115.2(6) . . ?
C00K C00E P009 119.1(6) . . ?
C00K C00E C013 118.3(7) . . ?
C013 C00E P009 122.6(6) . . ?
C00M C00F P00A 117.7(6) . . ?
C016 C00F P00A 123.3(6) . . ?
C016 C00F C00M 118.5(7) . . ?
C00P C00G P009 118.5(6) . . ?
C017 C00G P009 124.4(5) . . ?
C017 C00G C00P 117.0(6) . . ?
C00I C00H P008 123.0(6) . . ?
C015 C00H P008 119.3(6) . . ?
C015 C00H C00I 117.7(7) . . ?
C00H C00I H00I 119.8 . . ?
C012 C00I C00H 120.3(8) . . ?
C012 C00I H00I 119.8 . . ?
N00B C00J H00J 118.6 . . ?
N00B C00J C00W 122.7(6) . . ?
C00W C00J H00J 118.6 . . ?
C00E C00K H00K 119.7 . . ?
C00E C00K C01H 120.7(8) . . ?
C01H C00K H00K 119.7 . . ?
C00Q C00L H00L 120.0 . . ?
C00Q C00L C011 120.0(8) . . ?
C011 C00L H00L 120.0 . . ?
C00F C00M H00M 119.6 . . ?
C014 C00M C00F 120.8(8) . . ?
C014 C00M H00M 119.6 . . ?
C00Z C00N P008 124.2(5) . . ?
C00Z C00N C01B 117.9(7) . . ?
C01B C00N P008 117.7(6) . . ?
N00C C00O H00O 118.7 . . ?
N00C C00O C010 122.5(6) . . ?
C010 C00O H00O 118.7 . . ?
C00G C00P H00P 119.3 . . ?
C01A C00P C00G 121.4(8) . . ?
C01A C00P H00P 119.3 . . ?
C00L C00Q P009 123.8(6) . . ?
C01G C00Q P009 117.0(6) . . ?
C01G C00Q C00L 119.2(7) . . ?
C00Y C00R P00A 124.0(7) . . ?
C00Y C00R C01E 118.5(7) . . ?
C01E C00R P00A 117.5(7) . . ?
N00D C00S H00S 119.3 . . ?
N00D C00S C00V 121.4(6) . 7_566 ?
C00V C00S H00S 119.3 7_566 . ?
C00U C00T P008 119.1(6) . . ?
C00U C00T C01K 118.9(7) . . ?
C01K C00T P008 121.9(6) . . ?
C00T C00U H00U 118.9 . . ?
C00T C00U C01P 122.2(9) . . ?
C01P C00U H00U 118.9 . . ?
N00D C00V C00S 123.3(6) . 7_566 ?
N00D C00V H00V 118.3 . . ?
C00S C00V H00V 118.3 7_566 . ?
N00C C00W C00J 122.8(6) . . ?
N00C C00W H00W 118.6 . . ?
C00J C00W H00W 118.6 . . ?
C01O C00X P00A 118.7(6) . . ?
C01O C00X C01T 118.1(8) . . ?
C01T C00X P00A 123.0(7) . . ?
C00R C00Y H00Y 119.9 . . ?
C021 C00Y C00R 120.1(10) . . ?
C021 C00Y H00Y 119.9 . . ?
C00N C00Z H00Z 119.9 . . ?
C00N C00Z C01C 120.3(8) . . ?
C01C C00Z H00Z 119.9 . . ?
N00B C010 C00O 122.1(6) . . ?
N00B C010 H010 118.9 . . ?
C00O C010 H010 118.9 . . ?
C00L C011 H011 120.2 . . ?
C01D C011 C00L 119.6(8) . . ?
C01D C011 H011 120.2 . . ?
C00I C012 H012 119.2 . . ?
C01V C012 C00I 121.6(9) . . ?
C01V C012 H012 119.2 . . ?
C00E C013 H013 120.0 . . ?
C00E C013 C01W 119.9(9) . . ?
C01W C013 H013 120.0 . . ?
C00M C014 H014 119.6 . . ?
C01Y C014 C00M 120.7(8) . . ?
C01Y C014 H014 119.6 . . ?
C00H C015 H015 120.0 . . ?
C01U C015 C00H 120.1(8) . . ?
C01U C015 H015 120.0 . . ?
C00F C016 H016 119.9 . . ?
C00F C016 C020 120.1(9) . . ?
C020 C016 H016 119.9 . . ?
C00G C017 H017 119.1 . . ?
C00G C017 C01N 121.7(8) . . ?
C01N C017 H017 119.1 . . ?
C019 C018 H018 119.8 . . ?
C019 C018 C01B 120.5(8) . . ?
C01B C018 H018 119.8 . . ?
C018 C019 H019 120.3 . . ?
C01C C019 C018 119.3(8) . . ?
C01C C019 H019 120.3 . . ?
C00P C01A H01A 119.9 . . ?
C00P C01A C01I 120.2(8) . . ?
C01I C01A H01A 119.9 . . ?
C00N C01B H01B 119.6 . . ?
C018 C01B C00N 120.8(8) . . ?
C018 C01B H01B 119.6 . . ?
C00Z C01C H01C 119.4 . . ?
C019 C01C C00Z 121.2(9) . . ?
C019 C01C H01C 119.4 . . ?
C011 C01D H01D 119.3 . . ?
C01Q C01D C011 121.4(8) . . ?
C01Q C01D H01D 119.3 . . ?
C00R C01E H01E 119.8 . . ?
C01F C01E C00R 120.3(10) . . ?
C01F C01E H01E 119.8 . . ?
C01E C01F H01F 119.9 . . ?
C01E C01F C01Z 120.3(11) . . ?
C01Z C01F H01F 119.9 . . ?
C00Q C01G H01G 119.8 . . ?
C00Q C01G C01Q 120.4(8) . . ?
C01Q C01G H01G 119.8 . . ?
C00K C01H H01H 119.8 . . ?
C01J C01H C00K 120.4(9) . . ?
C01J C01H H01H 119.8 . . ?
C01A C01I H01I 120.1 . . ?
C01N C01I C01A 119.8(8) . . ?
C01N C01I H01I 120.1 . . ?
C01H C01J H01J 120.4 . . ?
C01W C01J C01H 119.1(9) . . ?
C01W C01J H01J 120.4 . . ?
C00T C01K H01K 120.8 . . ?
C01X C01K C00T 118.3(9) . . ?
C01X C01K H01K 120.8 . . ?
C01O C01L H01L 119.6 . . ?
C01S C01L H01L 119.6 . . ?
C01S C01L C01O 120.8(12) . . ?
C01S C01M H01M 119.9 . . ?
C01S C01M C01T 120.2(11) . . ?
C01T C01M H01M 119.9 . . ?
C017 C01N H01N 120.1 . . ?
C01I C01N C017 119.9(8) . . ?
C01I C01N H01N 120.1 . . ?
C00X C01O C01L 120.7(10) . . ?
C00X C01O H01O 119.7 . . ?
C01L C01O H01O 119.7 . . ?
C00U C01P H01P 121.1 . . ?
C00U C01P C01R 117.8(9) . . ?
C01R C01P H01P 121.1 . . ?
C01D C01Q C01G 119.3(8) . . ?
C01D C01Q H01Q 120.3 . . ?
C01G C01Q H01Q 120.3 . . ?
C01P C01R H01R 119.5 . . ?
C01X C01R C01P 120.9(9) . . ?
C01X C01R H01R 119.5 . . ?
C01L C01S C01M 119.2(11) . . ?
C01L C01S H01S 120.4 . . ?
C01M C01S H01S 120.4 . . ?
C00X C01T H01T 119.6 . . ?
C01M C01T C00X 120.8(11) . . ?
C01M C01T H01T 119.6 . . ?
C015 C01U H01U 119.0 . . ?
C01V C01U C015 122.0(9) . . ?
C01V C01U H01U 119.0 . . ?
C012 C01V C01U 118.1(9) . . ?
C012 C01V H01V 120.9 . . ?
C01U C01V H01V 120.9 . . ?
C013 C01W H01W 119.2 . . ?
C01J C01W C013 121.5(9) . . ?
C01J C01W H01W 119.2 . . ?
C01K C01X H01X 119.2 . . ?
C01R C01X C01K 121.7(10) . . ?
C01R C01X H01X 119.2 . . ?
C014 C01Y H01Y 120.4 . . ?
C014 C01Y C020 119.3(9) . . ?
C020 C01Y H01Y 120.4 . . ?
C01F C01Z H01Z 120.4 . . ?
C021 C01Z C01F 119.2(9) . . ?
C021 C01Z H01Z 120.4 . . ?
C016 C020 H020 119.7 . . ?
C01Y C020 C016 120.6(10) . . ?
C01Y C020 H020 119.7 . . ?
C00Y C021 H021 119.2 . . ?
C01Z C021 C00Y 121.6(11) . . ?
C01Z C021 H021 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu05 P00A C00F C00M 71.3(6) . . . . ?
Cu05 P00A C00F C016 -100.8(7) . . . . ?
Cu05 P00A C00R C00Y -144.1(6) . . . . ?
Cu05 P00A C00R C01E 35.7(7) . . . . ?
Cu05 P00A C00X C01O 23.5(7) . . . . ?
Cu05 P00A C00X C01T -152.4(6) . . . . ?
Cu05 N00B C00J C00W -177.7(6) . . . . ?
Cu05 N00B C010 C00O 179.1(6) . . . . ?
Cu06 P008 C00H C00I -140.4(6) . . . . ?
Cu06 P008 C00H C015 36.5(7) . . . . ?
Cu06 P008 C00N C00Z -111.5(7) . . . . ?
Cu06 P008 C00N C01B 62.7(6) . . . . ?
Cu06 P008 C00T C00U 37.4(7) . . . . ?
Cu06 P008 C00T C01K -141.2(6) . . . . ?
Cu06 N00D C00S C00V -177.1(6) . . . 7_566 ?
Cu06 N00D C00V C00S 177.0(6) . . . 7_566 ?
Cu07 P009 C00E C00K 33.4(7) . . . . ?
Cu07 P009 C00E C013 -145.4(7) . . . . ?
Cu07 P009 C00G C00P 50.2(6) . . . . ?
Cu07 P009 C00G C017 -133.2(6) . . . . ?
Cu07 P009 C00Q C00L -138.6(6) . . . . ?
Cu07 P009 C00Q C01G 40.1(7) . . . . ?
Cu07 N00C C00O C010 -168.2(6) . . . . ?
Cu07 N00C C00W C00J 168.8(6) . . . . ?
P008 C00H C00I C012 178.7(7) . . . . ?
P008 C00H C015 C01U -179.4(7) . . . . ?
P008 C00N C00Z C01C 172.4(7) . . . . ?
P008 C00N C01B C018 -175.0(7) . . . . ?
P008 C00T C00U C01P 177.9(7) . . . . ?
P008 C00T C01K C01X 179.6(8) . . . . ?
P009 C00E C00K C01H 179.5(6) . . . . ?
P009 C00E C013 C01W 179.0(8) . . . . ?
P009 C00G C00P C01A 177.2(7) . . . . ?
P009 C00G C017 C01N -177.4(7) . . . . ?
P009 C00Q C01G C01Q -179.3(8) . . . . ?
P00A C00F C00M C014 -172.1(6) . . . . ?
P00A C00F C016 C020 172.1(8) . . . . ?
P00A C00R C00Y C021 179.3(7) . . . . ?
P00A C00R C01E C01F 178.9(7) . . . . ?
P00A C00X C01O C01L -178.2(7) . . . . ?
P00A C00X C01T C01M 176.8(7) . . . . ?
N00B C00J C00W N00C -1.2(14) . . . . ?
N00C C00O C010 N00B -1.7(13) . . . . ?
C00E P009 C00G C00P 179.3(6) . . . . ?
C00E P009 C00G C017 -4.0(7) . . . . ?
C00E P009 C00Q C00L 97.1(7) . . . . ?
C00E P009 C00Q C01G -84.1(7) . . . . ?
C00E C00K C01H C01J 1.7(13) . . . . ?
C00E C013 C01W C01J 1.2(17) . . . . ?
C00F P00A C00R C00Y 99.1(7) . . . . ?
C00F P00A C00R C01E -81.1(7) . . . . ?
C00F P00A C00X C01O 140.5(6) . . . . ?
C00F P00A C00X C01T -35.4(7) . . . . ?
C00F C00M C014 C01Y -0.4(14) . . . . ?
C00F C016 C020 C01Y -0.5(17) . . . . ?
C00G P009 C00E C00K -97.7(6) . . . . ?
C00G P009 C00E C013 83.5(8) . . . . ?
C00G P009 C00Q C00L -10.6(7) . . . . ?
C00G P009 C00Q C01G 168.2(6) . . . . ?
C00G C00P C01A C01I -0.3(13) . . . . ?
C00G C017 C01N C01I 1.0(13) . . . . ?
C00H P008 C00N C00Z 122.1(7) . . . . ?
C00H P008 C00N C01B -63.8(7) . . . . ?
C00H P008 C00T C00U 167.5(6) . . . . ?
C00H P008 C00T C01K -11.1(7) . . . . ?
C00H C00I C012 C01V -2.3(15) . . . . ?
C00H C015 C01U C01V 3.6(16) . . . . ?
C00I C00H C015 C01U -2.3(13) . . . . ?
C00I C012 C01V C01U 3.3(17) . . . . ?
C00J N00B C010 C00O 0.3(11) . . . . ?
C00K C00E C013 C01W 0.2(14) . . . . ?
C00K C01H C01J C01W -0.4(15) . . . . ?
C00L C00Q C01G C01Q -0.5(13) . . . . ?
C00L C011 C01D C01Q 0.4(15) . . . . ?
C00M C00F C016 C020 0.1(14) . . . . ?
C00M C014 C01Y C020 0.0(16) . . . . ?
C00N P008 C00H C00I -18.0(7) . . . . ?
C00N P008 C00H C015 158.9(6) . . . . ?
C00N P008 C00T C00U -83.9(6) . . . . ?
C00N P008 C00T C01K 97.6(7) . . . . ?
C00N C00Z C01C C019 1.6(15) . . . . ?
C00O N00C C00W C00J -0.2(12) . . . . ?
C00P C00G C017 C01N -0.7(11) . . . . ?
C00P C01A C01I C01N 0.6(14) . . . . ?
C00Q P009 C00E C00K 155.0(6) . . . . ?
C00Q P009 C00E C013 -23.8(8) . . . . ?
C00Q P009 C00G C00P -73.0(6) . . . . ?
C00Q P009 C00G C017 103.6(7) . . . . ?
C00Q C00L C011 C01D -0.4(12) . . . . ?
C00Q C01G C01Q C01D 0.5(15) . . . . ?
C00R P00A C00F C00M -164.8(6) . . . . ?
C00R P00A C00F C016 23.2(8) . . . . ?
C00R P00A C00X C01O -109.8(6) . . . . ?
C00R P00A C00X C01T 74.4(7) . . . . ?
C00R C00Y C021 C01Z 2.6(16) . . . . ?
C00R C01E C01F C01Z 1.1(15) . . . . ?
C00S N00D C00V C00S -2.8(12) . . . 7_566 ?
C00T P008 C00H C00I 91.3(6) . . . . ?
C00T P008 C00H C015 -91.8(7) . . . . ?
C00T P008 C00N C00Z 11.9(8) . . . . ?
C00T P008 C00N C01B -173.9(6) . . . . ?
C00T C00U C01P C01R 2.9(14) . . . . ?
C00T C01K C01X C01R 2.0(16) . . . . ?
C00U C00T C01K C01X 1.1(13) . . . . ?
C00U C01P C01R C01X 0.2(16) . . . . ?
C00V N00D C00S C00V 2.7(12) . . . 7_566 ?
C00W N00C C00O C010 1.6(11) . . . . ?
C00X P00A C00F C00M -53.9(7) . . . . ?
C00X P00A C00F C016 134.0(7) . . . . ?
C00X P00A C00R C00Y -10.1(8) . . . . ?
C00X P00A C00R C01E 169.7(6) . . . . ?
C00Y C00R C01E C01F -1.3(13) . . . . ?
C00Z C00N C01B C018 -0.5(12) . . . . ?
C010 N00B C00J C00W 1.1(12) . . . . ?
C011 C00L C00Q P009 179.2(6) . . . . ?
C011 C00L C00Q C01G 0.5(11) . . . . ?
C011 C01D C01Q C01G -0.4(16) . . . . ?
C013 C00E C00K C01H -1.6(12) . . . . ?
C014 C01Y C020 C016 0.4(18) . . . . ?
C015 C00H C00I C012 1.7(12) . . . . ?
C015 C01U C01V C012 -4.0(17) . . . . ?
C016 C00F C00M C014 0.3(12) . . . . ?
C017 C00G C00P C01A 0.3(11) . . . . ?
C018 C019 C01C C00Z 0.9(15) . . . . ?
C019 C018 C01B C00N 3.0(15) . . . . ?
C01A C01I C01N C017 -1.0(14) . . . . ?
C01B C00N C00Z C01C -1.8(13) . . . . ?
C01B C018 C019 C01C -3.2(15) . . . . ?
C01E C00R C00Y C021 -0.5(13) . . . . ?
C01E C01F C01Z C021 0.9(17) . . . . ?
C01F C01Z C021 C00Y -2.8(18) . . . . ?
C01H C01J C01W C013 -1.1(18) . . . . ?
C01K C00T C00U C01P -3.5(12) . . . . ?
C01O C00X C01T C01M 1.0(12) . . . . ?
C01O C01L C01S C01M 0.7(18) . . . . ?
C01P C01R C01X C01K -2.6(18) . . . . ?
C01S C01L C01O C00X 1.4(15) . . . . ?
C01S C01M C01T C00X 1.1(16) . . . . ?
C01T C00X C01O C01L -2.2(12) . . . . ?
C01T C01M C01S C01L -1.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.098
_oxdiff_exptl_absorpt_empirical_full_min 0.521
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3709_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2ft17k
_database_code_depnum_ccdc_archive 'CCDC 2258388'
loop_
_audit_author_name
_audit_author_address
'Zhang Wei-Jie'
;Wuyi University
China
;
_audit_update_record             
;
2023-04-29 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CIPPC
_chemical_formula_moiety         'C20 H17 Cu I N P, C H Cl3'
_chemical_formula_sum            'C21 H18 Cl3 Cu I N P'
_chemical_formula_weight         612.12
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.82120(10)
_cell_length_b                   12.1444(2)
_cell_length_c                   12.2371(2)
_cell_angle_alpha                74.734(2)
_cell_angle_beta                 69.225(2)
_cell_angle_gamma                83.1210(10)
_cell_volume                     1181.95(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    298.83(10)
_cell_measurement_theta_max      76.9940
_cell_measurement_theta_min      3.9770
_shelx_estimated_absorpt_T_max   0.048
_shelx_estimated_absorpt_T_min   0.048
_exptl_absorpt_coefficient_mu    15.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.475
_diffrn_reflns_theta_min         3.774
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.83(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    102.00 171.00   0.50    0.18    --  108.86  19.00   0.00  138
  2  ω    101.00 178.00   0.50    0.18    --  108.86  38.00-120.00  154
  3  ω     85.00 137.00   0.50    0.18    --  108.86 142.00-115.00  104
  4  ω     95.00 127.00   0.50    0.18    --  108.86 129.00  72.00   64
  5  ω     98.00 164.00   0.50    0.18    --  108.86  38.00 150.00  132
  6  ω    -67.00 -42.00   0.50    0.05    --  -48.55 142.00-115.00   50
  7  ω    -60.00 -35.00   0.50    0.18    --  -91.75 142.00-115.00   50
  8  ω    -51.00 -19.00   0.50    0.18    --  -91.75 125.00  30.00   64
  9  ω    -48.00 -21.00   0.50    0.18    --  -91.75 129.00  72.00   54
 10  ω    -76.00 -51.00   0.50    0.05    --  -48.55 129.00  72.00   50
 11  ω    -47.00 -21.00   0.50    0.18    --  -91.75  57.00 120.00   52
 12  ω    -25.00  25.00   0.50    0.05    --  -48.55  19.00  90.00  100
 13  ω    -25.00  20.00   0.50    0.05    --  -48.55  19.00 -30.00   90
 14  ω    -21.00  26.00   0.50    0.05    --  -48.55  19.00-150.00   94
 15  ω    -23.00  18.00   0.50    0.05    --  -48.55  19.00-180.00   82
 16  ω     79.00 104.00   0.50    0.18    --  108.86 -77.00 -30.00   50
 17  ω     40.00  72.00   0.50    0.18    --  108.86 -77.00 -30.00   64
 18  ω     41.00  66.00   0.50    0.18    --  108.86 -57.00 -90.00   50
 19  ω     36.00  61.00   0.50    0.18    --  108.86 -77.00-120.00   50
 20  ω     38.00  63.00   0.50    0.18    --  108.86 -57.00-180.00   50
 21  ω     37.00  62.00   0.50    0.18    --  108.86 -57.00-120.00   50
 22  ω     78.00 103.00   0.50    0.18    --  108.86 -77.00-120.00   50
 23  ω     37.00  62.00   0.50    0.18    --  108.86 -57.00 150.00   50
 24  ω     41.00  66.00   0.50    0.18    --  108.86 -57.00 120.00   50
 25  ω     58.00 105.00   0.50    0.18    --  108.86 -99.00-120.00   94
 26  ω     85.00 123.00   0.50    0.18    --  108.86-142.00-172.00   76
 27  ω     74.00 105.00   0.50    0.05    --   48.55-142.00-172.00   62
 28  ω     43.00  90.00   0.50    0.05    --   48.55-129.00  -0.00   94
 29  ω     61.00 114.00   0.50    0.18    --  108.86-129.00  -0.00  106
 30  ω     79.00 110.00   0.50    0.18    --  108.86-125.00  30.00   62
 31  ω     72.00 110.00   0.50    0.18    --  108.86-125.00  90.00   76
 32  ω     36.00 112.00   0.50    0.18    --  108.86-125.00 120.00  152
 33  ω     41.00  68.00   0.50    0.18    --  108.86-125.00  90.00   54
 34  ω     62.00 108.00   0.50    0.18    --  108.86-125.00-150.00   92
 35  ω     36.00  97.00   0.50    0.18    --  108.86 -99.00-150.00  122
 36  ω   -118.00 -78.00   0.50    0.05    --  -48.55 -77.00-150.00   80
 37  ω    -71.00 -28.00   0.50    0.05    --  -48.55 -77.00-150.00   86
 38  ω   -108.00 -78.00   0.50    0.18    --  -91.75 -57.00 -90.00   60
 39  ω   -162.00-137.00   0.50    0.18    --  -91.75 -57.00 -90.00   50
 40  ω   -142.00-112.00   0.50    0.18    --  -91.75 -77.00  30.00   60
 41  ω   -109.00 -73.00   0.50    0.18    --  -91.75 -77.00  30.00   72
 42  ω   -155.00 -85.00   0.50    0.18    --  -91.75 -57.00  60.00  140
 43  ω   -116.00 -73.00   0.50    0.05    --  -48.55-129.00  -0.00   86
 44  ω   -113.00 -83.00   0.50    0.18    --  -91.75-129.00  -0.00   60
 45  ω   -159.00-133.00   0.50    0.18    --  -91.75-129.00  -0.00   52
 46  ω   -101.00 -70.00   0.50    0.05    --  -48.55-142.00-172.00   62
 47  ω   -133.00-108.00   0.50    0.18    --  -91.75-142.00-172.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1122855000
_diffrn_orient_matrix_UB_12      0.1062057000
_diffrn_orient_matrix_UB_13      0.0162096000
_diffrn_orient_matrix_UB_21      0.1407290000
_diffrn_orient_matrix_UB_22      0.0773636000
_diffrn_orient_matrix_UB_23      -0.0871108000
_diffrn_orient_matrix_UB_31      -0.0500710000
_diffrn_orient_matrix_UB_32      -0.0063732000
_diffrn_orient_matrix_UB_33      -0.1066143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4414
_reflns_number_total             4768
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.074
_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)+(0.0462P)²+0.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.08277(2) 0.39931(2) 0.86729(2) 0.04698(8) Uani 1 1 d . . . . .
Cu02 Cu 0.14735(5) 0.58089(4) 0.92565(4) 0.04158(12) Uani 1 1 d . . . . .
P03 P 0.15617(8) 0.74225(6) 0.78407(6) 0.03474(15) Uani 1 1 d . . . . .
Cl04 Cl 0.5511(2) 0.30971(19) 0.8273(2) 0.1239(6) Uani 1 1 d . . . . .
Cl05 Cl 0.8090(3) 0.17528(19) 0.70362(18) 0.1322(8) Uani 1 1 d . . . . .
Cl00 Cl 0.8139(4) 0.4197(2) 0.6277(2) 0.1627(9) Uani 1 1 d . . . . .
N007 N 0.3593(3) 0.5340(2) 0.9706(2) 0.0380(5) Uani 1 1 d . . . . .
C008 C 0.3563(4) 0.4569(3) 1.0723(3) 0.0436(6) Uani 1 1 d . . . . .
H008 H 0.258416 0.425070 1.125191 0.052 Uiso 1 1 calc R U . . .
C009 C 0.1808(4) 0.8705(3) 0.8271(3) 0.0402(6) Uani 1 1 d . . . . .
C00A C 0.5031(4) 0.5761(3) 0.9003(3) 0.0446(7) Uani 1 1 d . . . . .
H00A H 0.509774 0.630255 0.829199 0.054 Uiso 1 1 calc R U . . .
C00B C 0.3192(4) 0.7474(3) 0.6404(3) 0.0392(6) Uani 1 1 d . . . . .
C00C C 0.1278(4) 0.9799(3) 0.7798(3) 0.0526(7) Uani 1 1 d . . . . .
H00C H 0.078064 0.990206 0.722202 0.063 Uiso 1 1 calc R U . . .
C00D C -0.0246(4) 0.7778(3) 0.7393(3) 0.0446(7) Uani 1 1 d . . . . .
C00E C 0.4047(4) 0.6472(3) 0.6200(3) 0.0514(7) Uani 1 1 d . . . . .
H00E H 0.378536 0.579881 0.679542 0.062 Uiso 1 1 calc R U . . .
C00F C 0.2527(4) 0.8570(3) 0.9145(3) 0.0512(7) Uani 1 1 d . . . . .
H00F H 0.285286 0.784690 0.949463 0.061 Uiso 1 1 calc R U . . .
C00G C 0.5290(5) 0.6459(4) 0.5119(4) 0.0641(10) Uani 1 1 d . . . . .
H00G H 0.586385 0.578315 0.499210 0.077 Uiso 1 1 calc R U . . .
C00H C 0.3611(5) 0.8477(3) 0.5501(3) 0.0546(8) Uani 1 1 d . . . . .
H00H H 0.305642 0.915871 0.562416 0.066 Uiso 1 1 calc R U . . .
C00I C -0.1598(5) 0.8247(4) 0.8107(5) 0.0711(11) Uani 1 1 d . . . . .
H00I H -0.159811 0.838596 0.881861 0.085 Uiso 1 1 calc R U . . .
C00J C 0.2251(6) 1.0591(4) 0.9007(4) 0.0694(11) Uani 1 1 d . . . . .
H00J H 0.242368 1.122277 0.923859 0.083 Uiso 1 1 calc R U . . .
C00K C 0.1488(5) 1.0724(3) 0.8178(4) 0.0638(10) Uani 1 1 d . . . . .
H00K H 0.111003 1.144483 0.786895 0.077 Uiso 1 1 calc R U . . .
C00L C 0.5665(5) 0.7460(4) 0.4233(4) 0.0680(10) Uani 1 1 d . . . . .
H00L H 0.648112 0.745310 0.350147 0.082 Uiso 1 1 calc R U . . .
C00M C 0.4848(6) 0.8462(4) 0.4422(3) 0.0667(10) Uani 1 1 d . . . . .
H00M H 0.512282 0.913368 0.382621 0.080 Uiso 1 1 calc R U . . .
C00N C 0.2757(6) 0.9520(4) 0.9494(4) 0.0686(11) Uani 1 1 d . . . . .
H00N H 0.326120 0.943020 1.006407 0.082 Uiso 1 1 calc R U . . .
C00O C -0.2971(6) 0.8515(5) 0.7773(7) 0.0917(17) Uani 1 1 d . . . . .
H00O H -0.387754 0.884468 0.825803 0.110 Uiso 1 1 calc R U . . .
C00P C -0.0304(6) 0.7534(6) 0.6375(4) 0.0833(15) Uani 1 1 d . . . . .
H00P H 0.059127 0.719702 0.588681 0.100 Uiso 1 1 calc R U . . .
C00Q C -0.3008(7) 0.8305(5) 0.6762(7) 0.103(2) Uani 1 1 d . . . . .
H00Q H -0.392086 0.851150 0.653304 0.124 Uiso 1 1 calc R U . . .
C00R C -0.1711(8) 0.7792(7) 0.6079(6) 0.118(3) Uani 1 1 d . . . . .
H00R H -0.175788 0.760855 0.540044 0.142 Uiso 1 1 calc R U . . .
C00S C 0.7607(8) 0.3060(6) 0.7479(6) 0.0959(18) Uani 1 1 d . . . . .
H00S H 0.819260 0.308245 0.802026 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Cu02 2.6677(5) . ?
I001 Cu02 2.6746(5) 2_567 ?
Cu02 P03 2.2363(8) . ?
Cu02 N007 2.106(2) . ?
P03 C009 1.829(3) . ?
P03 C00B 1.826(3) . ?
P03 C00D 1.833(3) . ?
Cl04 C00S 1.759(7) . ?
Cl05 C00S 1.768(6) . ?
Cl00 C00S 1.699(7) . ?
N007 C008 1.339(4) . ?
N007 C00A 1.327(4) . ?
C008 H008 0.9300 . ?
C008 C00A 1.384(4) 2_667 ?
C009 C00C 1.399(5) . ?
C009 C00F 1.392(5) . ?
C00A H00A 0.9300 . ?
C00B C00E 1.384(5) . ?
C00B C00H 1.397(5) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.379(5) . ?
C00D C00I 1.368(5) . ?
C00D C00P 1.373(6) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.390(5) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.390(5) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.382(6) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.385(6) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.387(6) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.371(7) . ?
C00J C00N 1.374(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.369(7) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.338(10) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.391(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.350(10) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu02 I001 Cu02 72.226(16) . 2_567 ?
I001 Cu02 I001 107.774(16) . 2_567 ?
P03 Cu02 I001 109.90(2) . 2_567 ?
P03 Cu02 I001 112.83(2) . . ?
N007 Cu02 I001 104.46(7) . 2_567 ?
N007 Cu02 I001 105.01(7) . . ?
N007 Cu02 P03 116.23(7) . . ?
C009 P03 Cu02 114.00(10) . . ?
C009 P03 C00D 103.00(14) . . ?
C00B P03 Cu02 115.38(10) . . ?
C00B P03 C009 104.34(14) . . ?
C00B P03 C00D 102.65(14) . . ?
C00D P03 Cu02 115.85(10) . . ?
C008 N007 Cu02 121.1(2) . . ?
C00A N007 Cu02 122.83(19) . . ?
C00A N007 C008 116.0(2) . . ?
N007 C008 H008 119.6 . . ?
N007 C008 C00A 120.9(3) . 2_667 ?
C00A C008 H008 119.6 2_667 . ?
C00C C009 P03 123.8(2) . . ?
C00F C009 P03 117.5(2) . . ?
C00F C009 C00C 118.6(3) . . ?
N007 C00A C008 123.1(3) . 2_667 ?
N007 C00A H00A 118.4 . . ?
C008 C00A H00A 118.4 2_667 . ?
C00E C00B P03 118.5(2) . . ?
C00E C00B C00H 118.6(3) . . ?
C00H C00B P03 122.9(3) . . ?
C009 C00C H00C 119.7 . . ?
C00K C00C C009 120.6(4) . . ?
C00K C00C H00C 119.7 . . ?
C00I C00D P03 120.0(3) . . ?
C00I C00D C00P 118.6(3) . . ?
C00P C00D P03 121.3(3) . . ?
C00B C00E H00E 119.5 . . ?
C00B C00E C00G 120.9(4) . . ?
C00G C00E H00E 119.5 . . ?
C009 C00F H00F 120.1 . . ?
C00N C00F C009 119.7(3) . . ?
C00N C00F H00F 120.1 . . ?
C00E C00G H00G 120.4 . . ?
C00L C00G C00E 119.3(4) . . ?
C00L C00G H00G 120.4 . . ?
C00B C00H H00H 119.8 . . ?
C00M C00H C00B 120.4(4) . . ?
C00M C00H H00H 119.8 . . ?
C00D C00I H00I 119.9 . . ?
C00D C00I C00O 120.2(5) . . ?
C00O C00I H00I 119.9 . . ?
C00K C00J H00J 120.2 . . ?
C00K C00J C00N 119.7(4) . . ?
C00N C00J H00J 120.2 . . ?
C00C C00K H00K 119.7 . . ?
C00J C00K C00C 120.5(4) . . ?
C00J C00K H00K 119.7 . . ?
C00G C00L H00L 119.7 . . ?
C00M C00L C00G 120.6(4) . . ?
C00M C00L H00L 119.7 . . ?
C00H C00M H00M 120.0 . . ?
C00L C00M C00H 120.1(4) . . ?
C00L C00M H00M 120.0 . . ?
C00F C00N H00N 119.5 . . ?
C00J C00N C00F 120.9(4) . . ?
C00J C00N H00N 119.5 . . ?
C00I C00O H00O 119.5 . . ?
C00Q C00O C00I 121.0(5) . . ?
C00Q C00O H00O 119.5 . . ?
C00D C00P H00P 120.2 . . ?
C00D C00P C00R 119.7(5) . . ?
C00R C00P H00P 120.2 . . ?
C00O C00Q H00Q 120.3 . . ?
C00O C00Q C00R 119.5(4) . . ?
C00R C00Q H00Q 120.3 . . ?
C00P C00R H00R 119.5 . . ?
C00Q C00R C00P 120.9(6) . . ?
C00Q C00R H00R 119.5 . . ?
Cl04 C00S Cl05 107.6(4) . . ?
Cl04 C00S H00S 108.8 . . ?
Cl05 C00S H00S 108.8 . . ?
Cl00 C00S Cl04 111.1(3) . . ?
Cl00 C00S Cl05 111.6(3) . . ?
Cl00 C00S H00S 108.8 . . ?

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
Cu02 P03 C009 C00C -153.9(3) . . . . ?
Cu02 P03 C009 C00F 24.4(3) . . . . ?
Cu02 P03 C00B C00E 12.1(3) . . . . ?
Cu02 P03 C00B C00H -168.0(2) . . . . ?
Cu02 P03 C00D C00I 78.3(3) . . . . ?
Cu02 P03 C00D C00P -98.6(4) . . . . ?
Cu02 N007 C008 C00A 178.1(2) . . . 2_667 ?
Cu02 N007 C00A C008 -178.1(3) . . . 2_667 ?
P03 C009 C00C C00K 179.2(3) . . . . ?
P03 C009 C00F C00N 179.3(3) . . . . ?
P03 C00B C00E C00G 179.4(3) . . . . ?
P03 C00B C00H C00M -179.3(3) . . . . ?
P03 C00D C00I C00O -179.8(4) . . . . ?
P03 C00D C00P C00R 178.5(5) . . . . ?
C008 N007 C00A C008 0.5(5) . . . 2_667 ?
C009 P03 C00B C00E 138.0(3) . . . . ?
C009 P03 C00B C00H -42.2(3) . . . . ?
C009 P03 C00D C00I -46.9(4) . . . . ?
C009 P03 C00D C00P 136.3(4) . . . . ?
C009 C00C C00K C00J 1.4(6) . . . . ?
C009 C00F C00N C00J 1.5(6) . . . . ?
C00A N007 C008 C00A -0.5(5) . . . 2_667 ?
C00B P03 C009 C00C 79.4(3) . . . . ?
C00B P03 C009 C00F -102.4(3) . . . . ?
C00B P03 C00D C00I -155.1(3) . . . . ?
C00B P03 C00D C00P 28.1(4) . . . . ?
C00B C00E C00G C00L -0.5(6) . . . . ?
C00B C00H C00M C00L 0.2(6) . . . . ?
C00C C009 C00F C00N -2.4(5) . . . . ?
C00D P03 C009 C00C -27.5(3) . . . . ?
C00D P03 C009 C00F 150.7(3) . . . . ?
C00D P03 C00B C00E -114.8(3) . . . . ?
C00D P03 C00B C00H 65.0(3) . . . . ?
C00D C00I C00O C00Q 1.1(8) . . . . ?
C00D C00P C00R C00Q 1.6(10) . . . . ?
C00E C00B C00H C00M 0.6(5) . . . . ?
C00E C00G C00L C00M 1.3(7) . . . . ?
C00F C009 C00C C00K 0.9(5) . . . . ?
C00G C00L C00M C00H -1.2(7) . . . . ?
C00H C00B C00E C00G -0.4(5) . . . . ?
C00I C00D C00P C00R 1.6(8) . . . . ?
C00I C00O C00Q C00R 2.2(9) . . . . ?
C00K C00J C00N C00F 0.9(7) . . . . ?
C00N C00J C00K C00C -2.3(7) . . . . ?
C00O C00Q C00R C00P -3.5(10) . . . . ?
C00P C00D C00I C00O -2.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.978
_oxdiff_exptl_absorpt_empirical_full_min 0.817
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3801_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2ft16j
_database_code_depnum_ccdc_archive 'CCDC 2258387'
loop_
_audit_author_name
_audit_author_address
'Zhang Weijie'
;WuYi University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CIPPD
_chemical_formula_moiety         'C20 H17 Cu I N P, C H2 Cl2'
_chemical_formula_sum            'C21 H19 Cl2 Cu I N P'
_chemical_formula_weight         577.68
_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      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                   8.9147(2)
_cell_length_b                   18.4311(4)
_cell_length_c                   13.5398(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.423(2)
_cell_angle_gamma                90
_cell_volume                     2220.72(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    299.01(19)
_cell_measurement_theta_max      77.1630
_cell_measurement_theta_min      4.0360
_shelx_estimated_absorpt_T_max   0.049
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    15.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15432
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.494
_diffrn_reflns_theta_min         4.056
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.01(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     99.00 133.00   0.50    1.54    --  108.86  38.00 -90.00   68
  2  ω    143.00 178.00   0.50    1.54    --  108.86  38.00 -90.00   70
  3  ω     96.00 138.00   0.50    1.54    --  108.86  19.00-176.00   84
  4  ω     67.00 103.00   0.50    0.39    --   48.58  19.00-176.00   72
  5  ω    -48.00 -20.00   0.50    1.54    --  -91.75 125.00 -90.00   56
  6  ω    -74.00 -36.00   0.50    1.54    --  -91.75 125.00-120.00   76
  7  ω    -81.00 -55.00   0.50    1.54    --  -91.75 125.00 -90.00   52
  8  ω    -59.00 -31.00   0.50    1.54    --  -91.75  57.00 150.00   56
  9  ω    -25.00  21.00   0.50    0.39    --  -48.58  19.00 -30.00   92
 10  ω    -18.00  24.00   0.50    0.39    --  -48.58  19.00-176.00   84
 11  ω    -11.00  15.00   0.50    0.39    --   48.58 -19.00  15.00   52
 12  ω     37.00  62.00   0.50    1.54    --  108.86 -57.00 150.00   50
 13  ω     37.00  62.00   0.50    1.54    --  108.86 -57.00  30.00   50
 14  ω     38.00  66.00   0.50    1.54    --  108.86 -57.00  60.00   56
 15  ω     41.00  66.00   0.50    1.54    --  108.86 -57.00   0.00   50
 16  ω     40.00  65.00   0.50    1.54    --  108.86 -57.00 -30.00   50
 17  ω     38.00  63.00   0.50    1.54    --  108.86 -57.00 -60.00   50
 18  ω     37.00  62.00   0.50    1.54    --  108.86 -57.00 -90.00   50
 19  ω    -24.00  42.00   0.50    0.39    --   48.58 -38.00 -90.00  132
 20  ω     37.00  62.00   0.50    1.54    --  108.86 -57.00-180.00   50
 21  ω     40.00  97.00   0.50    1.54    --  108.86 -99.00-120.00  114
 22  ω     62.00 106.00   0.50    1.54    --  108.86 -99.00 -90.00   88
 23  ω     39.00  87.00   0.50    1.54    --  108.86 -99.00 -30.00   96
 24  ω   -123.00 -36.00   0.50    0.39    --  -48.58 -19.00  15.00  174
 25  ω   -158.00 -84.00   0.50    1.54    --  -91.75 -19.00  15.00  148
 26  ω   -121.00 -89.00   0.50    1.54    --  -91.75 -99.00 120.00   64
 27  ω   -160.00-129.00   0.50    1.54    --  -91.75 -99.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0448678000
_diffrn_orient_matrix_UB_12      0.0035296000
_diffrn_orient_matrix_UB_13      0.1080245000
_diffrn_orient_matrix_UB_21      0.1617746000
_diffrn_orient_matrix_UB_22      -0.0201908000
_diffrn_orient_matrix_UB_23      0.0361242000
_diffrn_orient_matrix_UB_31      0.0422815000
_diffrn_orient_matrix_UB_32      0.0810289000
_diffrn_orient_matrix_UB_33      0.0043202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             4495
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.048
_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)+(0.0409P)²+1.9246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00R,H00S)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.50288(3) 0.61629(2) 0.50367(2) 0.03811(10) Uani 1 1 d . . . . .
Cu02 Cu 0.36158(7) 0.50267(3) 0.41469(5) 0.03795(16) Uani 1 1 d . . . . .
P003 P 0.40070(11) 0.50423(6) 0.25269(7) 0.0300(2) Uani 1 1 d . . . . .
Cl04 Cl 0.1140(3) 0.70720(14) 0.65073(18) 0.1176(8) Uani 1 1 d . . . . .
Cl00 Cl 0.2518(4) 0.77765(17) 0.8220(2) 0.1434(11) Uani 1 1 d . . . . .
N006 N 0.1472(4) 0.5009(2) 0.4679(3) 0.0355(7) Uani 1 1 d . . . . .
C007 C 0.3570(5) 0.4191(2) 0.1871(3) 0.0338(9) Uani 1 1 d . . . . .
C008 C 0.5964(5) 0.5196(2) 0.2256(3) 0.0311(8) Uani 1 1 d . . . . .
C009 C 0.3001(5) 0.5712(2) 0.1749(3) 0.0342(9) Uani 1 1 d . . . . .
C00A C 0.2560(5) 0.5592(3) 0.0759(3) 0.0424(10) Uani 1 1 d . . . . .
H00A H 0.276810 0.514783 0.046991 0.051 Uiso 1 1 calc R U . . .
C00B C 0.0837(5) 0.4407(3) 0.5014(4) 0.0410(10) Uani 1 1 d . . . . .
H00B H 0.139520 0.398042 0.504536 0.049 Uiso 1 1 calc R U . . .
C00C C 0.4496(6) 0.3874(2) 0.1216(4) 0.0464(11) Uani 1 1 d . . . . .
H00C H 0.540871 0.409131 0.109346 0.056 Uiso 1 1 calc R U . . .
C00D C 0.6388(5) 0.5646(3) 0.1494(4) 0.0478(11) Uani 1 1 d . . . . .
H00D H 0.566363 0.590584 0.111877 0.057 Uiso 1 1 calc R U . . .
C00E C 0.2201(6) 0.3854(3) 0.2038(4) 0.0474(11) Uani 1 1 d . . . . .
H00E H 0.156899 0.405639 0.248573 0.057 Uiso 1 1 calc R U . . .
C00F C 0.0613(5) 0.5605(2) 0.4685(4) 0.0423(11) Uani 1 1 d . . . . .
H00F H 0.100969 0.604262 0.447925 0.051 Uiso 1 1 calc R U . . .
C00G C 0.1818(6) 0.6122(3) 0.0201(4) 0.0515(12) Uani 1 1 d . . . . .
H00G H 0.152077 0.603093 -0.045747 0.062 Uiso 1 1 calc R U . . .
C00H C 0.7066(5) 0.4823(3) 0.2816(4) 0.0467(12) Uani 1 1 d . . . . .
H00H H 0.680548 0.452770 0.333610 0.056 Uiso 1 1 calc R U . . .
C00I C 0.2715(7) 0.2914(3) 0.0895(4) 0.0559(14) Uani 1 1 d . . . . .
H00I H 0.243205 0.249056 0.056075 0.067 Uiso 1 1 calc R U . . .
C00J C 0.2701(6) 0.6385(3) 0.2154(4) 0.0501(12) Uani 1 1 d . . . . .
H00J H 0.300317 0.647999 0.281017 0.060 Uiso 1 1 calc R U . . .
C00K C 0.8956(6) 0.5334(4) 0.1849(4) 0.0587(14) Uani 1 1 d . . . . .
H00K H 0.996287 0.537902 0.171428 0.070 Uiso 1 1 calc R U . . .
C00L C 0.1517(6) 0.6783(3) 0.0610(4) 0.0566(13) Uani 1 1 d . . . . .
H00L H 0.102124 0.713960 0.022911 0.068 Uiso 1 1 calc R U . . .
C00M C 0.8549(6) 0.4894(3) 0.2598(4) 0.0621(16) Uani 1 1 d . . . . .
H00M H 0.928531 0.463707 0.296711 0.074 Uiso 1 1 calc R U . . .
C00N C 0.1778(6) 0.3223(3) 0.1544(4) 0.0560(14) Uani 1 1 d . . . . .
H00N H 0.085871 0.300841 0.165198 0.067 Uiso 1 1 calc R U . . .
C00O C 0.4076(7) 0.3235(3) 0.0740(4) 0.0565(14) Uani 1 1 d . . . . .
H00O H 0.472033 0.301916 0.031061 0.068 Uiso 1 1 calc R U . . .
C00P C 0.7885(6) 0.5706(3) 0.1299(4) 0.0561(13) Uani 1 1 d . . . . .
H00P H 0.816481 0.600352 0.078678 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.1952(7) 0.6918(3) 0.1588(5) 0.0639(16) Uani 1 1 d . . . . .
H00Q H 0.174586 0.736515 0.186915 0.077 Uiso 1 1 calc R U . . .
C00R C 0.2818(11) 0.7325(5) 0.7132(8) 0.120(3) Uani 1 1 d . . . . .
H00R H 0.341863 0.689542 0.727953 0.144 Uiso 1 1 calc R U . . .
H00S H 0.337761 0.763672 0.670920 0.144 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Cu02 2.6912(7) . ?
I001 Cu02 2.7074(7) 3_666 ?
Cu02 P003 2.2417(11) . ?
Cu02 N006 2.083(3) . ?
P003 C007 1.834(4) . ?
P003 C008 1.826(4) . ?
P003 C009 1.824(4) . ?
Cl04 C00R 1.738(11) . ?
Cl00 C00R 1.726(10) . ?
N006 C00B 1.336(5) . ?
N006 C00F 1.339(5) . ?
C007 C00C 1.376(6) . ?
C007 C00E 1.400(6) . ?
C008 C00D 1.393(6) . ?
C008 C00H 1.387(6) . ?
C009 C00A 1.392(6) . ?
C009 C00J 1.388(6) . ?
C00A H00A 0.9300 . ?
C00A C00G 1.380(7) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.379(6) 3_566 ?
C00C H00C 0.9300 . ?
C00C C00O 1.385(7) . ?
C00D H00D 0.9300 . ?
C00D C00P 1.381(7) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.382(7) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00L 1.372(7) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.379(7) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.372(8) . ?
C00I C00O 1.377(8) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.392(7) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.364(8) . ?
C00K C00P 1.361(8) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.381(8) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9700 . ?
C00R H00S 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
Cu02 I001 Cu02 74.82(2) . 3_666 ?
I001 Cu02 I001 105.18(2) . 3_666 ?
P003 Cu02 I001 108.56(4) . 3_666 ?
P003 Cu02 I001 109.39(4) . . ?
N006 Cu02 I001 105.80(10) . . ?
N006 Cu02 I001 104.03(10) . 3_666 ?
N006 Cu02 P003 122.55(11) . . ?
C007 P003 Cu02 114.96(14) . . ?
C008 P003 Cu02 113.88(14) . . ?
C008 P003 C007 102.30(19) . . ?
C009 P003 Cu02 118.30(14) . . ?
C009 P003 C007 102.5(2) . . ?
C009 P003 C008 102.82(19) . . ?
C00B N006 Cu02 123.1(3) . . ?
C00B N006 C00F 115.2(4) . . ?
C00F N006 Cu02 121.7(3) . . ?
C00C C007 P003 123.8(3) . . ?
C00C C007 C00E 118.6(4) . . ?
C00E C007 P003 117.6(3) . . ?
C00D C008 P003 123.0(3) . . ?
C00H C008 P003 117.8(3) . . ?
C00H C008 C00D 119.1(4) . . ?
C00A C009 P003 123.3(3) . . ?
C00J C009 P003 118.4(4) . . ?
C00J C009 C00A 118.3(4) . . ?
C009 C00A H00A 119.6 . . ?
C00G C00A C009 120.8(4) . . ?
C00G C00A H00A 119.6 . . ?
N006 C00B H00B 118.8 . . ?
N006 C00B C00F 122.5(4) . 3_566 ?
C00F C00B H00B 118.8 3_566 . ?
C007 C00C H00C 119.8 . . ?
C007 C00C C00O 120.3(5) . . ?
C00O C00C H00C 119.8 . . ?
C008 C00D H00D 120.1 . . ?
C00P C00D C008 119.8(5) . . ?
C00P C00D H00D 120.1 . . ?
C007 C00E H00E 119.7 . . ?
C00N C00E C007 120.7(5) . . ?
C00N C00E H00E 119.7 . . ?
N006 C00F C00B 122.3(4) . 3_566 ?
N006 C00F H00F 118.8 . . ?
C00B C00F H00F 118.8 3_566 . ?
C00A C00G H00G 119.8 . . ?
C00L C00G C00A 120.5(5) . . ?
C00L C00G H00G 119.8 . . ?
C008 C00H H00H 120.2 . . ?
C00M C00H C008 119.5(5) . . ?
C00M C00H H00H 120.2 . . ?
C00N C00I H00I 120.2 . . ?
C00N C00I C00O 119.7(5) . . ?
C00O C00I H00I 120.2 . . ?
C009 C00J H00J 119.6 . . ?
C009 C00J C00Q 120.7(5) . . ?
C00Q C00J H00J 119.6 . . ?
C00M C00K H00K 120.1 . . ?
C00P C00K H00K 120.1 . . ?
C00P C00K C00M 119.8(5) . . ?
C00G C00L H00L 120.1 . . ?
C00G C00L C00Q 119.8(5) . . ?
C00Q C00L H00L 120.1 . . ?
C00H C00M H00M 119.4 . . ?
C00K C00M C00H 121.1(5) . . ?
C00K C00M H00M 119.4 . . ?
C00E C00N H00N 120.0 . . ?
C00I C00N C00E 120.0(5) . . ?
C00I C00N H00N 120.0 . . ?
C00C C00O H00O 119.7 . . ?
C00I C00O C00C 120.7(5) . . ?
C00I C00O H00O 119.7 . . ?
C00D C00P H00P 119.7 . . ?
C00K C00P C00D 120.7(5) . . ?
C00K C00P H00P 119.7 . . ?
C00J C00Q H00Q 120.1 . . ?
C00L C00Q C00J 119.9(5) . . ?
C00L C00Q H00Q 120.1 . . ?
Cl04 C00R H00R 109.2 . . ?
Cl04 C00R H00S 109.2 . . ?
Cl00 C00R Cl04 111.8(5) . . ?
Cl00 C00R H00R 109.2 . . ?
Cl00 C00R H00S 109.2 . . ?
H00R C00R H00S 107.9 . . ?

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
Cu02 P003 C007 C00C -134.1(4) . . . . ?
Cu02 P003 C007 C00E 47.1(4) . . . . ?
Cu02 P003 C008 C00D -138.7(4) . . . . ?
Cu02 P003 C008 C00H 43.7(4) . . . . ?
Cu02 P003 C009 C00A -148.6(3) . . . . ?
Cu02 P003 C009 C00J 33.5(4) . . . . ?
Cu02 N006 C00B C00F -176.5(4) . . . 3_566 ?
Cu02 N006 C00F C00B 176.5(4) . . . 3_566 ?
P003 C007 C00C C00O -179.1(4) . . . . ?
P003 C007 C00E C00N 177.9(4) . . . . ?
P003 C008 C00D C00P -176.5(4) . . . . ?
P003 C008 C00H C00M 176.4(4) . . . . ?
P003 C009 C00A C00G -179.1(4) . . . . ?
P003 C009 C00J C00Q 179.2(5) . . . . ?
C007 P003 C008 C00D 96.6(4) . . . . ?
C007 P003 C008 C00H -81.0(4) . . . . ?
C007 P003 C009 C00A -21.0(4) . . . . ?
C007 P003 C009 C00J 161.1(4) . . . . ?
C007 C00C C00O C00I 1.5(8) . . . . ?
C007 C00E C00N C00I 1.1(8) . . . . ?
C008 P003 C007 C00C -10.1(4) . . . . ?
C008 P003 C007 C00E 171.0(4) . . . . ?
C008 P003 C009 C00A 84.9(4) . . . . ?
C008 P003 C009 C00J -93.0(4) . . . . ?
C008 C00D C00P C00K -0.6(9) . . . . ?
C008 C00H C00M C00K 1.1(9) . . . . ?
C009 P003 C007 C00C 96.2(4) . . . . ?
C009 P003 C007 C00E -82.7(4) . . . . ?
C009 P003 C008 C00D -9.5(4) . . . . ?
C009 P003 C008 C00H 172.9(4) . . . . ?
C009 C00A C00G C00L 0.8(8) . . . . ?
C009 C00J C00Q C00L -0.8(9) . . . . ?
C00A C009 C00J C00Q 1.2(8) . . . . ?
C00A C00G C00L C00Q -0.3(9) . . . . ?
C00B N006 C00F C00B -2.0(8) . . . 3_566 ?
C00C C007 C00E C00N -1.0(7) . . . . ?
C00D C008 C00H C00M -1.3(7) . . . . ?
C00E C007 C00C C00O -0.3(7) . . . . ?
C00F N006 C00B C00F 2.0(8) . . . 3_566 ?
C00G C00L C00Q C00J 0.3(9) . . . . ?
C00H C008 C00D C00P 1.0(7) . . . . ?
C00J C009 C00A C00G -1.2(7) . . . . ?
C00M C00K C00P C00D 0.3(9) . . . . ?
C00N C00I C00O C00C -1.4(9) . . . . ?
C00O C00I C00N C00E 0.1(9) . . . . ?
C00P C00K C00M C00H -0.6(10) . . . . ?

_olex2_submission_original_sample_id CIPPD
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.719
_oxdiff_exptl_absorpt_empirical_full_min 0.774
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_4800
_audit_block_doi                 10.5517/ccdc.csd.cc2ft18l
_database_code_depnum_ccdc_archive 'CCDC 2258389'
loop_
_audit_author_name
_audit_author_address
'Zhang Weijie'
;WuYi University
China
;
_audit_update_record             
;
2023-04-24 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CIPP150K
_chemical_formula_moiety         'C60 H51 Cu3 I3 N3 P3'
_chemical_formula_sum            'C60 H51 Cu3 I3 N3 P3'
_chemical_formula_weight         1478.27
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   28.0131(14)
_cell_length_b                   16.5872(6)
_cell_length_c                   27.2755(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.762(6)
_cell_angle_gamma                90
_cell_volume                     11414.1(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6256
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.5960
_cell_measurement_theta_min      3.6050
_shelx_estimated_absorpt_T_max   0.049
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    15.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31210
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  28.00   0.50    4.51    --  -46.58  30.00-137.00  124
  2  ω   -119.00 -53.00   0.50    4.51    --  -46.58 -30.00  62.00  132
  3  ω    -20.00   5.00   0.50    4.51    --   46.58 -30.00  62.00   50
  4  ω     70.00  99.00   0.50    4.51    --   46.58  30.00-137.00   58
  5  ω   -132.00 -82.00   0.50   18.02    --  -91.75 -30.00  62.00  100
  6  ω     96.00 158.00   0.50   18.02    --  108.86  30.00-137.00  124
  7  ω    -41.00  16.00   0.50    4.51    --  -46.58  38.00  90.00  114
  8  ω    -25.00  26.00   0.50    4.51    --  -46.58  19.00   0.00  102
  9  ω   -163.00-137.00   0.50   18.02    --  -91.75 -99.00 150.00   52
 10  ω    -66.00 -40.00   0.50   18.02    --  -91.75  57.00 -90.00   52
 11  ω    -61.00 -23.00   0.50   18.02    --  -91.75  57.00  30.00   76
 12  ω   -135.00-109.00   0.50   18.02    --  -91.75 -99.00 150.00   52
 13  ω    -65.00 -22.00   0.50   18.02    --  -91.75  57.00 -30.00   86
 14  ω    -64.00 -21.00   0.50   18.02    --  -91.75  57.00-180.00   86
 15  ω     38.00  65.00   0.50   18.02    --  108.86 -57.00 -30.00   54
 16  ω     37.00  66.00   0.50   18.02    --  108.86 -57.00  90.00   58
 17  ω     37.00  62.00   0.50   18.02    --  108.86 -57.00 150.00   50
 18  ω     46.00 106.00   0.50   18.02    --  108.86 -99.00 -30.00  120
 19  ω     38.00  65.00   0.50   18.02    --  108.86 -57.00   0.00   54
 20  ω     97.00 176.00   0.50   18.02    --  108.86  19.00 -30.00  158
 21  ω     37.00  62.00   0.50   18.02    --  108.86 -57.00 -90.00   50
 22  ω     98.00 174.00   0.50   18.02    --  108.86  19.00 -90.00  152
 23  ω     41.00  66.00   0.50   18.02    --  108.86 -57.00 -60.00   50
 24  ω     37.00  62.00   0.50   18.02    --  108.86 -57.00 120.00   50
 25  ω     53.00  84.00   0.50   18.02    --  108.86-125.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404601000
_diffrn_orient_matrix_UB_12      0.0287455000
_diffrn_orient_matrix_UB_13      0.0566611000
_diffrn_orient_matrix_UB_21      0.0457741000
_diffrn_orient_matrix_UB_22      -0.0221522000
_diffrn_orient_matrix_UB_23      -0.0144837000
_diffrn_orient_matrix_UB_31      -0.0016773000
_diffrn_orient_matrix_UB_32      0.0853678000
_diffrn_orient_matrix_UB_33      -0.0227418000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7491
_reflns_number_total             9889
_reflns_odcompleteness_completeness 97.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.136
_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)+(0.0702P)²+223.0791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I002) \\sim Ueq, Uanis(I003) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.750000 0.61612(5) 0.500000 0.0413(2) Uani 1 2 d S T P . .
I002 I 0.41885(2) 0.88863(3) 0.33803(2) 0.04169(18) Uani 1 1 d . U . . .
I003 I 0.42551(3) 0.61907(4) 0.34355(3) 0.04594(19) Uani 1 1 d . U . . .
I004 I 0.750000 0.89151(5) 0.500000 0.0436(2) Uani 1 2 d S T P . .
Cu05 Cu 0.38613(6) 0.75069(8) 0.28575(6) 0.0401(3) Uani 1 1 d . . . . .
Cu06 Cu 0.44934(6) 0.75543(8) 0.39784(6) 0.0401(3) Uani 1 1 d . . . . .
Cu07 Cu 0.72482(5) 0.75556(8) 0.53216(6) 0.0400(3) Uani 1 1 d . . . . .
P008 P 0.43032(10) 0.76295(14) 0.46975(10) 0.0391(5) Uani 1 1 d . . . . .
P009 P 0.74895(10) 0.73738(14) 0.62088(10) 0.0400(5) Uani 1 1 d . . . . .
P00A P 0.40215(10) 0.75178(14) 0.21202(10) 0.0380(5) Uani 1 1 d . . . . .
N00B N 0.6424(3) 0.7579(4) 0.4876(3) 0.0400(17) Uani 1 1 d . . . . .
N00C N 0.5317(3) 0.7568(5) 0.4276(3) 0.0435(19) Uani 1 1 d . . . . .
N00D N 0.3049(3) 0.7495(5) 0.2654(3) 0.0431(18) Uani 1 1 d . . . . .
C00E C 0.4218(4) 0.6696(5) 0.5002(4) 0.039(2) Uani 1 1 d . . . . .
C00F C 0.3508(4) 0.8087(6) 0.1577(4) 0.040(2) Uani 1 1 d . . . . .
C00G C 0.7508(4) 0.8271(6) 0.6604(4) 0.044(2) Uani 1 1 d . . . . .
C00H C 0.4612(4) 0.6107(6) 0.5134(4) 0.049(2) Uani 1 1 d . . . . .
H00H H 0.490459 0.619365 0.505096 0.059 Uiso 1 1 calc R U . . .
C00I C 0.3791(4) 0.6545(6) 0.5120(4) 0.048(2) Uani 1 1 d . . . . .
H00I H 0.351955 0.693793 0.503232 0.058 Uiso 1 1 calc R U . . .
C00J C 0.3123(4) 0.7738(6) 0.1105(4) 0.047(2) Uani 1 1 d . . . . .
H00J H 0.315011 0.718422 0.103042 0.056 Uiso 1 1 calc R U . . .
C00K C 0.3713(4) 0.8209(6) 0.4591(4) 0.042(2) Uani 1 1 d . . . . .
C00L C 0.4830(4) 0.8141(6) 0.5270(4) 0.043(2) Uani 1 1 d . . . . .
C00M C 0.4011(4) 0.6527(5) 0.1828(4) 0.042(2) Uani 1 1 d . . . . .
C00N C 0.2703(4) 0.8195(7) 0.0744(5) 0.054(3) Uani 1 1 d . . . . .
H00N H 0.243247 0.794135 0.043604 0.065 Uiso 1 1 calc R U . . .
C00O C 0.5011(4) 0.7901(6) 0.5807(4) 0.046(2) Uani 1 1 d . . . . .
H00O H 0.485300 0.745195 0.589574 0.055 Uiso 1 1 calc R U . . .
C00P C 0.6972(4) 0.6733(6) 0.6245(4) 0.043(2) Uani 1 1 d . . . . .
C00Q C 0.6962(4) 0.5925(5) 0.6098(4) 0.047(2) Uani 1 1 d . . . . .
H00Q H 0.724811 0.571125 0.604099 0.056 Uiso 1 1 calc R U . . .
C00R C 0.4628(4) 0.7990(5) 0.2186(4) 0.039(2) Uani 1 1 d . . . . .
C00S C 0.2797(4) 0.6895(6) 0.2781(4) 0.046(2) Uani 1 1 d . . . . .
H00S H 0.299977 0.645250 0.298833 0.056 Uiso 1 1 calc R U . . .
C00T C 0.7130(5) 0.8873(6) 0.6342(5) 0.054(3) Uani 1 1 d . . . . .
H00T H 0.688328 0.880147 0.597210 0.065 Uiso 1 1 calc R U . . .
C00U C 0.5430(5) 0.8320(6) 0.6222(4) 0.054(3) Uani 1 1 d . . . . .
H00U H 0.555472 0.815456 0.659060 0.065 Uiso 1 1 calc R U . . .
C00V C 0.4578(4) 0.5401(6) 0.5384(5) 0.053(3) Uani 1 1 d . . . . .
H00V H 0.485104 0.500863 0.547664 0.063 Uiso 1 1 calc R U . . .
C00W C 0.4659(4) 0.8477(7) 0.1778(4) 0.049(2) Uani 1 1 d . . . . .
H00W H 0.435100 0.855922 0.144660 0.059 Uiso 1 1 calc R U . . .
C00X C 0.3640(4) 0.5967(6) 0.1831(4) 0.049(2) Uani 1 1 d . . . . .
H00X H 0.340898 0.610980 0.198886 0.059 Uiso 1 1 calc R U . . .
C00Y C 0.8099(4) 0.6817(6) 0.6603(4) 0.043(2) Uani 1 1 d . . . . .
C00Z C 0.5063(5) 0.8821(6) 0.5154(5) 0.054(3) Uani 1 1 d . . . . .
H00Z H 0.493530 0.900419 0.478914 0.065 Uiso 1 1 calc R U . . .
C010 C 0.3057(4) 0.9366(7) 0.1284(4) 0.054(3) Uani 1 1 d . . . . .
H010 H 0.304260 0.992934 0.133981 0.065 Uiso 1 1 calc R U . . .
C011 C 0.3757(4) 0.5835(7) 0.5364(4) 0.051(3) Uani 1 1 d . . . . .
H011 H 0.346082 0.574078 0.543867 0.062 Uiso 1 1 calc R U . . .
C012 C 0.2833(4) 0.8627(7) 0.3974(5) 0.053(3) Uani 1 1 d . . . . .
H012 H 0.254549 0.861646 0.362053 0.064 Uiso 1 1 calc R U . . .
C013 C 0.4366(5) 0.6298(7) 0.1622(5) 0.057(3) Uani 1 1 d . . . . .
H013 H 0.462485 0.666870 0.162378 0.069 Uiso 1 1 calc R U . . .
C014 C 0.6138(4) 0.6923(6) 0.4819(4) 0.049(2) Uani 1 1 d . . . . .
H014 H 0.631363 0.643824 0.498731 0.059 Uiso 1 1 calc R U . . .
C015 C 0.6146(4) 0.8247(6) 0.4626(4) 0.048(2) Uani 1 1 d . . . . .
H015 H 0.633119 0.873805 0.465587 0.058 Uiso 1 1 calc R U . . .
C016 C 0.3298(4) 0.8200(6) 0.4077(5) 0.049(2) Uani 1 1 d . . . . .
H016 H 0.332692 0.790331 0.379374 0.059 Uiso 1 1 calc R U . . .
C017 C 0.7884(5) 0.8394(6) 0.7140(4) 0.052(3) Uani 1 1 d . . . . .
H017 H 0.814666 0.799711 0.731967 0.063 Uiso 1 1 calc R U . . .
C018 C 0.2740(4) 0.8105(6) 0.2374(4) 0.047(2) Uani 1 1 d . . . . .
H018 H 0.289582 0.855195 0.228001 0.056 Uiso 1 1 calc R U . . .
C019 C 0.5607(4) 0.8233(6) 0.4331(4) 0.049(2) Uani 1 1 d . . . . .
H019 H 0.543166 0.871502 0.415726 0.059 Uiso 1 1 calc R U . . .
C01A C 0.5597(4) 0.6912(6) 0.4528(4) 0.042(2) Uani 1 1 d . . . . .
H01A H 0.541322 0.642089 0.450337 0.051 Uiso 1 1 calc R U . . .
C01B C 0.5133(4) 0.8841(7) 0.1851(5) 0.056(3) Uani 1 1 d . . . . .
H01B H 0.514790 0.915849 0.156837 0.068 Uiso 1 1 calc R U . . .
C01C C 0.8178(5) 0.6400(6) 0.7080(4) 0.052(3) Uani 1 1 d . . . . .
H01C H 0.791606 0.642451 0.721345 0.062 Uiso 1 1 calc R U . . .
C01D C 0.3673(5) 0.8656(7) 0.5002(5) 0.060(3) Uani 1 1 d . . . . .
H01D H 0.396136 0.867165 0.535434 0.072 Uiso 1 1 calc R U . . .
C01E C 0.6541(5) 0.5431(6) 0.6035(4) 0.053(3) Uani 1 1 d . . . . .
H01E H 0.654281 0.487668 0.594910 0.063 Uiso 1 1 calc R U . . .
C01F C 0.6540(5) 0.7043(7) 0.6307(6) 0.064(3) Uani 1 1 d . . . . .
H01F H 0.653840 0.759269 0.640356 0.077 Uiso 1 1 calc R U . . .
C01G C 0.4152(4) 0.5254(6) 0.5502(4) 0.052(3) Uani 1 1 d . . . . .
H01G H 0.413026 0.476585 0.567381 0.063 Uiso 1 1 calc R U . . .
C01H C 0.8953(4) 0.6355(8) 0.6703(5) 0.065(3) Uani 1 1 d . . . . .
H01H H 0.922047 0.634691 0.657694 0.079 Uiso 1 1 calc R U . . .
C01I C 0.3603(5) 0.5208(7) 0.1607(5) 0.062(3) Uani 1 1 d . . . . .
H01I H 0.333923 0.483872 0.159528 0.074 Uiso 1 1 calc R U . . .
C01J C 0.2668(5) 0.9008(7) 0.0823(5) 0.056(3) Uani 1 1 d . . . . .
H01J H 0.238418 0.931911 0.056729 0.067 Uiso 1 1 calc R U . . .
C01K C 0.5658(5) 0.8976(6) 0.6089(5) 0.057(3) Uani 1 1 d . . . . .
H01K H 0.594520 0.925274 0.636666 0.069 Uiso 1 1 calc R U . . .
C01L C 0.8487(4) 0.6790(6) 0.6415(5) 0.054(3) Uani 1 1 d . . . . .
H01L H 0.843497 0.706623 0.609010 0.065 Uiso 1 1 calc R U . . .
C01M C 0.7488(6) 0.9670(7) 0.7152(6) 0.068(4) Uani 1 1 d . . . . .
H01M H 0.747764 1.014570 0.734086 0.082 Uiso 1 1 calc R U . . .
C01N C 0.7110(5) 0.9561(7) 0.6611(6) 0.062(3) Uani 1 1 d . . . . .
H01N H 0.684523 0.995747 0.643457 0.075 Uiso 1 1 calc R U . . .
C01O C 0.3467(4) 0.8913(6) 0.1664(4) 0.049(2) Uani 1 1 d . . . . .
H01O H 0.372052 0.916242 0.198486 0.059 Uiso 1 1 calc R U . . .
C01P C 0.3959(6) 0.4996(7) 0.1398(5) 0.074(4) Uani 1 1 d . . . . .
H01P H 0.393739 0.447559 0.124437 0.089 Uiso 1 1 calc R U . . .
C01Q C 0.5085(4) 0.7898(7) 0.2667(5) 0.057(3) Uani 1 1 d . . . . .
H01Q H 0.507517 0.757727 0.295114 0.068 Uiso 1 1 calc R U . . .
C01R C 0.5581(5) 0.8739(7) 0.2336(5) 0.060(3) Uani 1 1 d . . . . .
H01R H 0.590417 0.899310 0.238886 0.072 Uiso 1 1 calc R U . . .
C01S C 0.8638(5) 0.5949(7) 0.7359(5) 0.066(3) Uani 1 1 d . . . . .
H01S H 0.868579 0.565283 0.767559 0.079 Uiso 1 1 calc R U . . .
C01T C 0.7873(6) 0.9103(8) 0.7413(5) 0.070(4) Uani 1 1 d . . . . .
H01T H 0.812983 0.919095 0.777698 0.084 Uiso 1 1 calc R U . . .
C01U C 0.2794(5) 0.9063(7) 0.4385(5) 0.060(3) Uani 1 1 d . . . . .
H01U H 0.247770 0.935162 0.431542 0.072 Uiso 1 1 calc R U . . .
C01V C 0.6112(5) 0.6553(7) 0.6228(7) 0.074(4) Uani 1 1 d . . . . .
H01V H 0.581546 0.676825 0.626511 0.089 Uiso 1 1 calc R U . . .
C01W C 0.5473(5) 0.9226(7) 0.5560(5) 0.060(3) Uani 1 1 d . . . . .
H01W H 0.562782 0.968050 0.547350 0.072 Uiso 1 1 calc R U . . .
C01X C 0.9029(5) 0.5937(7) 0.7169(6) 0.072(4) Uani 1 1 d . . . . .
H01X H 0.934663 0.564020 0.736093 0.086 Uiso 1 1 calc R U . . .
C01Y C 0.4341(6) 0.5523(8) 0.1411(5) 0.073(4) Uani 1 1 d . . . . .
H01Y H 0.458867 0.536264 0.127799 0.087 Uiso 1 1 calc R U . . .
C01Z C 0.5558(4) 0.8269(8) 0.2741(5) 0.063(3) Uani 1 1 d . . . . .
H01Z H 0.586735 0.819664 0.307277 0.075 Uiso 1 1 calc R U . . .
C020 C 0.6118(5) 0.5756(8) 0.6098(6) 0.068(3) Uani 1 1 d . . . . .
H020 H 0.582590 0.542212 0.605006 0.082 Uiso 1 1 calc R U . . .
C021 C 0.3212(5) 0.9080(7) 0.4895(6) 0.069(3) Uani 1 1 d . . . . .
H021 H 0.318470 0.938399 0.517719 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Cu07 2.6748(15) 2_656 ?
I001 Cu07 2.6748(15) . ?
I002 Cu05 2.6405(15) . ?
I002 Cu06 2.6573(14) . ?
I003 Cu05 2.6377(14) . ?
I003 Cu06 2.6257(15) . ?
I004 Cu07 2.6247(15) 2_656 ?
I004 Cu07 2.6248(15) . ?
Cu05 Cu06 2.790(2) . ?
Cu05 P00A 2.243(3) . ?
Cu05 N00D 2.094(8) . ?
Cu06 P008 2.248(3) . ?
Cu06 N00C 2.087(9) . ?
Cu07 Cu07 2.687(3) 2_656 ?
Cu07 P009 2.232(3) . ?
Cu07 N00B 2.091(8) . ?
P008 C00E 1.821(9) . ?
P008 C00K 1.823(10) . ?
P008 C00L 1.825(10) . ?
P009 C00G 1.825(10) . ?
P009 C00P 1.834(10) . ?
P009 C00Y 1.824(10) . ?
P00A C00F 1.819(10) . ?
P00A C00M 1.821(9) . ?
P00A C00R 1.807(10) . ?
N00B C014 1.321(13) . ?
N00B C015 1.354(12) . ?
N00C C019 1.339(12) . ?
N00C C01A 1.343(12) . ?
N00D C00S 1.351(12) . ?
N00D C018 1.336(13) . ?
C00E C00H 1.401(13) . ?
C00E C00I 1.389(14) . ?
C00F C00J 1.395(14) . ?
C00F C01O 1.403(14) . ?
C00G C00T 1.404(14) . ?
C00G C017 1.397(15) . ?
C00H H00H 0.9500 . ?
C00H C00V 1.380(14) . ?
C00I H00I 0.9500 . ?
C00I C011 1.376(15) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.388(14) . ?
C00K C016 1.379(14) . ?
C00K C01D 1.387(14) . ?
C00L C00O 1.384(13) . ?
C00L C00Z 1.407(15) . ?
C00M C00X 1.396(14) . ?
C00M C013 1.391(14) . ?
C00N H00N 0.9500 . ?
C00N C01J 1.376(15) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.409(15) . ?
C00P C00Q 1.394(13) . ?
C00P C01F 1.391(15) . ?
C00Q H00Q 0.9500 . ?
C00Q C01E 1.384(14) . ?
C00R C00W 1.408(13) . ?
C00R C01Q 1.388(14) . ?
C00S H00S 0.9500 . ?
C00S C018 1.373(13) 7_565 ?
C00T H00T 0.9500 . ?
C00T C01N 1.372(15) . ?
C00U H00U 0.9500 . ?
C00U C01K 1.389(16) . ?
C00V H00V 0.9500 . ?
C00V C01G 1.387(15) . ?
C00W H00W 0.9500 . ?
C00W C01B 1.390(15) . ?
C00X H00X 0.9500 . ?
C00X C01I 1.384(15) . ?
C00Y C01C 1.403(14) . ?
C00Y C01L 1.391(14) . ?
C00Z H00Z 0.9500 . ?
C00Z C01W 1.375(15) . ?
C010 H010 0.9500 . ?
C010 C01J 1.389(16) . ?
C010 C01O 1.386(14) . ?
C011 H011 0.9500 . ?
C011 C01G 1.390(15) . ?
C012 H012 0.9500 . ?
C012 C016 1.398(14) . ?
C012 C01U 1.378(16) . ?
C013 H013 0.9500 . ?
C013 C01Y 1.396(16) . ?
C014 H014 0.9500 . ?
C014 C01A 1.371(14) . ?
C015 H015 0.9500 . ?
C015 C019 1.368(14) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01T 1.398(15) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01R 1.382(16) . ?
C01C H01C 0.9500 . ?
C01C C01S 1.397(16) . ?
C01D H01D 0.9500 . ?
C01D C021 1.387(16) . ?
C01E H01E 0.9500 . ?
C01E C020 1.377(17) . ?
C01F H01F 0.9500 . ?
C01F C01V 1.385(16) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01L 1.397(15) . ?
C01H C01X 1.382(19) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.391(18) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01W 1.367(16) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.405(19) . ?
C01M C01T 1.374(19) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.371(19) . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.396(15) . ?
C01R H01R 0.9500 . ?
C01R C01Z 1.376(16) . ?
C01S H01S 0.9500 . ?
C01S C01X 1.401(19) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C021 1.378(18) . ?
C01V H01V 0.9500 . ?
C01V C020 1.370(18) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu07 I001 Cu07 60.30(6) 2_656 . ?
Cu05 I002 Cu06 63.55(4) . . ?
Cu06 I003 Cu05 64.01(4) . . ?
Cu07 I004 Cu07 61.57(6) 2_656 . ?
I002 Cu05 Cu06 58.52(4) . . ?
I003 Cu05 I002 115.95(5) . . ?
I003 Cu05 Cu06 57.78(4) . . ?
P00A Cu05 I002 108.63(8) . . ?
P00A Cu05 I003 110.36(8) . . ?
P00A Cu05 Cu06 134.70(9) . . ?
N00D Cu05 I002 103.5(2) . . ?
N00D Cu05 I003 105.9(2) . . ?
N00D Cu05 Cu06 112.9(2) . . ?
N00D Cu05 P00A 112.3(2) . . ?
I002 Cu06 Cu05 57.93(4) . . ?
I003 Cu06 I002 115.78(5) . . ?
I003 Cu06 Cu05 58.20(4) . . ?
P008 Cu06 I002 110.77(8) . . ?
P008 Cu06 I003 116.18(8) . . ?
P008 Cu06 Cu05 132.80(9) . . ?
N00C Cu06 I002 103.6(2) . . ?
N00C Cu06 I003 101.3(2) . . ?
N00C Cu06 Cu05 119.6(2) . . ?
N00C Cu06 P008 107.5(2) . . ?
I001 Cu07 Cu07 59.85(3) . 2_656 ?
I004 Cu07 I001 119.06(5) . . ?
I004 Cu07 Cu07 59.21(3) . 2_656 ?
P009 Cu07 I001 103.88(8) . . ?
P009 Cu07 I004 118.66(8) . . ?
P009 Cu07 Cu07 135.26(11) . 2_656 ?
N00B Cu07 I001 102.0(2) . . ?
N00B Cu07 I004 100.3(2) . . ?
N00B Cu07 Cu07 112.4(2) . 2_656 ?
N00B Cu07 P009 111.7(2) . . ?
C00E P008 Cu06 118.6(3) . . ?
C00E P008 C00K 103.3(4) . . ?
C00E P008 C00L 102.9(4) . . ?
C00K P008 Cu06 115.6(3) . . ?
C00K P008 C00L 103.4(4) . . ?
C00L P008 Cu06 111.2(3) . . ?
C00G P009 Cu07 116.6(3) . . ?
C00G P009 C00P 105.1(4) . . ?
C00P P009 Cu07 105.2(3) . . ?
C00Y P009 Cu07 118.2(3) . . ?
C00Y P009 C00G 106.6(5) . . ?
C00Y P009 C00P 103.5(4) . . ?
C00F P00A Cu05 109.8(3) . . ?
C00F P00A C00M 104.8(4) . . ?
C00M P00A Cu05 114.4(3) . . ?
C00R P00A Cu05 117.4(3) . . ?
C00R P00A C00F 103.4(4) . . ?
C00R P00A C00M 105.7(4) . . ?
C014 N00B Cu07 120.9(7) . . ?
C014 N00B C015 115.4(9) . . ?
C015 N00B Cu07 123.7(6) . . ?
C019 N00C Cu06 124.6(7) . . ?
C019 N00C C01A 114.8(9) . . ?
C01A N00C Cu06 119.4(6) . . ?
C00S N00D Cu05 124.7(7) . . ?
C018 N00D Cu05 120.3(6) . . ?
C018 N00D C00S 115.0(9) . . ?
C00H C00E P008 117.7(7) . . ?
C00I C00E P008 123.8(7) . . ?
C00I C00E C00H 118.5(9) . . ?
C00J C00F P00A 123.8(8) . . ?
C00J C00F C01O 118.4(9) . . ?
C01O C00F P00A 117.6(8) . . ?
C00T C00G P009 117.2(8) . . ?
C017 C00G P009 123.6(8) . . ?
C017 C00G C00T 119.2(10) . . ?
C00E C00H H00H 119.9 . . ?
C00V C00H C00E 120.2(10) . . ?
C00V C00H H00H 119.9 . . ?
C00E C00I H00I 119.5 . . ?
C011 C00I C00E 120.9(10) . . ?
C011 C00I H00I 119.5 . . ?
C00F C00J H00J 119.9 . . ?
C00N C00J C00F 120.3(10) . . ?
C00N C00J H00J 119.9 . . ?
C016 C00K P008 117.6(8) . . ?
C016 C00K C01D 119.8(10) . . ?
C01D C00K P008 122.6(8) . . ?
C00O C00L P008 124.0(8) . . ?
C00O C00L C00Z 118.4(10) . . ?
C00Z C00L P008 117.6(7) . . ?
C00X C00M P00A 118.0(8) . . ?
C013 C00M P00A 123.0(8) . . ?
C013 C00M C00X 119.0(9) . . ?
C00J C00N H00N 119.3 . . ?
C01J C00N C00J 121.4(10) . . ?
C01J C00N H00N 119.3 . . ?
C00L C00O H00O 119.9 . . ?
C00L C00O C00U 120.2(10) . . ?
C00U C00O H00O 119.9 . . ?
C00Q C00P P009 117.4(8) . . ?
C01F C00P P009 122.8(8) . . ?
C01F C00P C00Q 118.6(10) . . ?
C00P C00Q H00Q 119.5 . . ?
C01E C00Q C00P 121.0(10) . . ?
C01E C00Q H00Q 119.5 . . ?
C00W C00R P00A 123.3(8) . . ?
C01Q C00R P00A 119.1(8) . . ?
C01Q C00R C00W 117.5(9) . . ?
N00D C00S H00S 118.4 . . ?
N00D C00S C018 123.1(9) . 7_565 ?
C018 C00S H00S 118.4 7_565 . ?
C00G C00T H00T 119.4 . . ?
C01N C00T C00G 121.1(12) . . ?
C01N C00T H00T 119.4 . . ?
C00O C00U H00U 120.2 . . ?
C01K C00U C00O 119.6(10) . . ?
C01K C00U H00U 120.2 . . ?
C00H C00V H00V 119.5 . . ?
C00H C00V C01G 121.1(10) . . ?
C01G C00V H00V 119.5 . . ?
C00R C00W H00W 119.4 . . ?
C01B C00W C00R 121.3(10) . . ?
C01B C00W H00W 119.4 . . ?
C00M C00X H00X 119.5 . . ?
C01I C00X C00M 121.1(11) . . ?
C01I C00X H00X 119.5 . . ?
C01C C00Y P009 121.7(8) . . ?
C01L C00Y P009 118.7(8) . . ?
C01L C00Y C01C 119.5(10) . . ?
C00L C00Z H00Z 119.4 . . ?
C01W C00Z C00L 121.2(11) . . ?
C01W C00Z H00Z 119.4 . . ?
C01J C010 H010 119.5 . . ?
C01O C010 H010 119.5 . . ?
C01O C010 C01J 120.9(10) . . ?
C00I C011 H011 119.6 . . ?
C00I C011 C01G 120.7(10) . . ?
C01G C011 H011 119.6 . . ?
C016 C012 H012 120.1 . . ?
C01U C012 H012 120.1 . . ?
C01U C012 C016 119.9(11) . . ?
C00M C013 H013 119.9 . . ?
C00M C013 C01Y 120.1(11) . . ?
C01Y C013 H013 119.9 . . ?
N00B C014 H014 118.7 . . ?
N00B C014 C01A 122.7(9) . . ?
C01A C014 H014 118.7 . . ?
N00B C015 H015 119.1 . . ?
N00B C015 C019 121.9(9) . . ?
C019 C015 H015 119.1 . . ?
C00K C016 C012 120.1(10) . . ?
C00K C016 H016 120.0 . . ?
C012 C016 H016 120.0 . . ?
C00G C017 H017 120.0 . . ?
C00G C017 C01T 120.0(12) . . ?
C01T C017 H017 120.0 . . ?
N00D C018 C00S 121.8(9) . 7_565 ?
N00D C018 H018 119.1 . . ?
C00S C018 H018 119.1 7_565 . ?
N00C C019 C015 122.7(9) . . ?
N00C C019 H019 118.7 . . ?
C015 C019 H019 118.7 . . ?
N00C C01A C014 122.5(9) . . ?
N00C C01A H01A 118.7 . . ?
C014 C01A H01A 118.7 . . ?
C00W C01B H01B 120.1 . . ?
C01R C01B C00W 119.9(10) . . ?
C01R C01B H01B 120.1 . . ?
C00Y C01C H01C 119.8 . . ?
C01S C01C C00Y 120.4(11) . . ?
C01S C01C H01C 119.8 . . ?
C00K C01D H01D 120.1 . . ?
C021 C01D C00K 119.8(11) . . ?
C021 C01D H01D 120.1 . . ?
C00Q C01E H01E 120.5 . . ?
C020 C01E C00Q 119.0(10) . . ?
C020 C01E H01E 120.5 . . ?
C00P C01F H01F 119.9 . . ?
C01V C01F C00P 120.2(11) . . ?
C01V C01F H01F 119.9 . . ?
C00V C01G C011 118.6(10) . . ?
C00V C01G H01G 120.7 . . ?
C011 C01G H01G 120.7 . . ?
C01L C01H H01H 119.7 . . ?
C01X C01H H01H 119.7 . . ?
C01X C01H C01L 120.6(12) . . ?
C00X C01I H01I 120.6 . . ?
C00X C01I C01P 118.8(12) . . ?
C01P C01I H01I 120.6 . . ?
C00N C01J C010 118.7(10) . . ?
C00N C01J H01J 120.7 . . ?
C010 C01J H01J 120.7 . . ?
C00U C01K H01K 119.8 . . ?
C01W C01K C00U 120.5(11) . . ?
C01W C01K H01K 119.8 . . ?
C00Y C01L C01H 119.9(11) . . ?
C00Y C01L H01L 120.0 . . ?
C01H C01L H01L 120.0 . . ?
C01N C01M H01M 119.3 . . ?
C01T C01M H01M 119.3 . . ?
C01T C01M C01N 121.4(11) . . ?
C00T C01N C01M 118.8(12) . . ?
C00T C01N H01N 120.6 . . ?
C01M C01N H01N 120.6 . . ?
C00F C01O H01O 119.8 . . ?
C010 C01O C00F 120.3(10) . . ?
C010 C01O H01O 119.8 . . ?
C01I C01P H01P 119.4 . . ?
C01Y C01P C01I 121.2(11) . . ?
C01Y C01P H01P 119.4 . . ?
C00R C01Q H01Q 119.5 . . ?
C00R C01Q C01Z 121.1(11) . . ?
C01Z C01Q H01Q 119.5 . . ?
C01B C01R H01R 120.1 . . ?
C01Z C01R C01B 119.8(11) . . ?
C01Z C01R H01R 120.1 . . ?
C01C C01S H01S 120.3 . . ?
C01C C01S C01X 119.4(11) . . ?
C01X C01S H01S 120.3 . . ?
C017 C01T H01T 120.2 . . ?
C01M C01T C017 119.5(12) . . ?
C01M C01T H01T 120.2 . . ?
C012 C01U H01U 120.0 . . ?
C021 C01U C012 119.9(11) . . ?
C021 C01U H01U 120.0 . . ?
C01F C01V H01V 120.0 . . ?
C020 C01V C01F 119.9(11) . . ?
C020 C01V H01V 120.0 . . ?
C00Z C01W H01W 119.9 . . ?
C01K C01W C00Z 120.2(11) . . ?
C01K C01W H01W 119.9 . . ?
C01H C01X C01S 120.1(11) . . ?
C01H C01X H01X 120.0 . . ?
C01S C01X H01X 120.0 . . ?
C013 C01Y H01Y 120.1 . . ?
C01P C01Y C013 119.7(12) . . ?
C01P C01Y H01Y 120.1 . . ?
C01Q C01Z H01Z 119.8 . . ?
C01R C01Z C01Q 120.5(11) . . ?
C01R C01Z H01Z 119.8 . . ?
C01E C020 H020 119.4 . . ?
C01V C020 C01E 121.2(11) . . ?
C01V C020 H020 119.4 . . ?
C01D C021 H021 119.8 . . ?
C01U C021 C01D 120.5(11) . . ?
C01U C021 H021 119.8 . . ?

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
Cu05 P00A C00F C00J -109.4(8) . . . . ?
Cu05 P00A C00F C01O 64.1(8) . . . . ?
Cu05 P00A C00M C00X 36.8(9) . . . . ?
Cu05 P00A C00M C013 -140.8(8) . . . . ?
Cu05 P00A C00R C00W -139.7(8) . . . . ?
Cu05 P00A C00R C01Q 37.9(9) . . . . ?
Cu05 N00D C00S C018 -177.8(8) . . . 7_565 ?
Cu05 N00D C018 C00S 177.9(8) . . . 7_565 ?
Cu06 P008 C00E C00H 50.3(9) . . . . ?
Cu06 P008 C00E C00I -131.2(8) . . . . ?
Cu06 P008 C00K C016 32.8(9) . . . . ?
Cu06 P008 C00K C01D -146.5(8) . . . . ?
Cu06 P008 C00L C00O -139.5(8) . . . . ?
Cu06 P008 C00L C00Z 40.6(9) . . . . ?
Cu06 N00C C019 C015 166.4(8) . . . . ?
Cu06 N00C C01A C014 -167.7(8) . . . . ?
Cu07 P009 C00G C00T 34.1(9) . . . . ?
Cu07 P009 C00G C017 -144.1(8) . . . . ?
Cu07 P009 C00P C00Q 72.3(8) . . . . ?
Cu07 P009 C00P C01F -95.0(10) . . . . ?
Cu07 P009 C00Y C01C -154.1(7) . . . . ?
Cu07 P009 C00Y C01L 24.0(9) . . . . ?
Cu07 N00B C014 C01A -179.6(8) . . . . ?
Cu07 N00B C015 C019 179.0(8) . . . . ?
P008 C00E C00H C00V 177.6(8) . . . . ?
P008 C00E C00I C011 -178.2(8) . . . . ?
P008 C00K C016 C012 179.4(8) . . . . ?
P008 C00K C01D C021 -179.6(10) . . . . ?
P008 C00L C00O C00U 178.4(8) . . . . ?
P008 C00L C00Z C01W -178.1(9) . . . . ?
P009 C00G C00T C01N 179.0(9) . . . . ?
P009 C00G C017 C01T 179.5(9) . . . . ?
P009 C00P C00Q C01E -170.2(8) . . . . ?
P009 C00P C01F C01V 167.7(11) . . . . ?
P009 C00Y C01C C01S 177.0(8) . . . . ?
P009 C00Y C01L C01H -178.7(8) . . . . ?
P00A C00F C00J C00N 171.2(8) . . . . ?
P00A C00F C01O C010 -174.8(8) . . . . ?
P00A C00M C00X C01I 178.8(8) . . . . ?
P00A C00M C013 C01Y 178.9(9) . . . . ?
P00A C00R C00W C01B 178.8(9) . . . . ?
P00A C00R C01Q C01Z -178.3(9) . . . . ?
N00B C014 C01A N00C 0.2(16) . . . . ?
N00B C015 C019 N00C 1.1(17) . . . . ?
C00E P008 C00K C016 -98.5(8) . . . . ?
C00E P008 C00K C01D 82.3(10) . . . . ?
C00E P008 C00L C00O -11.6(10) . . . . ?
C00E P008 C00L C00Z 168.6(8) . . . . ?
C00E C00H C00V C01G 1.0(17) . . . . ?
C00E C00I C011 C01G 0.6(16) . . . . ?
C00F P00A C00M C00X -83.5(8) . . . . ?
C00F P00A C00M C013 98.9(9) . . . . ?
C00F P00A C00R C00W -18.5(9) . . . . ?
C00F P00A C00R C01Q 159.1(8) . . . . ?
C00F C00J C00N C01J 3.8(17) . . . . ?
C00G P009 C00P C00Q -164.1(8) . . . . ?
C00G P009 C00P C01F 28.7(11) . . . . ?
C00G P009 C00Y C01C 72.3(9) . . . . ?
C00G P009 C00Y C01L -109.6(8) . . . . ?
C00G C00T C01N C01M 2.1(17) . . . . ?
C00G C017 C01T C01M 0.6(18) . . . . ?
C00H C00E C00I C011 0.2(15) . . . . ?
C00H C00V C01G C011 -0.1(17) . . . . ?
C00I C00E C00H C00V -1.0(15) . . . . ?
C00I C011 C01G C00V -0.7(16) . . . . ?
C00J C00F C01O C010 -1.0(15) . . . . ?
C00J C00N C01J C010 -2.0(18) . . . . ?
C00K P008 C00E C00H 179.8(8) . . . . ?
C00K P008 C00E C00I -1.8(9) . . . . ?
C00K P008 C00L C00O 95.7(9) . . . . ?
C00K P008 C00L C00Z -84.1(9) . . . . ?
C00K C01D C021 C01U 0(2) . . . . ?
C00L P008 C00E C00H -72.9(9) . . . . ?
C00L P008 C00E C00I 105.6(9) . . . . ?
C00L P008 C00K C016 154.6(8) . . . . ?
C00L P008 C00K C01D -24.7(10) . . . . ?
C00L C00O C00U C01K 0.1(15) . . . . ?
C00L C00Z C01W C01K -0.7(18) . . . . ?
C00M P00A C00F C00J 13.9(10) . . . . ?
C00M P00A C00F C01O -172.6(8) . . . . ?
C00M P00A C00R C00W 91.3(9) . . . . ?
C00M P00A C00R C01Q -91.1(9) . . . . ?
C00M C00X C01I C01P 2.8(17) . . . . ?
C00M C013 C01Y C01P 1.4(19) . . . . ?
C00O C00L C00Z C01W 2.1(16) . . . . ?
C00O C00U C01K C01W 1.3(17) . . . . ?
C00P P009 C00G C00T -82.0(9) . . . . ?
C00P P009 C00G C017 99.8(9) . . . . ?
C00P P009 C00Y C01C -38.3(9) . . . . ?
C00P P009 C00Y C01L 139.8(8) . . . . ?
C00P C00Q C01E C020 2.5(16) . . . . ?
C00P C01F C01V C020 1(2) . . . . ?
C00Q C00P C01F C01V 0.6(18) . . . . ?
C00Q C01E C020 C01V -0.9(19) . . . . ?
C00R P00A C00F C00J 124.5(8) . . . . ?
C00R P00A C00F C01O -62.0(8) . . . . ?
C00R P00A C00M C00X 167.6(8) . . . . ?
C00R P00A C00M C013 -10.0(10) . . . . ?
C00R C00W C01B C01R -1.3(17) . . . . ?
C00R C01Q C01Z C01R 0.3(19) . . . . ?
C00S N00D C018 C00S -1.5(16) . . . 7_565 ?
C00T C00G C017 C01T 1.4(16) . . . . ?
C00U C01K C01W C00Z -1.0(18) . . . . ?
C00W C00R C01Q C01Z -0.6(17) . . . . ?
C00W C01B C01R C01Z 0.9(18) . . . . ?
C00X C00M C013 C01Y 1.3(17) . . . . ?
C00X C01I C01P C01Y 0(2) . . . . ?
C00Y P009 C00G C00T 168.5(8) . . . . ?
C00Y P009 C00G C017 -9.6(10) . . . . ?
C00Y P009 C00P C00Q -52.4(9) . . . . ?
C00Y P009 C00P C01F 140.3(10) . . . . ?
C00Y C01C C01S C01X 2.0(17) . . . . ?
C00Z C00L C00O C00U -1.8(15) . . . . ?
C012 C01U C021 C01D 0(2) . . . . ?
C013 C00M C00X C01I -3.4(16) . . . . ?
C014 N00B C015 C019 -0.7(15) . . . . ?
C015 N00B C014 C01A 0.0(15) . . . . ?
C016 C00K C01D C021 1.1(17) . . . . ?
C016 C012 C01U C021 0.3(18) . . . . ?
C017 C00G C00T C01N -2.8(16) . . . . ?
C018 N00D C00S C018 1.6(16) . . . 7_565 ?
C019 N00C C01A C014 0.1(15) . . . . ?
C01A N00C C019 C015 -0.8(15) . . . . ?
C01B C01R C01Z C01Q -0.4(19) . . . . ?
C01C C00Y C01L C01H -0.6(15) . . . . ?
C01C C01S C01X C01H -1.3(18) . . . . ?
C01D C00K C016 C012 -1.3(16) . . . . ?
C01F C00P C00Q C01E -2.4(16) . . . . ?
C01F C01V C020 C01E -1(2) . . . . ?
C01I C01P C01Y C013 -2(2) . . . . ?
C01J C010 C01O C00F 2.8(17) . . . . ?
C01L C00Y C01C C01S -1.0(16) . . . . ?
C01L C01H C01X C01S -0.4(19) . . . . ?
C01N C01M C01T C017 -1.2(19) . . . . ?
C01O C00F C00J C00N -2.3(15) . . . . ?
C01O C010 C01J C00N -1.3(17) . . . . ?
C01Q C00R C00W C01B 1.1(16) . . . . ?
C01T C01M C01N C00T -0.1(18) . . . . ?
C01U C012 C016 C00K 0.6(16) . . . . ?
C01X C01H C01L C00Y 1.3(17) . . . . ?

_olex2_submission_original_sample_id CIPP150K
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.376
_oxdiff_exptl_absorpt_empirical_full_min 0.665
_exptl_crystal_preparation       Luminescent
