# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_cage1
_audit_block_doi                 10.5517/ccdc.csd.cc20ncbd
_database_code_depnum_ccdc_archive 'CCDC 1866613'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C88 H98 Cu10 N48 O, 3(Cl O4), Cl0.7 O2, Cl0.3 O2, 6(C3 H7 N O)'
_chemical_formula_sum            'C106 H140 Cl4 Cu10 N54 O23'
_chemical_formula_weight         3315.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCuCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.28850(10)
_cell_length_b                   25.78600(10)
_cell_length_c                   26.57420(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.7950(10)
_cell_angle_gamma                90
_cell_volume                     14278.08(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52455
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.4000
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   0.756
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6784
_exptl_crystal_size_max          0.2
_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  0.0187
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83018
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.732
_diffrn_reflns_theta_min         3.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  27.00   0.50    0.50    --   -0.90 -82.00-150.00   52
  2  ω      9.00  35.00   0.50    0.50    --   -0.90  82.00-120.00   52
  3  ω    -22.00  90.00   0.50    0.50    --    0.90  38.00  60.00  224
  4  ω    -32.00  16.00   0.50    0.50    --    0.90  82.00 -30.00   96
  5  ω     16.00 132.00   0.50    0.50    --  105.10 -82.00 -90.00  232
  6  ω     80.00 171.00   0.50    0.50    --  105.10  57.00  90.00  182
  7  ω     31.00 132.00   0.50    0.50    --  105.10 -57.00 -30.00  202
  8  ω     88.00 128.00   0.50    0.50    --  105.10  82.00  90.00   80
  9  ω    160.00 187.00   0.50    0.50    --  105.10  82.00  60.00   54
 10  ω     88.00 115.00   0.50    0.50    --  105.10 -82.00   0.00   54
 11  ω     73.00 190.00   0.50    0.50    --  105.10  19.00  30.00  234
 12  ω     55.00 139.00   0.50    0.50    --  105.10 -82.00 -20.73  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0222322000
_diffrn_orient_matrix_UB_12      -0.0554943000
_diffrn_orient_matrix_UB_13      -0.0058819000
_diffrn_orient_matrix_UB_21      -0.0566149000
_diffrn_orient_matrix_UB_22      -0.0221139000
_diffrn_orient_matrix_UB_23      0.0136394000
_diffrn_orient_matrix_UB_31      -0.0419914000
_diffrn_orient_matrix_UB_32      0.0003632000
_diffrn_orient_matrix_UB_33      -0.0602236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26404
_reflns_number_total             29158
_reflns_odcompleteness_completeness 99.20
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1820
_refine_ls_number_reflns         29158
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.082
_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)+(0.0992P)²+49.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O4-Cl0A
 1.44 with sigma of 0.01
 O5-Cl0A
 1.44 with sigma of 0.01
 O3-Cl0A
 1.44 with sigma of 0.01
 Cl0A-O2
 1.44 with sigma of 0.01
 Cl2-O27
 1.44 with sigma of 0.01
 Cl2-O25
 1.44 with sigma of 0.01
 Cl2-O24
 1.44 with sigma of 0.01
 Cl2-O26
 1.44 with sigma of 0.01
 Cl0A-O3
 1.44 with sigma of 0.01
 Cl0A-O4
 1.44 with sigma of 0.01
 O5-O3
 2.35 with sigma of 0.02
 O5-O2
 2.35 with sigma of 0.02
 O2-O3
 2.35 with sigma of 0.02
 O5-O4
 2.35 with sigma of 0.02
 O4-O3
 2.35 with sigma of 0.02
 O4-O2
 2.35 with sigma of 0.02
 O26-O25
 2.35 with sigma of 0.02
 O26-O24
 2.35 with sigma of 0.02
 O24-O25
 2.35 with sigma of 0.02
 O26-O27
 2.35 with sigma of 0.02
 O27-O25
 2.35 with sigma of 0.02
 O27-O24
 2.35 with sigma of 0.02
 O25-O24
 2.35 with sigma of 0.02
3. Rigid bond restraints
 O8, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O26, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O26, O24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O26, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O24, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O25, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O8 \\sim O6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O9 \\sim O6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C12 \\sim O20: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O6 \\sim O7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O6 \\sim O8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O6 \\sim O9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O3 \\sim O26: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O24: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O25 \\sim Cl2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C12) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O6) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O24) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O25) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O26) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O24) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(O25) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(O26) = Uanis(O4)
Uanis(O26) = Uanis(O5)
5. Others
 Fixed Sof: Cl2(0.7) O2(0.75) O26(0.5) Cl0A(0.3) O25(0.5) O24(0.5) O3(0.7)
 O27(0.5) O4(0.25) O5(0.3)
6.a Rotating group:
 O1(H1A,H1B)
6.b Secondary CH2 refined with riding coordinates:
 C037(H03A,H03B), C03D(H03E,H03F), C03G(H03I,H03J), C03H(H03K,H03L), C03K(H03N,
 H03O), C03L(H03P,H03Q), C03M(H03R,H03S), C03O(H03U,H03V), C03P(H03W,H03X),
 C03S(H03,H), C03X(H2AA,HA), C03Y(H3AA,HB), C045(H04A,H04B), C049(H04C,H04D),
 C04C(H04F,H04G), C04F(H04H,H04I), C04L(H04L,H04M), C04M(H04N,H04O), C04Q(H04P,
 H04Q), C04R(H04R,H04S), C04W(H04T,H04U), C04X(H04W,H04X), C050(H05A,H05B),
 C053(H05C,H05D)
6.c Aromatic/amide H refined with riding coordinates:
 C01W(H01W), C020(H020), C023(H023), C024(H024), C026(H026), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02D(H02D), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02N(H02N), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02T(H02T), C02V(H02V), C02W(H02W), C02X(H02X), C02Z(H02Z),
 C032(H032), C033(H033), C035(H035), C036(H036), C038(H038), C039(H039),
 C03A(H03C), C03B(H03D), C03E(H03G), C03F(H03H), C03I(H03M), C03N(H03T),
 C03Q(H03Y), C03R(H03Z), C03U(H0AA), C03V(H1AA), C040(H040), C042(H042),
 C046(H046), C048(H048), C04B(H04E), C04E(H04Y), C04G(H04J), C04I(H04K),
 C04P(H5AA), C04U(H7AA), C04V(H04V), C04Y(H8AA), C052(H052), C12(H12)
6.d Idealised Me refined as rotating group:
 C04H(H04Z,HC,HD), C04K(H04,HE,HF), C04O(H4AA,HG,HH), C04S(H6AA,HI,HJ),
 C055(H05Q,H05R,H05S), C059(H05T,H05U,H05V), C05A(H05K,H05L,H05M), C05E(H05N,
 H05O,H05P), C05F(H05E,H05F,H05G), C05H(H05W,H05X,H05Y), C05I(H05H,H05I,H05J),
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24878(2) 0.22642(2) 0.75101(2) 0.01325(11) Uani 1 1 d . . . . .
Cu2 Cu 0.31844(2) 0.29609(2) 0.55859(2) 0.01394(11) Uani 1 1 d . . . . .
Cu4 Cu 0.17585(2) 0.29713(2) 0.94171(2) 0.01354(11) Uani 1 1 d . . . . .
Cu6 Cu 0.09327(2) 0.45460(2) 0.51825(2) 0.01591(11) Uani 1 1 d . . . . .
Cu8 Cu 0.40198(2) 0.45460(2) 0.98089(2) 0.01555(11) Uani 1 1 d . . . . .
Cu5 Cu -0.03083(2) 0.28945(2) 0.62454(2) 0.01720(12) Uani 1 1 d . . . . .
Cu9 Cu 0.00164(3) 0.46802(2) 0.79458(2) 0.02105(13) Uani 1 1 d . . . . .
Cu3 Cu 0.52867(2) 0.29743(2) 0.86905(2) 0.02087(13) Uani 1 1 d . . . . .
Cu10 Cu 0.24387(2) 0.52892(2) 0.75018(2) 0.02195(13) Uani 1 1 d . . . . .
Cu7 Cu 0.48209(3) 0.47737(2) 0.69739(2) 0.02557(14) Uani 1 1 d . . . . .
Cl0B Cl 0.24481(5) 0.02903(4) 0.85978(4) 0.0318(2) Uani 1 1 d . . . . .
Cl00 Cl 0.27403(6) 0.03077(5) 0.65135(5) 0.0414(3) Uani 1 1 d . . . . .
Cl1 Cl 0.30765(7) 0.71654(6) 0.88835(6) 0.0550(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25080(9) 0.37750(6) 0.73314(8) 0.0431(4) Uani 0.7 1 d D U P A 1
O1 O 0.25241(12) 0.13186(11) 0.75283(10) 0.0263(6) Uani 1 1 d . . . . .
H1A H 0.250252 0.120563 0.721965 0.039 Uiso 1 1 d GR . . . .
H1B H 0.218801 0.120128 0.756813 0.039 Uiso 1 1 d GR . . . .
N11 N 0.12698(14) 0.23035(11) 0.93776(12) 0.0174(6) Uani 1 1 d . . . . .
N9 N 0.37173(14) 0.23161(11) 0.56556(12) 0.0177(6) Uani 1 1 d . . . . .
N44 N 0.04668(13) 0.39754(11) 0.54015(11) 0.0166(6) Uani 1 1 d . . . . .
N17 N 0.25069(13) 0.35071(11) 0.53608(11) 0.0167(6) Uani 1 1 d . . . . .
N1 N 0.27388(13) 0.22751(11) 0.68569(11) 0.0150(5) Uani 1 1 d . . . . .
N42 N 0.44878(13) 0.39868(11) 0.95777(11) 0.0164(5) Uani 1 1 d . . . . .
N19 N 0.24204(13) 0.35285(11) 0.96293(11) 0.0154(5) Uani 1 1 d . . . . .
N3 N 0.22326(13) 0.22799(11) 0.81629(11) 0.0165(6) Uani 1 1 d . . . . .
N23 N 0.32266(13) 0.41079(11) 0.98661(12) 0.0170(6) Uani 1 1 d . . . . .
N6 N 0.44189(14) 0.26401(12) 0.83161(12) 0.0192(6) Uani 1 1 d . . . . .
N13 N 0.32394(14) 0.31240(11) 0.48567(12) 0.0184(6) Uani 1 1 d . . . . .
N36 N 0.11158(15) 0.52381(12) 0.49024(12) 0.0196(6) Uani 1 1 d . . . . .
N15 N 0.16940(14) 0.31502(11) 1.01367(12) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.34157(13) 0.23356(12) 0.79628(11) 0.0164(6) Uani 1 1 d . . . . .
N21 N 0.17370(14) 0.41139(12) 0.51378(12) 0.0192(6) Uani 1 1 d . . . . .
N8 N 0.05513(14) 0.25768(11) 0.66606(12) 0.0179(6) Uani 1 1 d . . . . .
N4 N 0.15553(13) 0.22900(11) 0.70521(11) 0.0157(5) Uani 1 1 d . . . . .
N7 N 0.20055(13) 0.26197(11) 0.88480(11) 0.0153(5) Uani 1 1 d . . . . .
N34 N 0.38531(14) 0.52397(12) 1.00944(12) 0.0190(6) Uani 1 1 d . . . . .
N12 N -0.04468(14) 0.21868(12) 0.58834(12) 0.0204(6) Uani 1 1 d . . . . .
N5 N 0.29521(13) 0.26095(11) 0.61618(11) 0.0153(5) Uani 1 1 d . . . . .
N48 N -0.00379(14) 0.33482(11) 0.56825(12) 0.0181(6) Uani 1 1 d . . . . .
N46 N 0.50186(14) 0.33967(12) 0.92726(12) 0.0190(6) Uani 1 1 d . . . . .
N40 N 0.02958(14) 0.43567(12) 0.44396(12) 0.0196(6) Uani 1 1 d . . . . .
N26 N 0.29542(15) 0.52347(12) 0.82989(12) 0.0213(6) Uani 1 1 d . . . . .
N20 N -0.03415(13) 0.34788(12) 0.67397(12) 0.0189(6) Uani 1 1 d . . . . .
N38 N 0.46758(14) 0.43575(12) 1.05445(12) 0.0196(6) Uani 1 1 d . . . . .
N27 N 0.32528(15) 0.53093(13) 0.73651(13) 0.0236(6) Uani 1 1 d . . . . .
N32 N 0.13573(14) 0.49040(12) 0.58986(12) 0.0192(6) Uani 1 1 d . . . . .
N29 N 0.07735(15) 0.49878(12) 0.78222(13) 0.0226(6) Uani 1 1 d . . . . .
N10 N 0.54557(15) 0.22818(13) 0.90768(13) 0.0254(7) Uani 1 1 d . . . . .
N18 N 0.52696(14) 0.35632(13) 0.81845(13) 0.0225(6) Uani 1 1 d . . . . .
N25 N 0.16155(15) 0.52732(12) 0.76341(12) 0.0226(6) Uani 1 1 d . . . . .
N43 N 0.43949(15) 0.41918(13) 0.64813(13) 0.0236(6) Uani 1 1 d . . . . .
N41 N 0.04483(14) 0.41082(12) 0.84514(12) 0.0208(6) Uani 1 1 d . . . . .
N30 N 0.35659(14) 0.48995(12) 0.90933(12) 0.0188(6) Uani 1 1 d . . . . .
N45 N 0.09335(14) 0.34145(12) 0.89358(13) 0.0213(6) Uani 1 1 d . . . . .
N28 N 0.19381(15) 0.52407(13) 0.66998(12) 0.0234(6) Uani 1 1 d . . . . .
N47 N 0.39502(15) 0.34773(13) 0.60197(13) 0.0249(7) Uani 1 1 d . . . . .
O17 O 0.2520(2) 0.08113(13) 0.65679(15) 0.0469(9) Uani 1 1 d . . . . .
N22 N 0.52195(15) 0.42551(13) 0.76548(13) 0.0262(7) Uani 1 1 d . . . . .
O2 O 0.2498(5) 0.3315(3) 0.7469(4) 0.080(4) Uani 0.75 1 d D . P B 2
O26 O 0.2349(7) 0.4227(4) 0.7555(6) 0.056(2) Uani 0.5 1 d D U P A 1
N33 N -0.03539(16) 0.53983(13) 0.77036(14) 0.0264(7) Uani 1 1 d . . . . .
N37 N -0.07052(16) 0.45059(14) 0.82147(14) 0.0280(7) Uani 1 1 d . . . . .
N16 N -0.12682(14) 0.30435(13) 0.59266(13) 0.0244(7) Uani 1 1 d . . . . .
N24 N -0.03329(15) 0.41736(12) 0.72557(13) 0.0216(6) Uani 1 1 d . . . . .
O21 O 0.21636(18) 0.89418(14) 0.51206(14) 0.0455(8) Uani 1 1 d . . . . .
O14 O 0.27833(18) 0.00216(16) 0.69632(16) 0.0528(9) Uani 1 1 d . . . . .
N39 N 0.54715(16) 0.46851(14) 0.66112(15) 0.0309(8) Uani 1 1 d . . . . .
N31 N 0.40775(15) 0.50548(12) 0.71365(13) 0.0238(6) Uani 1 1 d . . . . .
N14 N 0.62505(15) 0.31186(15) 0.89432(14) 0.0320(8) Uani 1 1 d . . . . .
C01W C 0.20831(16) 0.37708(13) 0.55095(14) 0.0174(6) Uani 1 1 d . . . . .
H01W H 0.203145 0.372244 0.583857 0.021 Uiso 1 1 calc R . . . .
N50 N 0.19384(16) 0.95335(13) 0.44414(14) 0.0267(7) Uani 1 1 d . . . . .
O18 O -0.02426(17) 0.06614(13) 0.56980(15) 0.0472(8) Uani 1 1 d . . . . .
C020 C 0.28566(16) 0.37820(13) 0.94839(14) 0.0169(6) Uani 1 1 d . . . . .
H020 H 0.290072 0.373814 0.915143 0.020 Uiso 1 1 calc R . . . .
C021 C 0.49987(16) 0.37973(14) 1.00079(14) 0.0180(7) Uani 1 1 d . . . . .
C022 C -0.00311(16) 0.37822(13) 0.49619(14) 0.0176(7) Uani 1 1 d . . . . .
C023 C 0.36981(17) 0.20058(14) 0.60265(15) 0.0196(7) Uani 1 1 d . . . . .
H023 H 0.393185 0.169857 0.609939 0.023 Uiso 1 1 calc R . . . .
C024 C 0.21020(16) 0.34973(14) 1.04021(14) 0.0196(7) Uani 1 1 d . . . . .
H024 H 0.212655 0.360594 1.074259 0.023 Uiso 1 1 calc R . . . .
O12 O 0.2482(3) 0.08106(15) 0.84697(15) 0.0661(13) Uani 1 1 d . . . . .
C026 C 0.11372(15) 0.26792(14) 0.70048(14) 0.0177(7) Uani 1 1 d . . . . .
H026 H 0.124734 0.298915 0.719425 0.021 Uiso 1 1 calc R . . . .
C027 C 0.25156(16) 0.37066(13) 1.01432(14) 0.0165(6) Uani 1 1 d . . . . .
C028 C 0.12957(17) 0.19951(14) 0.90091(14) 0.0199(7) Uani 1 1 d . . . . .
H028 H 0.107515 0.168151 0.894366 0.024 Uiso 1 1 calc R . . . .
C029 C 0.35574(17) 0.55646(14) 0.97236(15) 0.0204(7) Uani 1 1 d . . . . .
H029 H 0.346215 0.589753 0.980716 0.024 Uiso 1 1 calc R . . . .
C02A C 0.28495(17) 0.34825(15) 0.46011(15) 0.0211(7) Uani 1 1 d . . . . .
H02A H 0.283590 0.359753 0.426550 0.025 Uiso 1 1 calc R . . . .
O13 O 0.2473(2) -0.00113(19) 0.81579(17) 0.0651(12) Uani 1 1 d . . . . .
C02C C 0.31694(16) 0.19547(13) 0.67531(14) 0.0172(6) Uani 1 1 d . . . . .
H02C H 0.334400 0.165365 0.694073 0.021 Uiso 1 1 calc R . . . .
C02D C 0.00335(17) 0.18805(14) 0.60604(14) 0.0203(7) Uani 1 1 d . . . . .
H02D H 0.002107 0.154550 0.592732 0.024 Uiso 1 1 calc R . . . .
C02E C 0.33781(17) 0.53950(14) 0.91730(14) 0.0190(7) Uani 1 1 d . . . . .
N49 N -0.07437(17) 0.00455(14) 0.50754(15) 0.0327(8) Uani 1 1 d . . . . .
C02G C 0.13600(18) 0.48820(15) 0.78229(15) 0.0227(7) Uani 1 1 d . . . . .
H02G H 0.156975 0.456913 0.794222 0.027 Uiso 1 1 calc R . . . .
C02H C 0.14246(17) 0.55537(14) 0.52731(15) 0.0214(7) Uani 1 1 d . . . . .
H02H H 0.154306 0.587977 0.519113 0.026 Uiso 1 1 calc R . . . .
C02I C 0.38233(15) 0.27248(14) 0.79745(14) 0.0188(7) Uani 1 1 d . . . . .
H02I H 0.370167 0.302268 0.776553 0.023 Uiso 1 1 calc R . . . .
C02J C -0.01041(16) 0.40015(14) 0.44464(14) 0.0195(7) Uani 1 1 d . . . . .
H02J H -0.042579 0.389129 0.413288 0.023 Uiso 1 1 calc R . . . .
C02K C 0.50781(16) 0.40128(14) 1.05291(14) 0.0197(7) Uani 1 1 d . . . . .
H02K H 0.540752 0.390507 1.083887 0.024 Uiso 1 1 calc R . . . .
C02L C 0.24348(16) 0.36982(14) 0.48569(14) 0.0183(7) Uani 1 1 d . . . . .
C02M C 0.16800(16) 0.21521(13) 0.86989(14) 0.0166(6) Uani 1 1 d . . . . .
C02N C 0.26271(15) 0.26589(13) 0.64923(13) 0.0158(6) Uani 1 1 d . . . . .
H02N H 0.234861 0.293287 0.647341 0.019 Uiso 1 1 calc R . . . .
O23 O 0.4826(2) 0.66259(16) 0.83274(17) 0.0589(10) Uani 1 1 d . . . . .
C02P C 0.04389(16) 0.37027(13) 0.58164(14) 0.0176(6) Uani 1 1 d . . . . .
H02P H 0.072188 0.375138 0.616719 0.021 Uiso 1 1 calc R . . . .
C02Q C 0.09811(17) 0.38184(14) 0.86320(14) 0.0189(7) Uani 1 1 d . . . . .
H02Q H 0.134835 0.388954 0.855478 0.023 Uiso 1 1 calc R . . . .
C02R C 0.18177(17) 0.19501(14) 0.82768(14) 0.0190(7) Uani 1 1 d . . . . .
H02R H 0.165711 0.164178 0.809819 0.023 Uiso 1 1 calc R . . . .
C02S C 0.15844(17) 0.53882(14) 0.58248(15) 0.0203(7) Uani 1 1 d . . . . .
C02T C 0.23265(16) 0.26712(13) 0.85174(13) 0.0164(6) Uani 1 1 d . . . . .
H02T H 0.259277 0.295211 0.852886 0.020 Uiso 1 1 calc R . . . .
C02U C 0.05956(16) 0.20813(14) 0.64773(14) 0.0185(7) Uani 1 1 d . . . . .
C02V C 0.37729(17) 0.19734(14) 0.83135(14) 0.0191(7) Uani 1 1 d . . . . .
H02V H 0.362639 0.165664 0.839163 0.023 Uiso 1 1 calc R . . . .
C02W C 0.12152(16) 0.19093(14) 0.67208(13) 0.0174(6) Uani 1 1 d . . . . .
H02W H 0.137353 0.158833 0.666764 0.021 Uiso 1 1 calc R . . . .
C02X C 0.34907(18) 0.49435(15) 0.71286(15) 0.0228(7) Uani 1 1 d . . . . .
H02X H 0.326893 0.464367 0.697527 0.027 Uiso 1 1 calc R . . . .
N35 N 0.51903(17) 0.54832(14) 0.72533(17) 0.0368(9) Uani 1 1 d . . . . .
C02Z C 0.30095(16) 0.40616(14) 1.02835(14) 0.0186(7) Uani 1 1 d . . . . .
H02Z H 0.316832 0.423992 1.060832 0.022 Uiso 1 1 calc R . . . .
C030 C 0.06432(18) 0.54833(14) 0.76166(16) 0.0234(7) Uani 1 1 d . . . . .
C031 C 0.43922(17) 0.21600(15) 0.85329(14) 0.0209(7) Uani 1 1 d . . . . .
C032 C 0.45241(16) 0.37324(13) 0.91530(14) 0.0181(7) Uani 1 1 d . . . . .
H032 H 0.423400 0.378198 0.880509 0.022 Uiso 1 1 calc R . . . .
C033 C -0.03352(16) 0.33985(14) 0.51392(14) 0.0193(7) Uani 1 1 d . . . . .
H033 H -0.068515 0.320554 0.492486 0.023 Uiso 1 1 calc R . . . .
C034 C 0.32995(15) 0.21539(13) 0.63241(14) 0.0158(6) Uani 1 1 d . . . . .
C035 C 0.48991(17) 0.38805(15) 0.78045(15) 0.0236(7) Uani 1 1 d . . . . .
H035 H 0.445544 0.384519 0.765542 0.028 Uiso 1 1 calc R . . . .
C036 C 0.49702(18) 0.19773(16) 0.89390(15) 0.0250(8) Uani 1 1 d . . . . .
H036 H 0.499130 0.165197 0.909543 0.030 Uiso 1 1 calc R . . . .
C037 C 0.12317(18) 0.29345(15) 1.03546(15) 0.0224(7) Uani 1 1 d . . . . .
H03A H 0.081436 0.309033 1.017294 0.027 Uiso 1 1 calc R . . . .
H03B H 0.136387 0.301785 1.073444 0.027 Uiso 1 1 calc R . . . .
C038 C 0.53180(16) 0.34361(14) 0.98182(15) 0.0205(7) Uani 1 1 d . . . . .
H038 H 0.567769 0.324932 1.002581 0.025 Uiso 1 1 calc R . . . .
C039 C 0.00075(17) 0.37910(14) 0.71354(15) 0.0207(7) Uani 1 1 d . . . . .
H039 H 0.044681 0.374893 0.731288 0.025 Uiso 1 1 calc R . . . .
C03A C 0.39148(17) 0.38486(14) 0.63576(15) 0.0212(7) Uani 1 1 d . . . . .
H03C H 0.358539 0.386696 0.649500 0.025 Uiso 1 1 calc R . . . .
C03B C 0.33005(17) 0.48241(15) 0.85661(14) 0.0203(7) Uani 1 1 d . . . . .
H03D H 0.334779 0.451915 0.839704 0.024 Uiso 1 1 calc R . . . .
C03C C -0.09615(17) 0.36720(15) 0.65920(15) 0.0219(7) Uani 1 1 d . . . . .
C03D C 0.36879(18) 0.29028(15) 0.46274(15) 0.0223(7) Uani 1 1 d . . . . .
H03E H 0.409504 0.308352 0.477284 0.027 Uiso 1 1 calc R . . . .
H03F H 0.352188 0.295431 0.424067 0.027 Uiso 1 1 calc R . . . .
C03E C 0.19626(17) 0.40698(15) 0.47246(15) 0.0213(7) Uani 1 1 d . . . . .
H03G H 0.182030 0.425970 0.440645 0.026 Uiso 1 1 calc R . . . .
C03F C 0.11642(18) 0.56612(15) 0.75020(16) 0.0247(8) Uani 1 1 d . . . . .
H03H H 0.120272 0.598441 0.736111 0.030 Uiso 1 1 calc R . . . .
C03G C 0.02619(18) 0.45946(15) 0.39296(14) 0.0228(7) Uani 1 1 d . . . . .
H03I H -0.013840 0.449739 0.364971 0.027 Uiso 1 1 calc R . . . .
H03J H 0.061172 0.446593 0.382775 0.027 Uiso 1 1 calc R . . . .
C03H C 0.08768(18) 0.21678(15) 0.97004(15) 0.0220(7) Uani 1 1 d . . . . .
H03K H 0.082081 0.179452 0.969525 0.026 Uiso 1 1 calc R . . . .
H03L H 0.045586 0.232430 0.954006 0.026 Uiso 1 1 calc R . . . .
C03I C 0.15824(17) 0.48371(15) 0.64272(15) 0.0228(7) Uani 1 1 d . . . . .
H03M H 0.150351 0.454153 0.659448 0.027 Uiso 1 1 calc R . . . .
C03J C 0.42297(19) 0.55251(15) 0.74007(17) 0.0267(8) Uani 1 1 d . . . . .
C03K C 0.4020(2) 0.53830(15) 1.06608(15) 0.0260(8) Uani 1 1 d . . . . .
H03N H 0.369484 0.524819 1.079052 0.031 Uiso 1 1 calc R . . . .
H03O H 0.401837 0.575800 1.068966 0.031 Uiso 1 1 calc R . . . .
C03L C 0.47170(18) 0.45916(15) 1.10584(14) 0.0232(7) Uani 1 1 d . . . . .
H03P H 0.511969 0.449324 1.133459 0.028 Uiso 1 1 calc R . . . .
H03Q H 0.437036 0.446110 1.116340 0.028 Uiso 1 1 calc R . . . .
C03M C 0.11803(17) 0.23501(14) 1.02827(14) 0.0209(7) Uani 1 1 d . . . . .
H03R H 0.092895 0.221537 1.048586 0.025 Uiso 1 1 calc R . . . .
H03S H 0.160716 0.220236 1.043513 0.025 Uiso 1 1 calc R . . . .
C03N C 0.00304(19) 0.56939(15) 0.75744(17) 0.0273(8) Uani 1 1 d . . . . .
H03T H -0.008300 0.603205 0.745770 0.033 Uiso 1 1 calc R . . . .
C03O C 0.46752(19) 0.51775(16) 1.10169(15) 0.0263(8) Uani 1 1 d . . . . .
H03U H 0.499537 0.530076 1.087582 0.032 Uiso 1 1 calc R . . . .
H03V H 0.477964 0.532043 1.137559 0.032 Uiso 1 1 calc R . . . .
C03P C 0.41257(18) 0.21953(15) 0.53418(16) 0.0241(8) Uani 1 1 d . . . . .
H03W H 0.423200 0.182913 0.537775 0.029 Uiso 1 1 calc R . . . .
H03X H 0.452282 0.238982 0.548554 0.029 Uiso 1 1 calc R . . . .
C03Q C -0.0603(2) 0.40995(17) 0.85093(16) 0.0304(9) Uani 1 1 d . . . . .
H03Y H -0.091306 0.396506 0.863177 0.036 Uiso 1 1 calc R . . . .
C03R C 0.30064(17) 0.55969(15) 0.86830(15) 0.0216(7) Uani 1 1 d . . . . .
H03Z H 0.282220 0.592539 0.862433 0.026 Uiso 1 1 calc R . . . .
C03S C 0.37965(18) 0.23267(14) 0.47478(15) 0.0215(7) Uani 1 1 d . . . . .
H03 H 0.405473 0.219126 0.455092 0.026 Uiso 1 1 calc R . . . .
H H 0.338473 0.215154 0.461489 0.026 Uiso 1 1 calc R . . . .
C03U C 0.37224(18) 0.56791(16) 0.75416(16) 0.0274(8) Uani 1 1 d . . . . .
H0AA H 0.370063 0.598157 0.772503 0.033 Uiso 1 1 calc R . . . .
C03V C -0.09483(18) 0.40985(15) 0.69131(16) 0.0244(8) Uani 1 1 d . . . . .
H1AA H -0.130050 0.429997 0.689762 0.029 Uiso 1 1 calc R . . . .
C03W C 0.58848(17) 0.37532(17) 0.82838(17) 0.0278(8) Uani 1 1 d . . . . .
C03X C 0.09519(19) 0.53848(15) 0.43360(15) 0.0241(8) Uani 1 1 d . . . . .
H2AA H 0.127964 0.525307 0.420804 0.029 Uiso 1 1 calc R . . . .
HA H 0.095156 0.576002 0.430952 0.029 Uiso 1 1 calc R . . . .
C03Y C 0.03029(19) 0.51801(16) 0.39762(15) 0.0252(8) Uani 1 1 d . . . . .
H3AA H -0.002048 0.530083 0.411486 0.030 Uiso 1 1 calc R . . . .
HB H 0.020211 0.532572 0.361905 0.030 Uiso 1 1 calc R . . . .
O10 O 0.2992(2) 0.0193(2) 0.90781(16) 0.0728(14) Uani 1 1 d . . . . .
C040 C 0.19415(19) 0.55887(16) 0.63152(16) 0.0258(8) Uani 1 1 d . . . . .
H040 H 0.215075 0.590726 0.637609 0.031 Uiso 1 1 calc R . . . .
N54 N 0.0621(2) 0.72186(18) 0.72853(19) 0.0488(11) Uani 1 1 d . . . . .
C042 C 0.58444(19) 0.41769(17) 0.79578(17) 0.0290(9) Uani 1 1 d . . . . .
H042 H 0.618814 0.437550 0.794750 0.035 Uiso 1 1 calc R . . . .
C043 C 0.4757(2) 0.40350(18) 0.61879(18) 0.0328(9) Uani 1 1 d . . . . .
N52 N 0.3086(2) 0.95158(16) 1.04722(19) 0.0465(10) Uani 1 1 d . . . . .
C045 C -0.10269(17) 0.20184(16) 0.54390(16) 0.0266(8) Uani 1 1 d . . . . .
H04A H -0.102590 0.164335 0.541121 0.032 Uiso 1 1 calc R . . . .
H04B H -0.102045 0.216141 0.510336 0.032 Uiso 1 1 calc R . . . .
C046 C -0.14441(17) 0.34225(15) 0.61542(16) 0.0254(8) Uani 1 1 d . . . . .
H046 H -0.186967 0.353061 0.603849 0.031 Uiso 1 1 calc R . . . .
O22 O 0.2790(3) 0.88670(18) 0.98664(19) 0.0828(16) Uani 1 1 d . . . . .
C048 C 0.4834(2) 0.57468(17) 0.7441(2) 0.0351(10) Uani 1 1 d . . . . .
H048 H 0.496174 0.607004 0.759788 0.042 Uiso 1 1 calc R . . . .
C049 C -0.16332(18) 0.21902(17) 0.55226(18) 0.0303(9) Uani 1 1 d . . . . .
H04C H -0.161512 0.207966 0.587662 0.036 Uiso 1 1 calc R . . . .
H04D H -0.199816 0.202039 0.525832 0.036 Uiso 1 1 calc R . . . .
C04A C 0.00145(18) 0.38625(16) 0.86406(16) 0.0269(8) Uani 1 1 d . . . . .
C04B C 0.5335(2) 0.43189(19) 0.62669(19) 0.0373(10) Uani 1 1 d . . . . .
H04E H 0.560008 0.423949 0.607501 0.045 Uiso 1 1 calc R . . . .
C04C C -0.17349(18) 0.27753(17) 0.54751(18) 0.0311(9) Uani 1 1 d . . . . .
H04F H -0.169612 0.289514 0.514194 0.037 Uiso 1 1 calc R . . . .
H04G H -0.216448 0.285648 0.546359 0.037 Uiso 1 1 calc R . . . .
O11 O 0.1873(3) 0.0193(3) 0.86733(19) 0.101(2) Uani 1 1 d . . . . .
C04E C 0.2161(2) 0.93908(19) 0.49546(18) 0.0351(10) Uani 1 1 d . . . . .
H04Y H 0.232910 0.964900 0.521047 0.042 Uiso 1 1 calc R . . . .
C04F C -0.0985(2) 0.55883(18) 0.76678(19) 0.0347(10) Uani 1 1 d . . . . .
H04H H -0.129835 0.549114 0.732155 0.042 Uiso 1 1 calc R . . . .
H04I H -0.097433 0.596389 0.768862 0.042 Uiso 1 1 calc R . . . .
C04G C 0.63945(19) 0.34959(19) 0.86928(18) 0.0337(9) Uani 1 1 d . . . . .
H04J H 0.681863 0.359872 0.877525 0.040 Uiso 1 1 calc R . . . .
C04H C 0.1662(2) 0.91504(17) 0.40224(17) 0.0311(9) Uani 1 1 d . . . . .
H04Z H 0.188929 0.882863 0.412454 0.047 Uiso 1 1 calc GR . . . .
HC H 0.169468 0.927054 0.369130 0.047 Uiso 1 1 calc GR . . . .
HD H 0.121820 0.909868 0.397441 0.047 Uiso 1 1 calc GR . . . .
C04I C 0.03185(19) 0.34370(16) 0.89393(16) 0.0279(8) Uani 1 1 d . . . . .
H04K H 0.013783 0.320535 0.911322 0.033 Uiso 1 1 calc R . . . .
N53 N 0.4647(3) 0.74476(19) 0.8005(2) 0.0557(12) Uani 1 1 d . . . . .
C04K C 0.1929(2) 1.00695(16) 0.4274(2) 0.0338(9) Uani 1 1 d . . . . .
H04 H 0.209548 1.028723 0.458558 0.051 Uiso 1 1 calc GR . . . .
HE H 0.149552 1.016999 0.406962 0.051 Uiso 1 1 calc GR . . . .
HF H 0.218857 1.010600 0.405494 0.051 Uiso 1 1 calc GR . . . .
C04L C -0.1315(2) 0.47929(18) 0.80753(19) 0.0347(10) Uani 1 1 d . . . . .
H04L H -0.153262 0.469301 0.831809 0.042 Uiso 1 1 calc R . . . .
H04M H -0.159039 0.470472 0.771184 0.042 Uiso 1 1 calc R . . . .
C04M C 0.60558(19) 0.21242(19) 0.95005(17) 0.0334(9) Uani 1 1 d . . . . .
H04N H 0.605011 0.175248 0.955478 0.040 Uiso 1 1 calc R . . . .
H04O H 0.608910 0.229341 0.983533 0.040 Uiso 1 1 calc R . . . .
O6 O 0.3065(3) 0.6793(2) 0.9270(2) 0.0895(16) Uani 1 1 d . U . . .
C04O C -0.0870(2) 0.0390(2) 0.4616(2) 0.0426(11) Uani 1 1 d . . . . .
H4AA H -0.071607 0.073170 0.474012 0.064 Uiso 1 1 calc GR . . . .
HG H -0.132321 0.040338 0.441831 0.064 Uiso 1 1 calc GR . . . .
HH H -0.065329 0.026284 0.438651 0.064 Uiso 1 1 calc GR . . . .
C04P C -0.0446(2) 0.02154(18) 0.55727(19) 0.0350(9) Uani 1 1 d . . . . .
H5AA H -0.038528 -0.002047 0.585125 0.042 Uiso 1 1 calc R . . . .
C04Q C 0.66347(19) 0.2265(2) 0.93549(19) 0.0394(11) Uani 1 1 d . . . . .
H04P H 0.701122 0.209456 0.960401 0.047 Uiso 1 1 calc R . . . .
H04Q H 0.657033 0.213605 0.899649 0.047 Uiso 1 1 calc R . . . .
C04R C 0.67549(19) 0.2843(2) 0.9370(2) 0.0444(12) Uani 1 1 d . . . . .
H04R H 0.677833 0.297826 0.971676 0.053 Uiso 1 1 calc R . . . .
H04S H 0.716499 0.290642 0.933038 0.053 Uiso 1 1 calc R . . . .
C04S C -0.0948(2) -0.04911(18) 0.4970(2) 0.0420(11) Uani 1 1 d . . . . .
H6AA H -0.140198 -0.050302 0.477352 0.063 Uiso 1 1 calc GR . . . .
HI H -0.085229 -0.067224 0.530500 0.063 Uiso 1 1 calc GR . . . .
HJ H -0.072541 -0.065259 0.476162 0.063 Uiso 1 1 calc GR . . . .
O15 O 0.3368(2) 0.0367(3) 0.6475(2) 0.093(2) Uani 1 1 d . . . . .
C04U C 0.4572(3) 0.70504(19) 0.8313(2) 0.0460(12) Uani 1 1 d . . . . .
H7AA H 0.431821 0.710231 0.852128 0.055 Uiso 1 1 calc R . . . .
C04V C 0.4483(2) 0.3592(2) 0.5912(2) 0.0399(11) Uani 1 1 d . . . . .
H04V H 0.463989 0.340256 0.568685 0.048 Uiso 1 1 calc R . . . .
C04W C 0.6061(2) 0.49859(18) 0.6722(2) 0.0398(11) Uani 1 1 d . . . . .
H04T H 0.622931 0.492864 0.643569 0.048 Uiso 1 1 calc R . . . .
H04U H 0.638068 0.486739 0.705617 0.048 Uiso 1 1 calc R . . . .
C04X C -0.1194(2) 0.53724(18) 0.8115(2) 0.0387(10) Uani 1 1 d . . . . .
H04W H -0.086501 0.544926 0.845974 0.046 Uiso 1 1 calc R . . . .
H04X H -0.158423 0.554767 0.810302 0.046 Uiso 1 1 calc R . . . .
C04Y C 0.2818(3) 0.9321(2) 0.9983(2) 0.0470(12) Uani 1 1 d . . . . .
H8AA H 0.263607 0.955506 0.970368 0.056 Uiso 1 1 calc R . . . .
O19 O 0.0585(3) 0.7104(3) 0.6450(2) 0.104(2) Uani 1 1 d . . . . .
C050 C 0.5806(2) 0.56965(19) 0.7263(2) 0.0467(13) Uani 1 1 d . . . . .
H05A H 0.614821 0.556401 0.757610 0.056 Uiso 1 1 calc R . . . .
H05B H 0.579827 0.607093 0.729571 0.056 Uiso 1 1 calc R . . . .
C052 C 0.0852(4) 0.7070(2) 0.6918(2) 0.0617(16) Uani 1 1 d . . . . .
H052 H 0.126066 0.692505 0.703841 0.074 Uiso 1 1 calc R . . . .
C053 C 0.5944(2) 0.55591(19) 0.6763(2) 0.0471(13) Uani 1 1 d . . . . .
H05C H 0.631843 0.575047 0.676283 0.056 Uiso 1 1 calc R . . . .
H05D H 0.558349 0.566544 0.644900 0.056 Uiso 1 1 calc R . . . .
C055 C 0.3365(3) 0.9174(2) 1.0937(2) 0.0550(14) Uani 1 1 d . . . . .
H05Q H 0.318613 0.883219 1.084998 0.082 Uiso 1 1 calc GR . . . .
H05R H 0.326995 0.930671 1.123782 0.082 Uiso 1 1 calc GR . . . .
H05S H 0.382163 0.915741 1.102806 0.082 Uiso 1 1 calc GR . . . .
O9 O 0.3669(3) 0.7445(3) 0.9099(2) 0.115(2) Uani 1 1 d . U . . .
C059 C 0.3094(3) 1.0056(2) 1.0581(3) 0.0688(19) Uani 1 1 d . . . . .
H05T H 0.289621 1.024189 1.025056 0.103 Uiso 1 1 calc GR . . . .
H05U H 0.353017 1.017032 1.074934 0.103 Uiso 1 1 calc GR . . . .
H05V H 0.286240 1.012113 1.081805 0.103 Uiso 1 1 calc GR . . . .
C05A C 0.0005(3) 0.7439(3) 0.7172(3) 0.074(2) Uani 1 1 d . . . . .
H05K H -0.021579 0.745119 0.678904 0.111 Uiso 1 1 calc GR . . . .
H05L H 0.004874 0.778371 0.731600 0.111 Uiso 1 1 calc GR . . . .
H05M H -0.023549 0.723058 0.733266 0.111 Uiso 1 1 calc GR . . . .
O7 O 0.2954(6) 0.6957(3) 0.8392(3) 0.213(6) Uani 1 1 d . U . . .
N51 N 0.2499(3) 0.8567(3) 0.7688(4) 0.088(2) Uani 1 1 d . . . . .
C05E C 0.0997(3) 0.7142(3) 0.7859(2) 0.0647(16) Uani 1 1 d . . . . .
H05N H 0.139788 0.697898 0.789687 0.097 Uiso 1 1 calc GR . . . .
H05O H 0.076160 0.692599 0.801798 0.097 Uiso 1 1 calc GR . . . .
H05P H 0.107820 0.747223 0.803852 0.097 Uiso 1 1 calc GR . . . .
C05F C 0.5034(4) 0.7424(3) 0.7702(3) 0.084(3) Uani 1 1 d . . . . .
H05E H 0.532817 0.713948 0.782311 0.126 Uiso 1 1 calc GR . . . .
H05F H 0.527121 0.774207 0.774195 0.126 Uiso 1 1 calc GR . . . .
H05G H 0.477491 0.737489 0.733028 0.126 Uiso 1 1 calc GR . . . .
O8 O 0.2654(5) 0.7567(3) 0.8878(5) 0.197(5) Uani 1 1 d . U . . .
C05H C 0.1969(4) 0.8142(3) 0.7539(5) 0.120(4) Uani 1 1 d . . . . .
H05W H 0.210085 0.786378 0.779466 0.179 Uiso 1 1 calc GR . . . .
H05X H 0.190354 0.801222 0.718515 0.179 Uiso 1 1 calc GR . . . .
H05Y H 0.157640 0.828914 0.754601 0.179 Uiso 1 1 calc GR . . . .
C05I C 0.4315(7) 0.7950(3) 0.7996(4) 0.130(5) Uani 1 1 d . . . . .
H05H H 0.397903 0.799396 0.765241 0.196 Uiso 1 1 calc GR . . . .
H05I H 0.461717 0.822862 0.805644 0.196 Uiso 1 1 calc GR . . . .
H05J H 0.413299 0.795031 0.827414 0.196 Uiso 1 1 calc GR . . . .
O16 O 0.2350(3) 0.0106(2) 0.60446(19) 0.0971(19) Uani 1 1 d . . . . .
C4 C 0.2795(5) 0.8722(3) 0.8244(4) 0.092(3) Uani 1 1 d . . . . .
H4A H 0.247316 0.875036 0.840444 0.137 Uiso 1 1 calc GR . . . .
H4B H 0.300254 0.905145 0.826147 0.137 Uiso 1 1 calc GR . . . .
H4C H 0.310753 0.846744 0.843449 0.137 Uiso 1 1 calc GR . . . .
O20 O 0.2381(6) 0.8684(5) 0.6811(4) 0.206(5) Uani 1 1 d . U . . .
C12 C 0.2634(6) 0.8800(4) 0.7334(5) 0.111(3) Uani 1 1 d . U . . .
H12 H 0.292843 0.907024 0.743909 0.133 Uiso 1 1 calc R . . . .
Cl0A Cl 0.2318(2) 0.37836(13) 0.75969(17) 0.0464(10) Uani 0.3 1 d D . P B 2
O25 O 0.3033(3) 0.3759(2) 0.7180(3) 0.0481(18) Uani 0.5 1 d D U P A 1
O24 O 0.1927(3) 0.3695(3) 0.6817(2) 0.0450(16) Uani 0.5 1 d D U P A 1
O3 O 0.2502(4) 0.4260(2) 0.7481(3) 0.069(3) Uani 0.7 1 d D U P B 2
O27 O 0.2440(5) 0.3347(3) 0.7637(4) 0.032(2) Uani 0.5 1 d D . P A 1
O4 O 0.1619(4) 0.3820(5) 0.7274(5) 0.056(2) Uani 0.25 1 d D . P B 2
O5 O 0.2301(6) 0.3819(4) 0.8136(4) 0.056(2) Uani 0.3 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.440(3) . ?
Cu1 N1 2.004(3) . ?
Cu1 N3 2.009(3) . ?
Cu1 N2 1.998(3) . ?
Cu1 N4 2.002(3) . ?
Cu2 N9 2.013(3) . ?
Cu2 N17 1.995(3) . ?
Cu2 N13 2.029(3) . ?
Cu2 N5 1.998(3) . ?
Cu2 N47 2.149(3) . ?
Cu4 N11 2.020(3) . ?
Cu4 N19 1.992(3) . ?
Cu4 N15 2.021(3) . ?
Cu4 N7 2.001(3) . ?
Cu4 N45 2.157(3) . ?
Cu6 N44 2.003(3) . ?
Cu6 N36 2.030(3) . ?
Cu6 N21 2.150(3) . ?
Cu6 N40 2.040(3) . ?
Cu6 N32 2.022(3) . ?
Cu8 N42 2.000(3) . ?
Cu8 N23 2.148(3) . ?
Cu8 N34 2.028(3) . ?
Cu8 N38 2.041(3) . ?
Cu8 N30 2.026(3) . ?
Cu5 N8 2.014(3) . ?
Cu5 N12 2.035(3) . ?
Cu5 N48 2.147(3) . ?
Cu5 N20 2.017(3) . ?
Cu5 N16 2.039(3) . ?
Cu9 N29 1.994(3) . ?
Cu9 N41 1.997(3) . ?
Cu9 N33 2.036(3) . ?
Cu9 N37 2.029(3) . ?
Cu9 N24 2.159(3) . ?
Cu3 N6 2.027(3) . ?
Cu3 N46 2.143(3) . ?
Cu3 N10 2.027(4) . ?
Cu3 N18 2.020(3) . ?
Cu3 N14 2.044(3) . ?
Cu10 N26 2.025(3) . ?
Cu10 N27 1.974(3) . ?
Cu10 N25 1.988(3) . ?
Cu10 N28 2.028(3) . ?
Cu7 N43 1.996(3) . ?
Cu7 N22 2.170(4) . ?
Cu7 N39 2.019(3) . ?
Cu7 N31 1.992(3) . ?
Cu7 N35 2.035(4) . ?
Cl0B O12 1.393(4) . ?
Cl0B O13 1.422(4) . ?
Cl0B O10 1.436(4) . ?
Cl0B O11 1.388(4) . ?
Cl00 O17 1.414(4) . ?
Cl00 O14 1.379(4) . ?
Cl00 O15 1.446(5) . ?
Cl00 O16 1.345(5) . ?
Cl1 O6 1.413(5) . ?
Cl1 O9 1.433(7) . ?
Cl1 O7 1.348(7) . ?
Cl1 O8 1.397(7) . ?
Cl2 O26 1.409(8) . ?
Cl2 O25 1.366(5) . ?
Cl2 O24 1.528(5) . ?
Cl2 O27 1.410(7) . ?
O1 H1A 0.8555 . ?
O1 H1B 0.8486 . ?
N11 C028 1.279(5) . ?
N11 C03H 1.469(4) . ?
N9 C023 1.282(5) . ?
N9 C03P 1.470(4) . ?
N44 C022 1.387(4) . ?
N44 C02P 1.328(4) . ?
N17 C01W 1.332(4) . ?
N17 C02L 1.382(4) . ?
N1 C02C 1.367(4) . ?
N1 C02N 1.345(4) . ?
N42 C021 1.385(4) . ?
N42 C032 1.333(4) . ?
N19 C020 1.337(4) . ?
N19 C027 1.384(4) . ?
N3 C02R 1.367(4) . ?
N3 C02T 1.345(4) . ?
N23 C020 1.350(4) . ?
N23 C02Z 1.364(4) . ?
N6 C02I 1.334(4) . ?
N6 C031 1.376(5) . ?
N13 C02A 1.285(5) . ?
N13 C03D 1.459(4) . ?
N36 C02H 1.275(5) . ?
N36 C03X 1.467(4) . ?
N15 C024 1.292(5) . ?
N15 C037 1.459(4) . ?
N2 C02I 1.347(4) . ?
N2 C02V 1.359(4) . ?
N21 C01W 1.346(4) . ?
N21 C03E 1.365(5) . ?
N8 C026 1.328(4) . ?
N8 C02U 1.383(5) . ?
N4 C026 1.345(4) . ?
N4 C02W 1.356(4) . ?
N7 C02M 1.390(4) . ?
N7 C02T 1.322(4) . ?
N34 C029 1.283(5) . ?
N34 C03K 1.464(4) . ?
N12 C02D 1.278(5) . ?
N12 C045 1.473(4) . ?
N5 C02N 1.328(4) . ?
N5 C034 1.389(4) . ?
N48 C02P 1.350(4) . ?
N48 C033 1.364(5) . ?
N46 C032 1.348(5) . ?
N46 C038 1.368(5) . ?
N40 C02J 1.282(5) . ?
N40 C03G 1.465(4) . ?
N26 C03B 1.353(5) . ?
N26 C03R 1.358(5) . ?
N20 C039 1.334(5) . ?
N20 C03C 1.388(4) . ?
N38 C02K 1.273(5) . ?
N38 C03L 1.466(4) . ?
N27 C02X 1.343(5) . ?
N27 C03U 1.370(5) . ?
N32 C02S 1.387(5) . ?
N32 C03I 1.324(5) . ?
N29 C02G 1.335(5) . ?
N29 C030 1.380(5) . ?
N10 C036 1.281(5) . ?
N10 C04M 1.467(5) . ?
N18 C035 1.334(5) . ?
N18 C03W 1.390(5) . ?
N25 C02G 1.340(5) . ?
N25 C03F 1.373(5) . ?
N43 C03A 1.337(4) . ?
N43 C043 1.368(5) . ?
N41 C02Q 1.340(4) . ?
N41 C04A 1.391(5) . ?
N30 C02E 1.384(5) . ?
N30 C03B 1.327(5) . ?
N45 C02Q 1.345(5) . ?
N45 C04I 1.375(5) . ?
N28 C03I 1.352(5) . ?
N28 C040 1.362(5) . ?
N47 C03A 1.334(5) . ?
N47 C04V 1.350(5) . ?
N22 C035 1.343(5) . ?
N22 C042 1.354(5) . ?
O2 Cl0A 1.355(7) . ?
N33 C03N 1.281(5) . ?
N33 C04F 1.460(5) . ?
N37 C03Q 1.279(5) . ?
N37 C04L 1.474(5) . ?
N16 C046 1.282(5) . ?
N16 C04C 1.454(5) . ?
N24 C039 1.350(5) . ?
N24 C03V 1.364(5) . ?
O21 C04E 1.238(6) . ?
N39 C04B 1.274(6) . ?
N39 C04W 1.464(5) . ?
N31 C02X 1.332(5) . ?
N31 C03J 1.382(5) . ?
N14 C04G 1.282(6) . ?
N14 C04R 1.466(6) . ?
C01W H01W 0.9300 . ?
N50 C04E 1.327(6) . ?
N50 C04H 1.452(5) . ?
N50 C04K 1.450(5) . ?
O18 C04P 1.238(6) . ?
C020 H020 0.9300 . ?
C021 C02K 1.444(5) . ?
C021 C038 1.372(5) . ?
C022 C02J 1.437(5) . ?
C022 C033 1.374(5) . ?
C023 H023 0.9300 . ?
C023 C034 1.435(5) . ?
C024 H024 0.9300 . ?
C024 C027 1.437(5) . ?
C026 H026 0.9300 . ?
C027 C02Z 1.378(5) . ?
C028 H028 0.9300 . ?
C028 C02M 1.442(5) . ?
C029 H029 0.9300 . ?
C029 C02E 1.441(5) . ?
C02A H02A 0.9300 . ?
C02A C02L 1.439(5) . ?
C02C H02C 0.9300 . ?
C02C C034 1.372(5) . ?
C02D H02D 0.9300 . ?
C02D C02U 1.442(5) . ?
C02E C03R 1.374(5) . ?
N49 C04O 1.454(6) . ?
N49 C04P 1.325(6) . ?
N49 C04S 1.453(6) . ?
C02G H02G 0.9300 . ?
C02H H02H 0.9300 . ?
C02H C02S 1.445(5) . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02K H02K 0.9300 . ?
C02L C03E 1.373(5) . ?
C02M C02R 1.367(5) . ?
C02N H02N 0.9300 . ?
O23 C04U 1.227(6) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02R H02R 0.9300 . ?
C02S C040 1.365(5) . ?
C02T H02T 0.9300 . ?
C02U C02W 1.374(5) . ?
C02V H02V 0.9300 . ?
C02V C031 1.380(5) . ?
C02W H02W 0.9300 . ?
C02X H02X 0.9300 . ?
N35 C048 1.273(6) . ?
N35 C050 1.470(5) . ?
C02Z H02Z 0.9300 . ?
C030 C03F 1.379(5) . ?
C030 C03N 1.437(5) . ?
C031 C036 1.435(5) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C037 H03A 0.9700 . ?
C037 H03B 0.9700 . ?
C037 C03M 1.518(5) . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03C 0.9300 . ?
C03B H03D 0.9300 . ?
C03C C03V 1.386(6) . ?
C03C C046 1.427(5) . ?
C03D H03E 0.9700 . ?
C03D H03F 0.9700 . ?
C03D C03S 1.521(5) . ?
C03E H03G 0.9300 . ?
C03F H03H 0.9300 . ?
C03G H03I 0.9700 . ?
C03G H03J 0.9700 . ?
C03G C03Y 1.515(6) . ?
C03H H03K 0.9700 . ?
C03H H03L 0.9700 . ?
C03H C03M 1.526(5) . ?
C03I H03M 0.9300 . ?
C03J C03U 1.370(6) . ?
C03J C048 1.432(5) . ?
C03K H03N 0.9700 . ?
C03K H03O 0.9700 . ?
C03K C03O 1.526(6) . ?
C03L H03P 0.9700 . ?
C03L H03Q 0.9700 . ?
C03L C03O 1.515(6) . ?
C03M H03R 0.9700 . ?
C03M H03S 0.9700 . ?
C03N H03T 0.9300 . ?
C03O H03U 0.9700 . ?
C03O H03V 0.9700 . ?
C03P H03W 0.9700 . ?
C03P H03X 0.9700 . ?
C03P C03S 1.524(5) . ?
C03Q H03Y 0.9300 . ?
C03Q C04A 1.431(5) . ?
C03R H03Z 0.9300 . ?
C03S H03 0.9700 . ?
C03S H 0.9700 . ?
C03U H0AA 0.9300 . ?
C03V H1AA 0.9300 . ?
C03W C042 1.377(6) . ?
C03W C04G 1.427(6) . ?
C03X H2AA 0.9700 . ?
C03X HA 0.9700 . ?
C03X C03Y 1.518(6) . ?
C03Y H3AA 0.9700 . ?
C03Y HB 0.9700 . ?
C040 H040 0.9300 . ?
N54 C052 1.312(7) . ?
N54 C05A 1.415(8) . ?
N54 C05E 1.470(7) . ?
C042 H042 0.9300 . ?
C043 C04B 1.431(6) . ?
C043 C04V 1.378(6) . ?
N52 C04Y 1.322(7) . ?
N52 C055 1.465(7) . ?
N52 C059 1.422(7) . ?
C045 H04A 0.9700 . ?
C045 H04B 0.9700 . ?
C045 C049 1.512(6) . ?
C046 H046 0.9300 . ?
O22 C04Y 1.208(7) . ?
C048 H048 0.9300 . ?
C049 H04C 0.9700 . ?
C049 H04D 0.9700 . ?
C049 C04C 1.524(6) . ?
C04A C04I 1.382(5) . ?
C04B H04E 0.9300 . ?
C04C H04F 0.9700 . ?
C04C H04G 0.9700 . ?
C04E H04Y 0.9300 . ?
C04F H04H 0.9700 . ?
C04F H04I 0.9700 . ?
C04F C04X 1.527(6) . ?
C04G H04J 0.9300 . ?
C04H H04Z 0.9600 . ?
C04H HC 0.9600 . ?
C04H HD 0.9600 . ?
C04I H04K 0.9300 . ?
N53 C04U 1.359(7) . ?
N53 C05F 1.375(8) . ?
N53 C05I 1.487(10) . ?
C04K H04 0.9600 . ?
C04K HE 0.9600 . ?
C04K HF 0.9600 . ?
C04L H04L 0.9700 . ?
C04L H04M 0.9700 . ?
C04L C04X 1.515(7) . ?
C04M H04N 0.9700 . ?
C04M H04O 0.9700 . ?
C04M C04Q 1.517(6) . ?
C04O H4AA 0.9600 . ?
C04O HG 0.9600 . ?
C04O HH 0.9600 . ?
C04P H5AA 0.9300 . ?
C04Q H04P 0.9700 . ?
C04Q H04Q 0.9700 . ?
C04Q C04R 1.513(8) . ?
C04R H04R 0.9700 . ?
C04R H04S 0.9700 . ?
C04S H6AA 0.9600 . ?
C04S HI 0.9600 . ?
C04S HJ 0.9600 . ?
C04U H7AA 0.9300 . ?
C04V H04V 0.9300 . ?
C04W H04T 0.9700 . ?
C04W H04U 0.9700 . ?
C04W C053 1.512(7) . ?
C04X H04W 0.9700 . ?
C04X H04X 0.9700 . ?
C04Y H8AA 0.9300 . ?
O19 C052 1.176(8) . ?
C050 H05A 0.9700 . ?
C050 H05B 0.9700 . ?
C050 C053 1.508(8) . ?
C052 H052 0.9300 . ?
C053 H05C 0.9700 . ?
C053 H05D 0.9700 . ?
C055 H05Q 0.9600 . ?
C055 H05R 0.9600 . ?
C055 H05S 0.9600 . ?
C059 H05T 0.9600 . ?
C059 H05U 0.9600 . ?
C059 H05V 0.9600 . ?
C05A H05K 0.9600 . ?
C05A H05L 0.9600 . ?
C05A H05M 0.9600 . ?
N51 C05H 1.554(10) . ?
N51 C4 1.444(12) . ?
N51 C12 1.239(12) . ?
C05E H05N 0.9600 . ?
C05E H05O 0.9600 . ?
C05E H05P 0.9600 . ?
C05F H05E 0.9600 . ?
C05F H05F 0.9600 . ?
C05F H05G 0.9600 . ?
C05H H05W 0.9600 . ?
C05H H05X 0.9600 . ?
C05H H05Y 0.9600 . ?
C05I H05H 0.9600 . ?
C05I H05I 0.9600 . ?
C05I H05J 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O20 C12 1.336(13) . ?
C12 H12 0.9300 . ?
Cl0A O3 1.365(5) . ?
Cl0A O4 1.490(6) . ?
Cl0A O5 1.451(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 O1 90.78(10) . . ?
N1 Cu1 N3 178.03(13) . . ?
N3 Cu1 O1 91.18(10) . . ?
N2 Cu1 O1 93.45(10) . . ?
N2 Cu1 N1 88.43(11) . . ?
N2 Cu1 N3 91.61(11) . . ?
N2 Cu1 N4 172.81(13) . . ?
N4 Cu1 O1 93.73(10) . . ?
N4 Cu1 N1 91.25(11) . . ?
N4 Cu1 N3 88.46(11) . . ?
N9 Cu2 N13 91.45(12) . . ?
N9 Cu2 N47 97.59(12) . . ?
N17 Cu2 N9 165.84(12) . . ?
N17 Cu2 N13 82.15(12) . . ?
N17 Cu2 N5 100.10(11) . . ?
N17 Cu2 N47 95.51(12) . . ?
N13 Cu2 N47 94.49(12) . . ?
N5 Cu2 N9 81.94(11) . . ?
N5 Cu2 N13 160.97(12) . . ?
N5 Cu2 N47 104.03(12) . . ?
N11 Cu4 N15 91.46(12) . . ?
N11 Cu4 N45 95.19(12) . . ?
N19 Cu4 N11 163.94(12) . . ?
N19 Cu4 N15 82.06(12) . . ?
N19 Cu4 N7 99.55(11) . . ?
N19 Cu4 N45 100.10(12) . . ?
N15 Cu4 N45 96.21(12) . . ?
N7 Cu4 N11 82.10(12) . . ?
N7 Cu4 N15 161.73(12) . . ?
N7 Cu4 N45 101.37(12) . . ?
N44 Cu6 N36 160.89(12) . . ?
N44 Cu6 N21 99.43(11) . . ?
N44 Cu6 N40 81.42(12) . . ?
N44 Cu6 N32 100.35(12) . . ?
N36 Cu6 N21 98.93(11) . . ?
N36 Cu6 N40 90.98(13) . . ?
N40 Cu6 N21 97.47(12) . . ?
N32 Cu6 N36 81.72(12) . . ?
N32 Cu6 N21 99.65(12) . . ?
N32 Cu6 N40 162.23(12) . . ?
N42 Cu8 N23 100.06(11) . . ?
N42 Cu8 N34 159.32(12) . . ?
N42 Cu8 N38 81.26(12) . . ?
N42 Cu8 N30 100.21(12) . . ?
N34 Cu8 N23 99.94(11) . . ?
N34 Cu8 N38 90.91(13) . . ?
N38 Cu8 N23 97.73(12) . . ?
N30 Cu8 N23 98.84(12) . . ?
N30 Cu8 N34 81.81(12) . . ?
N30 Cu8 N38 162.82(12) . . ?
N8 Cu5 N12 81.34(12) . . ?
N8 Cu5 N48 98.95(11) . . ?
N8 Cu5 N20 101.23(12) . . ?
N8 Cu5 N16 163.33(13) . . ?
N12 Cu5 N48 101.08(12) . . ?
N12 Cu5 N16 90.68(13) . . ?
N20 Cu5 N12 160.59(12) . . ?
N20 Cu5 N48 97.53(12) . . ?
N20 Cu5 N16 81.61(13) . . ?
N16 Cu5 N48 96.92(12) . . ?
N29 Cu9 N41 99.82(12) . . ?
N29 Cu9 N33 81.84(13) . . ?
N29 Cu9 N37 165.71(14) . . ?
N29 Cu9 N24 99.89(12) . . ?
N41 Cu9 N33 158.22(14) . . ?
N41 Cu9 N37 81.52(13) . . ?
N41 Cu9 N24 93.83(12) . . ?
N33 Cu9 N24 107.35(13) . . ?
N37 Cu9 N33 91.71(13) . . ?
N37 Cu9 N24 94.20(13) . . ?
N6 Cu3 N46 96.22(11) . . ?
N6 Cu3 N10 81.22(13) . . ?
N6 Cu3 N14 161.26(13) . . ?
N10 Cu3 N46 97.55(12) . . ?
N10 Cu3 N14 90.53(15) . . ?
N18 Cu3 N6 101.75(12) . . ?
N18 Cu3 N46 98.87(12) . . ?
N18 Cu3 N10 162.87(13) . . ?
N18 Cu3 N14 81.45(14) . . ?
N14 Cu3 N46 101.55(13) . . ?
N26 Cu10 N28 172.40(15) . . ?
N27 Cu10 N26 88.70(13) . . ?
N27 Cu10 N25 179.50(14) . . ?
N27 Cu10 N28 90.40(13) . . ?
N25 Cu10 N26 91.72(13) . . ?
N25 Cu10 N28 89.23(13) . . ?
N43 Cu7 N22 92.42(13) . . ?
N43 Cu7 N39 81.78(13) . . ?
N43 Cu7 N35 162.11(16) . . ?
N39 Cu7 N22 100.23(14) . . ?
N39 Cu7 N35 90.56(15) . . ?
N31 Cu7 N43 100.20(13) . . ?
N31 Cu7 N22 99.74(13) . . ?
N31 Cu7 N39 159.83(15) . . ?
N31 Cu7 N35 81.58(14) . . ?
N35 Cu7 N22 104.88(15) . . ?
O12 Cl0B O13 107.7(3) . . ?
O12 Cl0B O10 106.4(3) . . ?
O13 Cl0B O10 111.6(3) . . ?
O11 Cl0B O12 110.0(4) . . ?
O11 Cl0B O13 109.2(3) . . ?
O11 Cl0B O10 111.8(3) . . ?
O17 Cl00 O15 106.8(3) . . ?
O14 Cl00 O17 108.8(2) . . ?
O14 Cl00 O15 110.3(3) . . ?
O16 Cl00 O17 108.4(3) . . ?
O16 Cl00 O14 114.8(3) . . ?
O16 Cl00 O15 107.4(4) . . ?
O6 Cl1 O9 107.7(4) . . ?
O7 Cl1 O6 112.5(4) . . ?
O7 Cl1 O9 115.3(6) . . ?
O7 Cl1 O8 112.5(7) . . ?
O8 Cl1 O6 109.0(4) . . ?
O8 Cl1 O9 98.8(6) . . ?
O26 Cl2 O24 103.3(7) . . ?
O26 Cl2 O27 108.0(6) . . ?
O25 Cl2 O26 121.2(6) . . ?
O25 Cl2 O24 106.0(4) . . ?
O25 Cl2 O27 115.1(5) . . ?
O27 Cl2 O24 100.3(5) . . ?
Cu1 O1 H1A 109.3 . . ?
Cu1 O1 H1B 109.5 . . ?
H1A O1 H1B 104.3 . . ?
C028 N11 Cu4 113.6(2) . . ?
C028 N11 C03H 119.8(3) . . ?
C03H N11 Cu4 126.5(2) . . ?
C023 N9 Cu2 114.0(2) . . ?
C023 N9 C03P 120.0(3) . . ?
C03P N9 Cu2 125.9(2) . . ?
C022 N44 Cu6 111.2(2) . . ?
C02P N44 Cu6 144.3(3) . . ?
C02P N44 C022 104.5(3) . . ?
C01W N17 Cu2 144.3(2) . . ?
C01W N17 C02L 104.8(3) . . ?
C02L N17 Cu2 110.9(2) . . ?
C02C N1 Cu1 126.8(2) . . ?
C02N N1 Cu1 126.7(2) . . ?
C02N N1 C02C 105.3(3) . . ?
C021 N42 Cu8 111.5(2) . . ?
C032 N42 Cu8 144.1(2) . . ?
C032 N42 C021 104.2(3) . . ?
C020 N19 Cu4 144.3(2) . . ?
C020 N19 C027 104.5(3) . . ?
C027 N19 Cu4 110.9(2) . . ?
C02R N3 Cu1 126.9(2) . . ?
C02T N3 Cu1 126.8(2) . . ?
C02T N3 C02R 105.1(3) . . ?
C020 N23 Cu8 124.9(2) . . ?
C020 N23 C02Z 105.0(3) . . ?
C02Z N23 Cu8 129.9(2) . . ?
C02I N6 Cu3 144.1(3) . . ?
C02I N6 C031 104.6(3) . . ?
C031 N6 Cu3 110.7(2) . . ?
C02A N13 Cu2 113.3(2) . . ?
C02A N13 C03D 119.7(3) . . ?
C03D N13 Cu2 126.9(2) . . ?
C02H N36 Cu6 113.7(2) . . ?
C02H N36 C03X 119.8(3) . . ?
C03X N36 Cu6 126.4(3) . . ?
C024 N15 Cu4 113.7(2) . . ?
C024 N15 C037 120.4(3) . . ?
C037 N15 Cu4 125.9(2) . . ?
C02I N2 Cu1 128.9(2) . . ?
C02I N2 C02V 105.7(3) . . ?
C02V N2 Cu1 125.4(2) . . ?
C01W N21 Cu6 124.9(2) . . ?
C01W N21 C03E 104.9(3) . . ?
C03E N21 Cu6 129.8(2) . . ?
C026 N8 Cu5 143.9(3) . . ?
C026 N8 C02U 104.5(3) . . ?
C02U N8 Cu5 110.8(2) . . ?
C026 N4 Cu1 128.1(2) . . ?
C026 N4 C02W 105.7(3) . . ?
C02W N4 Cu1 126.2(2) . . ?
C02M N7 Cu4 110.6(2) . . ?
C02T N7 Cu4 144.7(2) . . ?
C02T N7 C02M 104.4(3) . . ?
C029 N34 Cu8 113.6(2) . . ?
C029 N34 C03K 119.9(3) . . ?
C03K N34 Cu8 126.4(3) . . ?
C02D N12 Cu5 114.4(2) . . ?
C02D N12 C045 119.7(3) . . ?
C045 N12 Cu5 125.9(2) . . ?
C02N N5 Cu2 144.4(2) . . ?
C02N N5 C034 104.5(3) . . ?
C034 N5 Cu2 110.7(2) . . ?
C02P N48 Cu5 125.1(2) . . ?
C02P N48 C033 104.8(3) . . ?
C033 N48 Cu5 129.6(2) . . ?
C032 N46 Cu3 124.8(2) . . ?
C032 N46 C038 104.6(3) . . ?
C038 N46 Cu3 130.3(2) . . ?
C02J N40 Cu6 113.9(2) . . ?
C02J N40 C03G 120.3(3) . . ?
C03G N40 Cu6 125.8(2) . . ?
C03B N26 Cu10 127.5(2) . . ?
C03B N26 C03R 105.3(3) . . ?
C03R N26 Cu10 127.2(3) . . ?
C039 N20 Cu5 144.9(2) . . ?
C039 N20 C03C 104.5(3) . . ?
C03C N20 Cu5 110.3(2) . . ?
C02K N38 Cu8 114.1(2) . . ?
C02K N38 C03L 120.4(3) . . ?
C03L N38 Cu8 125.5(2) . . ?
C02X N27 Cu10 127.5(3) . . ?
C02X N27 C03U 105.6(3) . . ?
C03U N27 Cu10 126.6(3) . . ?
C02S N32 Cu6 110.5(2) . . ?
C03I N32 Cu6 144.4(3) . . ?
C03I N32 C02S 104.3(3) . . ?
C02G N29 Cu9 143.5(3) . . ?
C02G N29 C030 105.0(3) . . ?
C030 N29 Cu9 111.2(2) . . ?
C036 N10 Cu3 114.1(3) . . ?
C036 N10 C04M 119.8(4) . . ?
C04M N10 Cu3 126.0(3) . . ?
C035 N18 Cu3 145.6(3) . . ?
C035 N18 C03W 103.4(3) . . ?
C03W N18 Cu3 110.7(3) . . ?
C02G N25 Cu10 128.6(3) . . ?
C02G N25 C03F 105.9(3) . . ?
C03F N25 Cu10 125.3(3) . . ?
C03A N43 Cu7 144.3(3) . . ?
C03A N43 C043 104.3(3) . . ?
C043 N43 Cu7 110.9(3) . . ?
C02Q N41 Cu9 143.8(3) . . ?
C02Q N41 C04A 104.9(3) . . ?
C04A N41 Cu9 110.4(2) . . ?
C02E N30 Cu8 110.4(2) . . ?
C03B N30 Cu8 144.3(3) . . ?
C03B N30 C02E 104.5(3) . . ?
C02Q N45 Cu4 122.3(2) . . ?
C02Q N45 C04I 105.2(3) . . ?
C04I N45 Cu4 131.3(3) . . ?
C03I N28 Cu10 127.6(3) . . ?
C03I N28 C040 105.3(3) . . ?
C040 N28 Cu10 126.9(3) . . ?
C03A N47 Cu2 125.5(2) . . ?
C03A N47 C04V 104.6(3) . . ?
C04V N47 Cu2 127.8(3) . . ?
C035 N22 Cu7 125.9(3) . . ?
C035 N22 C042 105.1(3) . . ?
C042 N22 Cu7 128.2(3) . . ?
C03N N33 Cu9 113.0(3) . . ?
C03N N33 C04F 120.2(3) . . ?
C04F N33 Cu9 126.8(3) . . ?
C03Q N37 Cu9 113.9(3) . . ?
C03Q N37 C04L 120.9(3) . . ?
C04L N37 Cu9 125.1(3) . . ?
C046 N16 Cu5 113.5(3) . . ?
C046 N16 C04C 120.2(3) . . ?
C04C N16 Cu5 126.2(3) . . ?
C039 N24 Cu9 125.4(3) . . ?
C039 N24 C03V 104.8(3) . . ?
C03V N24 Cu9 128.8(3) . . ?
C04B N39 Cu7 113.4(3) . . ?
C04B N39 C04W 120.3(4) . . ?
C04W N39 Cu7 126.2(3) . . ?
C02X N31 Cu7 143.7(3) . . ?
C02X N31 C03J 105.1(3) . . ?
C03J N31 Cu7 110.9(2) . . ?
C04G N14 Cu3 113.3(3) . . ?
C04G N14 C04R 120.3(4) . . ?
C04R N14 Cu3 126.4(3) . . ?
N17 C01W N21 113.6(3) . . ?
N17 C01W H01W 123.2 . . ?
N21 C01W H01W 123.2 . . ?
C04E N50 C04H 120.1(4) . . ?
C04E N50 C04K 122.6(4) . . ?
C04K N50 C04H 117.2(4) . . ?
N19 C020 N23 113.5(3) . . ?
N19 C020 H020 123.2 . . ?
N23 C020 H020 123.2 . . ?
N42 C021 C02K 116.2(3) . . ?
C038 C021 N42 108.5(3) . . ?
C038 C021 C02K 135.3(3) . . ?
N44 C022 C02J 116.6(3) . . ?
C033 C022 N44 108.3(3) . . ?
C033 C022 C02J 135.0(3) . . ?
N9 C023 H023 121.5 . . ?
N9 C023 C034 117.0(3) . . ?
C034 C023 H023 121.5 . . ?
N15 C024 H024 121.8 . . ?
N15 C024 C027 116.5(3) . . ?
C027 C024 H024 121.8 . . ?
N8 C026 N4 113.3(3) . . ?
N8 C026 H026 123.4 . . ?
N4 C026 H026 123.4 . . ?
N19 C027 C024 116.6(3) . . ?
C02Z C027 N19 108.4(3) . . ?
C02Z C027 C024 135.0(3) . . ?
N11 C028 H028 121.3 . . ?
N11 C028 C02M 117.4(3) . . ?
C02M C028 H028 121.3 . . ?
N34 C029 H029 121.2 . . ?
N34 C029 C02E 117.6(3) . . ?
C02E C029 H029 121.2 . . ?
N13 C02A H02A 121.5 . . ?
N13 C02A C02L 117.1(3) . . ?
C02L C02A H02A 121.5 . . ?
N1 C02C H02C 125.9 . . ?
N1 C02C C034 108.2(3) . . ?
C034 C02C H02C 125.9 . . ?
N12 C02D H02D 121.7 . . ?
N12 C02D C02U 116.5(3) . . ?
C02U C02D H02D 121.7 . . ?
N30 C02E C029 116.5(3) . . ?
C03R C02E N30 108.5(3) . . ?
C03R C02E C029 134.8(3) . . ?
C04P N49 C04O 120.9(4) . . ?
C04P N49 C04S 121.3(4) . . ?
C04S N49 C04O 117.8(4) . . ?
N29 C02G N25 113.1(3) . . ?
N29 C02G H02G 123.5 . . ?
N25 C02G H02G 123.5 . . ?
N36 C02H H02H 121.1 . . ?
N36 C02H C02S 117.8(3) . . ?
C02S C02H H02H 121.1 . . ?
N6 C02I N2 113.2(3) . . ?
N6 C02I H02I 123.4 . . ?
N2 C02I H02I 123.4 . . ?
N40 C02J C022 116.8(3) . . ?
N40 C02J H02J 121.6 . . ?
C022 C02J H02J 121.6 . . ?
N38 C02K C021 116.9(3) . . ?
N38 C02K H02K 121.6 . . ?
C021 C02K H02K 121.6 . . ?
N17 C02L C02A 116.5(3) . . ?
C03E C02L N17 108.2(3) . . ?
C03E C02L C02A 135.3(3) . . ?
N7 C02M C028 115.9(3) . . ?
C02R C02M N7 108.5(3) . . ?
C02R C02M C028 135.6(3) . . ?
N1 C02N H02N 123.2 . . ?
N5 C02N N1 113.6(3) . . ?
N5 C02N H02N 123.2 . . ?
N44 C02P N48 113.8(3) . . ?
N44 C02P H02P 123.1 . . ?
N48 C02P H02P 123.1 . . ?
N41 C02Q N45 113.5(3) . . ?
N41 C02Q H02Q 123.3 . . ?
N45 C02Q H02Q 123.3 . . ?
N3 C02R H02R 125.9 . . ?
C02M C02R N3 108.1(3) . . ?
C02M C02R H02R 125.9 . . ?
N32 C02S C02H 116.0(3) . . ?
C040 C02S N32 108.9(3) . . ?
C040 C02S C02H 135.0(4) . . ?
N3 C02T H02T 123.1 . . ?
N7 C02T N3 113.8(3) . . ?
N7 C02T H02T 123.1 . . ?
N8 C02U C02D 116.8(3) . . ?
C02W C02U N8 108.5(3) . . ?
C02W C02U C02D 134.4(3) . . ?
N2 C02V H02V 126.1 . . ?
N2 C02V C031 107.7(3) . . ?
C031 C02V H02V 126.1 . . ?
N4 C02W C02U 108.0(3) . . ?
N4 C02W H02W 126.0 . . ?
C02U C02W H02W 126.0 . . ?
N27 C02X H02X 123.5 . . ?
N31 C02X N27 112.9(3) . . ?
N31 C02X H02X 123.5 . . ?
C048 N35 Cu7 113.3(3) . . ?
C048 N35 C050 120.1(4) . . ?
C050 N35 Cu7 126.6(3) . . ?
N23 C02Z C027 108.6(3) . . ?
N23 C02Z H02Z 125.7 . . ?
C027 C02Z H02Z 125.7 . . ?
N29 C030 C03N 116.2(3) . . ?
C03F C030 N29 108.7(3) . . ?
C03F C030 C03N 135.1(4) . . ?
N6 C031 C02V 108.8(3) . . ?
N6 C031 C036 116.7(3) . . ?
C02V C031 C036 134.4(4) . . ?
N42 C032 N46 114.0(3) . . ?
N42 C032 H032 123.0 . . ?
N46 C032 H032 123.0 . . ?
N48 C033 C022 108.5(3) . . ?
N48 C033 H033 125.7 . . ?
C022 C033 H033 125.7 . . ?
N5 C034 C023 116.1(3) . . ?
C02C C034 N5 108.4(3) . . ?
C02C C034 C023 135.5(3) . . ?
N18 C035 N22 114.5(3) . . ?
N18 C035 H035 122.8 . . ?
N22 C035 H035 122.8 . . ?
N10 C036 C031 117.1(4) . . ?
N10 C036 H036 121.4 . . ?
C031 C036 H036 121.4 . . ?
N15 C037 H03A 109.4 . . ?
N15 C037 H03B 109.4 . . ?
N15 C037 C03M 111.1(3) . . ?
H03A C037 H03B 108.0 . . ?
C03M C037 H03A 109.4 . . ?
C03M C037 H03B 109.4 . . ?
N46 C038 C021 108.6(3) . . ?
N46 C038 H038 125.7 . . ?
C021 C038 H038 125.7 . . ?
N20 C039 N24 114.1(3) . . ?
N20 C039 H039 123.0 . . ?
N24 C039 H039 123.0 . . ?
N43 C03A H03C 123.0 . . ?
N47 C03A N43 114.0(3) . . ?
N47 C03A H03C 123.0 . . ?
N26 C03B H03D 123.3 . . ?
N30 C03B N26 113.4(3) . . ?
N30 C03B H03D 123.3 . . ?
N20 C03C C046 117.1(3) . . ?
C03V C03C N20 108.0(3) . . ?
C03V C03C C046 134.8(3) . . ?
N13 C03D H03E 109.2 . . ?
N13 C03D H03F 109.2 . . ?
N13 C03D C03S 112.1(3) . . ?
H03E C03D H03F 107.9 . . ?
C03S C03D H03E 109.2 . . ?
C03S C03D H03F 109.2 . . ?
N21 C03E C02L 108.7(3) . . ?
N21 C03E H03G 125.7 . . ?
C02L C03E H03G 125.7 . . ?
N25 C03F C030 107.4(3) . . ?
N25 C03F H03H 126.3 . . ?
C030 C03F H03H 126.3 . . ?
N40 C03G H03I 109.4 . . ?
N40 C03G H03J 109.4 . . ?
N40 C03G C03Y 111.1(3) . . ?
H03I C03G H03J 108.0 . . ?
C03Y C03G H03I 109.4 . . ?
C03Y C03G H03J 109.4 . . ?
N11 C03H H03K 109.2 . . ?
N11 C03H H03L 109.2 . . ?
N11 C03H C03M 112.1(3) . . ?
H03K C03H H03L 107.9 . . ?
C03M C03H H03K 109.2 . . ?
C03M C03H H03L 109.2 . . ?
N32 C03I N28 113.4(3) . . ?
N32 C03I H03M 123.3 . . ?
N28 C03I H03M 123.3 . . ?
N31 C03J C048 116.3(4) . . ?
C03U C03J N31 108.4(3) . . ?
C03U C03J C048 135.2(4) . . ?
N34 C03K H03N 109.0 . . ?
N34 C03K H03O 109.0 . . ?
N34 C03K C03O 112.8(3) . . ?
H03N C03K H03O 107.8 . . ?
C03O C03K H03N 109.0 . . ?
C03O C03K H03O 109.0 . . ?
N38 C03L H03P 109.4 . . ?
N38 C03L H03Q 109.4 . . ?
N38 C03L C03O 111.2(3) . . ?
H03P C03L H03Q 108.0 . . ?
C03O C03L H03P 109.4 . . ?
C03O C03L H03Q 109.4 . . ?
C037 C03M C03H 114.8(3) . . ?
C037 C03M H03R 108.6 . . ?
C037 C03M H03S 108.6 . . ?
C03H C03M H03R 108.6 . . ?
C03H C03M H03S 108.6 . . ?
H03R C03M H03S 107.5 . . ?
N33 C03N C030 117.5(3) . . ?
N33 C03N H03T 121.2 . . ?
C030 C03N H03T 121.2 . . ?
C03K C03O H03U 108.7 . . ?
C03K C03O H03V 108.7 . . ?
C03L C03O C03K 114.3(3) . . ?
C03L C03O H03U 108.7 . . ?
C03L C03O H03V 108.7 . . ?
H03U C03O H03V 107.6 . . ?
N9 C03P H03W 109.2 . . ?
N9 C03P H03X 109.2 . . ?
N9 C03P C03S 111.9(3) . . ?
H03W C03P H03X 107.9 . . ?
C03S C03P H03W 109.2 . . ?
C03S C03P H03X 109.2 . . ?
N37 C03Q H03Y 121.7 . . ?
N37 C03Q C04A 116.5(4) . . ?
C04A C03Q H03Y 121.7 . . ?
N26 C03R C02E 108.3(3) . . ?
N26 C03R H03Z 125.9 . . ?
C02E C03R H03Z 125.9 . . ?
C03D C03S C03P 114.7(3) . . ?
C03D C03S H03 108.6 . . ?
C03D C03S H 108.6 . . ?
C03P C03S H03 108.6 . . ?
C03P C03S H 108.6 . . ?
H03 C03S H 107.6 . . ?
N27 C03U C03J 108.0(3) . . ?
N27 C03U H0AA 126.0 . . ?
C03J C03U H0AA 126.0 . . ?
N24 C03V C03C 108.7(3) . . ?
N24 C03V H1AA 125.7 . . ?
C03C C03V H1AA 125.7 . . ?
N18 C03W C04G 116.5(4) . . ?
C042 C03W N18 108.7(4) . . ?
C042 C03W C04G 134.8(4) . . ?
N36 C03X H2AA 109.0 . . ?
N36 C03X HA 109.0 . . ?
N36 C03X C03Y 113.0(3) . . ?
H2AA C03X HA 107.8 . . ?
C03Y C03X H2AA 109.0 . . ?
C03Y C03X HA 109.0 . . ?
C03G C03Y C03X 114.5(3) . . ?
C03G C03Y H3AA 108.6 . . ?
C03G C03Y HB 108.6 . . ?
C03X C03Y H3AA 108.6 . . ?
C03X C03Y HB 108.6 . . ?
H3AA C03Y HB 107.6 . . ?
N28 C040 C02S 108.1(3) . . ?
N28 C040 H040 126.0 . . ?
C02S C040 H040 126.0 . . ?
C052 N54 C05A 124.5(6) . . ?
C052 N54 C05E 120.1(5) . . ?
C05A N54 C05E 115.4(5) . . ?
N22 C042 C03W 108.4(3) . . ?
N22 C042 H042 125.8 . . ?
C03W C042 H042 125.8 . . ?
N43 C043 C04B 116.6(4) . . ?
N43 C043 C04V 108.0(3) . . ?
C04V C043 C04B 135.1(4) . . ?
C04Y N52 C055 120.6(4) . . ?
C04Y N52 C059 122.8(5) . . ?
C059 N52 C055 116.6(5) . . ?
N12 C045 H04A 109.3 . . ?
N12 C045 H04B 109.3 . . ?
N12 C045 C049 111.8(3) . . ?
H04A C045 H04B 107.9 . . ?
C049 C045 H04A 109.3 . . ?
C049 C045 H04B 109.3 . . ?
N16 C046 C03C 117.4(3) . . ?
N16 C046 H046 121.3 . . ?
C03C C046 H046 121.3 . . ?
N35 C048 C03J 117.3(4) . . ?
N35 C048 H048 121.4 . . ?
C03J C048 H048 121.4 . . ?
C045 C049 H04C 109.0 . . ?
C045 C049 H04D 109.0 . . ?
C045 C049 C04C 113.1(3) . . ?
H04C C049 H04D 107.8 . . ?
C04C C049 H04C 109.0 . . ?
C04C C049 H04D 109.0 . . ?
N41 C04A C03Q 116.7(3) . . ?
C04I C04A N41 107.9(3) . . ?
C04I C04A C03Q 135.4(4) . . ?
N39 C04B C043 117.2(4) . . ?
N39 C04B H04E 121.4 . . ?
C043 C04B H04E 121.4 . . ?
N16 C04C C049 111.1(3) . . ?
N16 C04C H04F 109.4 . . ?
N16 C04C H04G 109.4 . . ?
C049 C04C H04F 109.4 . . ?
C049 C04C H04G 109.4 . . ?
H04F C04C H04G 108.0 . . ?
O21 C04E N50 125.3(4) . . ?
O21 C04E H04Y 117.3 . . ?
N50 C04E H04Y 117.3 . . ?
N33 C04F H04H 109.1 . . ?
N33 C04F H04I 109.1 . . ?
N33 C04F C04X 112.4(3) . . ?
H04H C04F H04I 107.9 . . ?
C04X C04F H04H 109.1 . . ?
C04X C04F H04I 109.1 . . ?
N14 C04G C03W 118.0(4) . . ?
N14 C04G H04J 121.0 . . ?
C03W C04G H04J 121.0 . . ?
N50 C04H H04Z 109.5 . . ?
N50 C04H HC 109.5 . . ?
N50 C04H HD 109.5 . . ?
H04Z C04H HC 109.5 . . ?
H04Z C04H HD 109.5 . . ?
HC C04H HD 109.5 . . ?
N45 C04I C04A 108.4(3) . . ?
N45 C04I H04K 125.8 . . ?
C04A C04I H04K 125.8 . . ?
C04U N53 C05F 123.9(6) . . ?
C04U N53 C05I 119.9(6) . . ?
C05F N53 C05I 116.2(6) . . ?
N50 C04K H04 109.5 . . ?
N50 C04K HE 109.5 . . ?
N50 C04K HF 109.5 . . ?
H04 C04K HE 109.5 . . ?
H04 C04K HF 109.5 . . ?
HE C04K HF 109.5 . . ?
N37 C04L H04L 109.5 . . ?
N37 C04L H04M 109.5 . . ?
N37 C04L C04X 110.7(4) . . ?
H04L C04L H04M 108.1 . . ?
C04X C04L H04L 109.5 . . ?
C04X C04L H04M 109.5 . . ?
N10 C04M H04N 109.4 . . ?
N10 C04M H04O 109.4 . . ?
N10 C04M C04Q 111.4(4) . . ?
H04N C04M H04O 108.0 . . ?
C04Q C04M H04N 109.4 . . ?
C04Q C04M H04O 109.4 . . ?
N49 C04O H4AA 109.5 . . ?
N49 C04O HG 109.5 . . ?
N49 C04O HH 109.5 . . ?
H4AA C04O HG 109.5 . . ?
H4AA C04O HH 109.5 . . ?
HG C04O HH 109.5 . . ?
O18 C04P N49 125.5(5) . . ?
O18 C04P H5AA 117.2 . . ?
N49 C04P H5AA 117.2 . . ?
C04M C04Q H04P 109.0 . . ?
C04M C04Q H04Q 109.0 . . ?
H04P C04Q H04Q 107.8 . . ?
C04R C04Q C04M 112.8(4) . . ?
C04R C04Q H04P 109.0 . . ?
C04R C04Q H04Q 109.0 . . ?
N14 C04R C04Q 112.2(4) . . ?
N14 C04R H04R 109.2 . . ?
N14 C04R H04S 109.2 . . ?
C04Q C04R H04R 109.2 . . ?
C04Q C04R H04S 109.2 . . ?
H04R C04R H04S 107.9 . . ?
N49 C04S H6AA 109.5 . . ?
N49 C04S HI 109.5 . . ?
N49 C04S HJ 109.5 . . ?
H6AA C04S HI 109.5 . . ?
H6AA C04S HJ 109.5 . . ?
HI C04S HJ 109.5 . . ?
O23 C04U N53 122.5(5) . . ?
O23 C04U H7AA 118.8 . . ?
N53 C04U H7AA 118.8 . . ?
N47 C04V C043 109.0(4) . . ?
N47 C04V H04V 125.5 . . ?
C043 C04V H04V 125.5 . . ?
N39 C04W H04T 109.3 . . ?
N39 C04W H04U 109.3 . . ?
N39 C04W C053 111.5(4) . . ?
H04T C04W H04U 108.0 . . ?
C053 C04W H04T 109.3 . . ?
C053 C04W H04U 109.3 . . ?
C04F C04X H04W 108.8 . . ?
C04F C04X H04X 108.8 . . ?
C04L C04X C04F 113.6(4) . . ?
C04L C04X H04W 108.8 . . ?
C04L C04X H04X 108.8 . . ?
H04W C04X H04X 107.7 . . ?
N52 C04Y H8AA 117.1 . . ?
O22 C04Y N52 125.8(5) . . ?
O22 C04Y H8AA 117.1 . . ?
N35 C050 H05A 109.2 . . ?
N35 C050 H05B 109.2 . . ?
N35 C050 C053 112.2(4) . . ?
H05A C050 H05B 107.9 . . ?
C053 C050 H05A 109.2 . . ?
C053 C050 H05B 109.2 . . ?
N54 C052 H052 117.3 . . ?
O19 C052 N54 125.5(7) . . ?
O19 C052 H052 117.3 . . ?
C04W C053 H05C 109.0 . . ?
C04W C053 H05D 109.0 . . ?
C050 C053 C04W 112.9(4) . . ?
C050 C053 H05C 109.0 . . ?
C050 C053 H05D 109.0 . . ?
H05C C053 H05D 107.8 . . ?
N52 C055 H05Q 109.5 . . ?
N52 C055 H05R 109.5 . . ?
N52 C055 H05S 109.5 . . ?
H05Q C055 H05R 109.5 . . ?
H05Q C055 H05S 109.5 . . ?
H05R C055 H05S 109.5 . . ?
N52 C059 H05T 109.5 . . ?
N52 C059 H05U 109.5 . . ?
N52 C059 H05V 109.5 . . ?
H05T C059 H05U 109.5 . . ?
H05T C059 H05V 109.5 . . ?
H05U C059 H05V 109.5 . . ?
N54 C05A H05K 109.5 . . ?
N54 C05A H05L 109.5 . . ?
N54 C05A H05M 109.5 . . ?
H05K C05A H05L 109.5 . . ?
H05K C05A H05M 109.5 . . ?
H05L C05A H05M 109.5 . . ?
C4 N51 C05H 119.1(8) . . ?
C12 N51 C05H 121.0(10) . . ?
C12 N51 C4 119.7(9) . . ?
N54 C05E H05N 109.5 . . ?
N54 C05E H05O 109.5 . . ?
N54 C05E H05P 109.5 . . ?
H05N C05E H05O 109.5 . . ?
H05N C05E H05P 109.5 . . ?
H05O C05E H05P 109.5 . . ?
N53 C05F H05E 109.5 . . ?
N53 C05F H05F 109.5 . . ?
N53 C05F H05G 109.5 . . ?
H05E C05F H05F 109.5 . . ?
H05E C05F H05G 109.5 . . ?
H05F C05F H05G 109.5 . . ?
N51 C05H H05W 109.5 . . ?
N51 C05H H05X 109.5 . . ?
N51 C05H H05Y 109.5 . . ?
H05W C05H H05X 109.5 . . ?
H05W C05H H05Y 109.5 . . ?
H05X C05H H05Y 109.5 . . ?
N53 C05I H05H 109.5 . . ?
N53 C05I H05I 109.5 . . ?
N53 C05I H05J 109.5 . . ?
H05H C05I H05I 109.5 . . ?
H05H C05I H05J 109.5 . . ?
H05I C05I H05J 109.5 . . ?
N51 C4 H4A 109.5 . . ?
N51 C4 H4B 109.5 . . ?
N51 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N51 C12 O20 123.7(11) . . ?
N51 C12 H12 118.2 . . ?
O20 C12 H12 118.2 . . ?
O2 Cl0A O3 127.3(6) . . ?
O2 Cl0A O4 104.7(7) . . ?
O2 Cl0A O5 114.7(6) . . ?
O3 Cl0A O4 98.6(7) . . ?
O3 Cl0A O5 106.4(6) . . ?
O5 Cl0A O4 100.2(7) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.211 0.231 -0.133 219 54 ' '
2 0.211 0.769 0.133 218 54 ' '
3 -0.211 0.269 0.367 218 54 ' '
4 0.211 0.731 0.633 219 54 ' '
5 0.500 0.500 0.500 291 62 ' '
6 0.500 1.000 1.000 291 62 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_cage2
_audit_block_doi                 10.5517/ccdc.csd.cc20nccf
_database_code_depnum_ccdc_archive 'CCDC 1866614'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H96 Cu10 F6 N48 Si'
_chemical_formula_sum            'C88 H96 Cu10 F6 N48 Si'
_chemical_formula_weight         2603.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHCuSiFO
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   22.2435(2)
_cell_length_b                   26.0724(2)
_cell_length_c                   26.5968(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.0710(10)
_cell_angle_gamma                90
_cell_volume                     14393.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6880
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39436
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.001
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  85.00   0.50    5.00    --    0.00  38.00 120.00   86
  2  ω     34.00  71.00   0.50    5.00    --    0.00  19.00-120.00   74
  3  ω    -17.00  26.00   0.50    5.00    --    0.00  19.00-120.00   86
  4  ω     -5.00  29.00   0.50    5.00    --    0.00  38.00 120.00   68
  5  ω     88.00 116.00   0.50   40.00    --   89.30 -77.00  90.00   56
  6  ω      2.00  28.00   0.50   40.00    --   89.30 -61.00 120.00   52
  7  ω      0.00  37.00   0.50   40.00    --   89.30 -82.00  60.00   74
  8  ω      0.00  96.00   0.50   40.00    --   89.30 -30.00 120.00  192
  9  ω     70.00 110.00   0.50   40.00    --   89.30 -61.00 120.00   80
 10  ω     46.00 110.00   0.50   40.00    --   89.30 -82.00  60.00  128
 11  ω    114.00 175.00   0.50   40.00    --   89.30  61.00-120.00  122
 12  ω      1.00  40.00   0.50   40.00    --   89.30 -77.00  90.00   78
 13  ω     15.00  41.00   0.50   40.00    --   89.30 -61.00  60.00   52
 14  ω     61.00 107.00   0.50   40.00    --   89.30 -61.00  60.00   92
 15  ω      5.00 102.00   0.50   40.00    --   89.30 -30.00-150.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361456000
_diffrn_orient_matrix_UB_12      0.0427560000
_diffrn_orient_matrix_UB_13      0.0174427000
_diffrn_orient_matrix_UB_21      -0.0204186000
_diffrn_orient_matrix_UB_22      -0.0389031000
_diffrn_orient_matrix_UB_23      0.0344502000
_diffrn_orient_matrix_UB_31      0.0615322000
_diffrn_orient_matrix_UB_32      0.0122134000
_diffrn_orient_matrix_UB_33      0.0486044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12106
_reflns_number_total             13495
_reflns_odcompleteness_completeness 99.44
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         13495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.053
_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)+(0.0528P)²+17.9160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F01N(0.5) F01T(0.5) F01Y(0.5) F022(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C01B(H01B,H01C), C01H(H01D,H01F), C01O(H01H,H01L), C023(H02A,H02B), C025(H02C,
 H02D), C026(H02E,H02F), C027(H02G,H02H), C029(H02I,H02J), C02B(H02K,H02L),
 C02E(H02N,H02O), C02G(H02P,H02Q), C02I(H02R,H02S)
3.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C011(H011), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01E(H01E), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01U(H01U), C01W(H01W), C01X(H01X), C020(H020), C021(H021), C02C(H02M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.500000 0.52637(2) 0.750000 0.02153(9) Uani 1 2 d S T P . .
Cu02 Cu 0.42936(2) 0.45183(2) 0.94144(2) 0.02684(8) Uani 1 1 d . . . . .
Cu03 Cu 0.500000 0.22627(2) 0.750000 0.03495(11) Uani 1 2 d S T P . .
Cu04 Cu 0.34601(2) 0.29300(2) 0.51760(2) 0.03571(9) Uani 1 1 d . . . . .
Cu05 Cu 0.22345(2) 0.46415(2) 0.61693(2) 0.03671(9) Uani 1 1 d . . . . .
Cu06 Cu 0.25505(2) 0.28671(2) 0.78535(2) 0.04195(10) Uani 1 1 d . . . . .
Si07 Si 0.500000 0.37442(3) 0.750000 0.02810(16) Uani 1 2 d S T P . .
F008 F 0.500000 0.43901(6) 0.750000 0.0294(3) Uani 1 2 d S T P A .
F009 F 0.500000 0.30957(6) 0.750000 0.0363(4) Uani 1 2 d S T P A .
N00A N 0.47372(8) 0.52350(6) 0.81565(6) 0.0247(3) Uani 1 1 d . . . . .
N00B N 0.40769(8) 0.52599(6) 0.70354(6) 0.0255(3) Uani 1 1 d . . . . .
N00C N 0.45109(8) 0.48741(6) 0.88313(6) 0.0264(3) Uani 1 1 d . . . . .
N00D N 0.49663(8) 0.39672(6) 0.96341(7) 0.0289(4) Uani 1 1 d . . . . .
N00E N 0.57243(9) 0.33542(7) 0.98544(7) 0.0340(4) Uani 1 1 d . . . . .
N00F N 0.42437(9) 0.43480(7) 1.01466(7) 0.0324(4) Uani 1 1 d . . . . .
N00G N 0.38009(9) 0.51762(7) 0.93859(7) 0.0333(4) Uani 1 1 d . . . . .
N00H N 0.29912(9) 0.35095(7) 0.53793(7) 0.0348(4) Uani 1 1 d . . . . .
N00I N 0.22048(9) 0.40722(8) 0.66745(8) 0.0372(4) Uani 1 1 d . . . . .
N00K N 0.30921(8) 0.49522(7) 0.65852(7) 0.0313(4) Uani 1 1 d . . . . .
N00L N 0.24926(9) 0.41545(7) 0.56340(7) 0.0361(4) Uani 1 1 d . . . . .
N00M N 0.29995(10) 0.34007(7) 0.83928(8) 0.0379(4) Uani 1 1 d . . . . .
N00N N 0.35120(9) 0.40286(7) 0.89595(7) 0.0370(4) Uani 1 1 d . . . . .
N00O N 0.39031(9) 0.25829(7) 0.58930(7) 0.0358(4) Uani 1 1 d . . . . .
N00P N 0.45111(10) 0.22663(7) 0.66974(7) 0.0374(4) Uani 1 1 d . . . . .
N00Q N 0.41696(10) 0.22302(7) 0.76068(7) 0.0384(4) Uani 1 1 d . . . . .
N00R N 0.33064(10) 0.25497(7) 0.77412(8) 0.0394(4) Uani 1 1 d . . . . .
N00S N 0.20951(9) 0.53380(8) 0.58078(8) 0.0441(5) Uani 1 1 d . . . . .
N00T N 0.22015(10) 0.34024(8) 0.72039(8) 0.0408(4) Uani 1 1 d . . . . .
C00U C 0.53868(10) 0.37003(8) 0.94857(8) 0.0304(4) Uani 1 1 d . . . . .
H00U H 0.544130 0.374886 0.915833 0.037 Uiso 1 1 calc R . . . .
N00V N 0.36362(11) 0.22371(8) 0.49006(8) 0.0449(5) Uani 1 1 d . . . . .
N00W N 0.28121(11) 0.31022(9) 0.44332(8) 0.0464(5) Uani 1 1 d . . . . .
N00X N 0.12547(9) 0.45497(9) 0.59121(9) 0.0482(5) Uani 1 1 d . . . . .
C00Y C 0.42167(10) 0.53517(8) 0.87194(8) 0.0294(4) Uani 1 1 d . . . . .
C00Z C 0.48114(9) 0.48255(7) 0.84841(7) 0.0253(4) Uani 1 1 d . . . . .
H00Z H 0.505011 0.453725 0.846793 0.030 Uiso 1 1 calc R . . . .
C010 C 0.50308(11) 0.37703(8) 1.01363(8) 0.0333(5) Uani 1 1 d . . . . .
C011 C 0.38414(11) 0.54956(8) 0.90350(9) 0.0362(5) Uani 1 1 d . . . . .
H011 H 0.363364 0.581128 0.898633 0.043 Uiso 1 1 calc R . . . .
C012 C 0.37269(9) 0.56435(8) 0.67155(8) 0.0282(4) Uani 1 1 d . . . . .
H012 H 0.387154 0.597401 0.669152 0.034 Uiso 1 1 calc R . . . .
N013 N 0.21323(12) 0.21940(9) 0.75201(11) 0.0571(6) Uani 1 1 d . . . . .
C014 C 0.31215(10) 0.54551(8) 0.64342(8) 0.0299(4) Uani 1 1 d . . . . .
C015 C 0.35084(11) 0.37124(8) 0.85599(9) 0.0330(4) Uani 1 1 d . . . . .
H015 H 0.383045 0.371089 0.841362 0.040 Uiso 1 1 calc R . . . .
C016 C 0.43585(10) 0.55666(8) 0.83045(8) 0.0289(4) Uani 1 1 d . . . . .
H016 H 0.421894 0.588557 0.815013 0.035 Uiso 1 1 calc R . . . .
C017 C 0.29697(11) 0.38066(8) 0.57832(9) 0.0345(5) Uani 1 1 d . . . . .
H017 H 0.325904 0.377490 0.613539 0.041 Uiso 1 1 calc R . . . .
C018 C 0.25652(10) 0.56527(9) 0.60133(9) 0.0380(5) Uani 1 1 d . . . . .
H018 H 0.254528 0.599021 0.589505 0.046 Uiso 1 1 calc R . . . .
C019 C 0.46293(11) 0.39905(9) 1.03947(9) 0.0367(5) Uani 1 1 d . . . . .
H019 H 0.464792 0.387766 1.073163 0.044 Uiso 1 1 calc R . . . .
C01A C 0.36748(9) 0.48515(8) 0.69441(8) 0.0289(4) Uani 1 1 d . . . . .
H01A H 0.379308 0.453572 0.711363 0.035 Uiso 1 1 calc R . . . .
C01B C 0.38118(12) 0.45740(9) 1.03916(9) 0.0378(5) Uani 1 1 d . . . . .
H01B H 0.397954 0.450602 1.077582 0.045 Uiso 1 1 calc R . . . .
H01C H 0.339139 0.441358 1.023977 0.045 Uiso 1 1 calc R . . . .
C01C C 0.41115(13) 0.20982(8) 0.58236(9) 0.0392(5) Uani 1 1 d . . . . .
C01D C 0.24865(11) 0.36894(9) 0.49348(9) 0.0381(5) Uani 1 1 d . . . . .
C01E C 0.54966(12) 0.33968(9) 1.02646(9) 0.0380(5) Uani 1 1 d . . . . .
H01E H 0.563433 0.320426 1.058001 0.046 Uiso 1 1 calc R . . . .
N01F N 0.18739(12) 0.29536(10) 0.81946(11) 0.0603(7) Uani 1 1 d . . . . .
C01G C 0.21854(11) 0.40785(10) 0.50943(9) 0.0403(5) Uani 1 1 d . . . . .
H01G H 0.183018 0.426139 0.487219 0.048 Uiso 1 1 calc R . . . .
C01H C 0.37411(12) 0.51471(9) 1.02991(9) 0.0388(5) Uani 1 1 d . . . . .
H01D H 0.416573 0.530212 1.043635 0.047 Uiso 1 1 calc R . . . .
H01F H 0.349608 0.528468 1.050525 0.047 Uiso 1 1 calc R . . . .
C01I C 0.39098(12) 0.26290(8) 0.77831(9) 0.0367(5) Uani 1 1 d . . . . .
H01I H 0.413366 0.292959 0.792050 0.044 Uiso 1 1 calc R . . . .
C01J C 0.41527(11) 0.26635(8) 0.64192(8) 0.0353(5) Uani 1 1 d . . . . .
H01J H 0.408810 0.296370 0.658181 0.042 Uiso 1 1 calc R . . . .
C01K C 0.25551(11) 0.37445(9) 0.70437(9) 0.0371(5) Uani 1 1 d . . . . .
H01K H 0.300311 0.374851 0.718076 0.045 Uiso 1 1 calc R . . . .
C01L C 0.15717(11) 0.39349(10) 0.65871(10) 0.0427(5) Uani 1 1 d . . . . .
F01N F 0.48330(16) 0.37050(9) 0.80663(11) 0.0410(6) Uani 0.5 1 d . . . A 1
C01O C 0.34128(12) 0.53020(10) 0.97146(10) 0.0431(6) Uani 1 1 d . . . . .
H01H H 0.300044 0.512860 0.956708 0.052 Uiso 1 1 calc R . . . .
H01L H 0.333151 0.566836 0.969575 0.052 Uiso 1 1 calc R . . . .
C01P C 0.15811(12) 0.35290(10) 0.69137(11) 0.0468(6) Uani 1 1 d . . . . .
H01P H 0.121946 0.336491 0.693427 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.44824(13) 0.19088(9) 0.63189(10) 0.0431(6) Uani 1 1 d . . . . .
H01Q H 0.468093 0.158911 0.638448 0.052 Uiso 1 1 calc R . . . .
C01R C 0.36880(13) 0.18712(9) 0.74363(10) 0.0424(5) Uani 1 1 d . . . . .
H01R H 0.371723 0.155208 0.729052 0.051 Uiso 1 1 calc R . . . .
C01S C 0.31595(13) 0.20616(9) 0.75170(10) 0.0417(5) Uani 1 1 d . . . . .
F01T F 0.42055(12) 0.37081(9) 0.71270(12) 0.0416(6) Uani 0.5 1 d . . . A 1
C01U C 0.24133(13) 0.34511(11) 0.44300(9) 0.0453(6) Uani 1 1 d . . . . .
H01U H 0.208610 0.354867 0.411269 0.054 Uiso 1 1 calc R . . . .
C01V C 0.26483(14) 0.35260(12) 0.87070(11) 0.0542(7) Uani 1 1 d . . . . .
C01W C 0.39377(14) 0.19271(9) 0.52754(10) 0.0459(6) Uani 1 1 d . . . . .
H01W H 0.404299 0.159893 0.519739 0.055 Uiso 1 1 calc R . . . .
C01X C 0.25186(14) 0.18904(10) 0.74138(11) 0.0530(7) Uani 1 1 d . . . . .
H01X H 0.238578 0.156571 0.727271 0.064 Uiso 1 1 calc R . . . .
F01Y F 0.45446(17) 0.37802(10) 0.68447(11) 0.0508(8) Uani 0.5 1 d . . . A 2
C020 C 0.10828(12) 0.42110(11) 0.61785(12) 0.0498(6) Uani 1 1 d . . . . .
H020 H 0.064909 0.414546 0.610815 0.060 Uiso 1 1 calc R . . . .
C021 C 0.29726(15) 0.39059(12) 0.90569(12) 0.0585(8) Uani 1 1 d . . . . .
H021 H 0.284257 0.405499 0.931878 0.070 Uiso 1 1 calc R . . . .
F022 F 0.43339(16) 0.37769(10) 0.76568(15) 0.0523(8) Uani 0.5 1 d . . . A 2
C023 C 0.28032(16) 0.22888(12) 0.39780(11) 0.0622(8) Uani 1 1 d . . . . .
H02A H 0.268825 0.214028 0.362129 0.075 Uiso 1 1 calc R . . . .
H02B H 0.248233 0.217919 0.412396 0.075 Uiso 1 1 calc R . . . .
C025 C 0.27729(16) 0.28581(12) 0.39245(10) 0.0576(8) Uani 1 1 d . . . . .
H02C H 0.312605 0.297741 0.382239 0.069 Uiso 1 1 calc R . . . .
H02D H 0.237253 0.295578 0.364221 0.069 Uiso 1 1 calc R . . . .
C026 C 0.15153(12) 0.55176(12) 0.53684(13) 0.0591(8) Uani 1 1 d . . . . .
H02E H 0.148545 0.534993 0.503473 0.071 Uiso 1 1 calc R . . . .
H02F H 0.154517 0.588443 0.532114 0.071 Uiso 1 1 calc R . . . .
C027 C 0.34540(17) 0.20747(11) 0.43324(11) 0.0576(8) Uani 1 1 d . . . . .
H02G H 0.343924 0.170311 0.431448 0.069 Uiso 1 1 calc R . . . .
H02H H 0.378058 0.218973 0.419540 0.069 Uiso 1 1 calc R . . . .
C029 C 0.07669(12) 0.48346(12) 0.54801(13) 0.0584(7) Uani 1 1 d . . . . .
H02I H 0.035014 0.478880 0.551353 0.070 Uiso 1 1 calc R . . . .
H02J H 0.074072 0.469536 0.513464 0.070 Uiso 1 1 calc R . . . .
C02B C 0.09175(12) 0.53997(12) 0.54953(14) 0.0627(8) Uani 1 1 d . . . . .
H02K H 0.097580 0.553198 0.585065 0.075 Uiso 1 1 calc R . . . .
H02L H 0.055270 0.557649 0.523751 0.075 Uiso 1 1 calc R . . . .
C02C C 0.20470(17) 0.32700(14) 0.85881(14) 0.0739(11) Uani 1 1 d . . . . .
H02M H 0.178899 0.333100 0.879011 0.089 Uiso 1 1 calc R . . . .
C02E C 0.12462(18) 0.26912(15) 0.80386(17) 0.0837(13) Uani 1 1 d . . . . .
H02N H 0.094394 0.285349 0.771957 0.100 Uiso 1 1 calc R . . . .
H02O H 0.107787 0.272406 0.832665 0.100 Uiso 1 1 calc R . . . .
C02G C 0.14698(18) 0.20413(15) 0.74247(19) 0.0854(13) Uani 1 1 d . . . . .
H02P H 0.141381 0.168153 0.732572 0.102 Uiso 1 1 calc R . . . .
H02Q H 0.117837 0.223916 0.712811 0.102 Uiso 1 1 calc R . . . .
C02I C 0.1308(2) 0.21279(16) 0.7925(2) 0.0989(15) Uani 1 1 d . . . . .
H02R H 0.164255 0.197545 0.823169 0.119 Uiso 1 1 calc R . . . .
H02S H 0.090609 0.195563 0.788118 0.119 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 F008 2.2776(16) . ?
Cu01 N00A 2.0322(16) . ?
Cu01 N00A 2.0323(16) 2_656 ?
Cu01 N00B 1.9797(16) 2_656 ?
Cu01 N00B 1.9796(16) . ?
Cu02 N00C 2.0094(17) . ?
Cu02 N00D 2.0043(17) . ?
Cu02 N00F 2.0391(17) . ?
Cu02 N00G 2.0220(18) . ?
Cu02 N00N 2.1457(19) . ?
Cu03 F009 2.1719(17) . ?
Cu03 N00P 2.0175(19) 2_656 ?
Cu03 N00P 2.0175(19) . ?
Cu03 N00Q 1.969(2) 2_656 ?
Cu03 N00Q 1.969(2) . ?
Cu04 N00E 2.1507(18) 2_656 ?
Cu04 N00H 2.017(2) . ?
Cu04 N00O 2.0187(19) . ?
Cu04 N00V 2.039(2) . ?
Cu04 N00W 2.033(2) . ?
Cu05 N00I 2.019(2) . ?
Cu05 N00K 2.0004(17) . ?
Cu05 N00L 2.135(2) . ?
Cu05 N00S 2.026(2) . ?
Cu05 N00X 2.050(2) . ?
Cu06 N00M 1.9900(19) . ?
Cu06 N00R 1.991(2) . ?
Cu06 N00T 2.138(2) . ?
Cu06 N013 2.034(2) . ?
Cu06 N01F 2.030(2) . ?
Si07 F008 1.6840(17) . ?
Si07 F009 1.6909(18) . ?
Si07 F01N 1.679(2) 2_656 ?
Si07 F01N 1.679(2) . ?
Si07 F01T 1.690(3) . ?
Si07 F01T 1.690(3) 2_656 ?
Si07 F01Y 1.674(3) 2_656 ?
Si07 F01Y 1.674(3) . ?
Si07 F022 1.679(3) 2_656 ?
Si07 F022 1.679(3) . ?
N00A C00Z 1.350(2) . ?
N00A C016 1.360(3) . ?
N00B C012 1.362(3) . ?
N00B C01A 1.355(3) . ?
N00C C00Y 1.388(3) . ?
N00C C00Z 1.327(2) . ?
N00D C00U 1.334(3) . ?
N00D C010 1.389(3) . ?
N00E C00U 1.345(3) . ?
N00E C01E 1.363(3) . ?
N00F C019 1.278(3) . ?
N00F C01B 1.464(3) . ?
N00G C011 1.278(3) . ?
N00G C01O 1.470(3) . ?
N00H C017 1.339(3) . ?
N00H C01D 1.387(3) . ?
N00I C01K 1.323(3) . ?
N00I C01L 1.389(3) . ?
N00K C014 1.380(3) . ?
N00K C01A 1.331(3) . ?
N00L C017 1.343(3) . ?
N00L C01G 1.364(3) . ?
N00M C015 1.333(3) . ?
N00M C01V 1.373(3) . ?
N00N C015 1.343(3) . ?
N00N C021 1.354(3) . ?
N00O C01C 1.381(3) . ?
N00O C01J 1.324(3) . ?
N00P C01J 1.353(3) . ?
N00P C01Q 1.356(3) . ?
N00Q C01I 1.353(3) . ?
N00Q C01R 1.371(3) . ?
N00R C01I 1.322(3) . ?
N00R C01S 1.394(3) . ?
N00S C018 1.286(3) . ?
N00S C026 1.471(3) . ?
N00T C01K 1.355(3) . ?
N00T C01P 1.358(3) . ?
C00U H00U 0.9300 . ?
N00V C01W 1.271(4) . ?
N00V C027 1.479(3) . ?
N00W C01U 1.269(4) . ?
N00W C025 1.469(3) . ?
N00X C020 1.274(4) . ?
N00X C029 1.467(3) . ?
C00Y C011 1.430(3) . ?
C00Y C016 1.372(3) . ?
C00Z H00Z 0.9300 . ?
C010 C019 1.429(3) . ?
C010 C01E 1.373(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C014 1.375(3) . ?
N013 C01X 1.273(4) . ?
N013 C02G 1.458(4) . ?
C014 C018 1.433(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9700 . ?
C01B H01C 0.9700 . ?
C01B C01H 1.513(3) . ?
C01C C01Q 1.370(4) . ?
C01C C01W 1.438(3) . ?
C01D C01G 1.364(4) . ?
C01D C01U 1.435(3) . ?
C01E H01E 0.9300 . ?
N01F C02C 1.279(4) . ?
N01F C02E 1.474(3) . ?
C01G H01G 0.9300 . ?
C01H H01D 0.9700 . ?
C01H H01F 0.9700 . ?
C01H C01O 1.516(3) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01P 1.364(4) . ?
C01L C020 1.426(4) . ?
C01O H01H 0.9700 . ?
C01O H01L 0.9700 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01S 1.362(4) . ?
C01S C01X 1.423(4) . ?
C01U H01U 0.9300 . ?
C01V C021 1.373(4) . ?
C01V C02C 1.425(4) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C023 H02A 0.9700 . ?
C023 H02B 0.9700 . ?
C023 C025 1.490(5) . ?
C023 C027 1.521(5) . ?
C025 H02C 0.9700 . ?
C025 H02D 0.9700 . ?
C026 H02E 0.9700 . ?
C026 H02F 0.9700 . ?
C026 C02B 1.516(4) . ?
C027 H02G 0.9700 . ?
C027 H02H 0.9700 . ?
C029 H02I 0.9700 . ?
C029 H02J 0.9700 . ?
C029 C02B 1.508(4) . ?
C02B H02K 0.9700 . ?
C02B H02L 0.9700 . ?
C02C H02M 0.9300 . ?
C02E H02N 0.9700 . ?
C02E H02O 0.9700 . ?
C02E C02I 1.516(6) . ?
C02G H02P 0.9700 . ?
C02G H02Q 0.9700 . ?
C02G C02I 1.514(5) . ?
C02I H02R 0.9700 . ?
C02I H02S 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
N00A Cu01 F008 87.89(5) . . ?
N00A Cu01 F008 87.89(5) 2_656 . ?
N00A Cu01 N00A 175.78(9) . 2_656 ?
N00B Cu01 F008 89.72(5) . . ?
N00B Cu01 F008 89.72(5) 2_656 . ?
N00B Cu01 N00A 91.01(6) 2_656 . ?
N00B Cu01 N00A 88.97(6) 2_656 2_656 ?
N00B Cu01 N00A 88.97(6) . . ?
N00B Cu01 N00A 91.01(6) . 2_656 ?
N00B Cu01 N00B 179.44(10) . 2_656 ?
N00C Cu02 N00F 161.52(7) . . ?
N00C Cu02 N00G 81.78(7) . . ?
N00C Cu02 N00N 102.15(7) . . ?
N00D Cu02 N00C 101.22(7) . . ?
N00D Cu02 N00F 81.76(7) . . ?
N00D Cu02 N00G 163.11(7) . . ?
N00D Cu02 N00N 96.11(7) . . ?
N00F Cu02 N00N 95.60(7) . . ?
N00G Cu02 N00F 90.32(7) . . ?
N00G Cu02 N00N 99.51(8) . . ?
N00P Cu03 F009 89.73(5) 2_656 . ?
N00P Cu03 F009 89.73(5) . . ?
N00P Cu03 N00P 179.46(11) . 2_656 ?
N00Q Cu03 F009 92.46(5) . . ?
N00Q Cu03 F009 92.46(5) 2_656 . ?
N00Q Cu03 N00P 88.63(8) 2_656 2_656 ?
N00Q Cu03 N00P 91.40(8) . 2_656 ?
N00Q Cu03 N00P 88.63(8) . . ?
N00Q Cu03 N00P 91.40(8) 2_656 . ?
N00Q Cu03 N00Q 175.07(11) 2_656 . ?
N00H Cu04 N00E 98.59(7) . 2_656 ?
N00H Cu04 N00O 101.91(7) . . ?
N00H Cu04 N00V 160.79(8) . . ?
N00H Cu04 N00W 80.83(8) . . ?
N00O Cu04 N00E 97.71(7) . 2_656 ?
N00O Cu04 N00V 81.41(8) . . ?
N00O Cu04 N00W 162.09(8) . . ?
N00V Cu04 N00E 99.70(8) . 2_656 ?
N00W Cu04 N00E 99.37(8) . 2_656 ?
N00W Cu04 N00V 90.42(9) . . ?
N00I Cu05 N00L 95.02(8) . . ?
N00I Cu05 N00S 159.85(9) . . ?
N00I Cu05 N00X 81.43(9) . . ?
N00K Cu05 N00I 100.51(7) . . ?
N00K Cu05 N00L 100.25(7) . . ?
N00K Cu05 N00S 81.51(7) . . ?
N00K Cu05 N00X 156.91(8) . . ?
N00S Cu05 N00L 104.39(8) . . ?
N00S Cu05 N00X 89.05(9) . . ?
N00X Cu05 N00L 102.50(8) . . ?
N00M Cu06 N00R 99.60(8) . . ?
N00M Cu06 N00T 93.92(8) . . ?
N00M Cu06 N013 161.73(10) . . ?
N00M Cu06 N01F 82.00(8) . . ?
N00R Cu06 N00T 103.35(8) . . ?
N00R Cu06 N013 81.64(9) . . ?
N00R Cu06 N01F 156.24(10) . . ?
N013 Cu06 N00T 103.57(10) . . ?
N01F Cu06 N00T 100.17(10) . . ?
N01F Cu06 N013 89.67(9) . . ?
F008 Si07 F009 180.0 . . ?
F008 Si07 F01T 93.20(9) . 2_656 ?
F008 Si07 F01T 93.20(9) . . ?
F01N Si07 F008 93.49(8) . . ?
F01N Si07 F008 93.49(8) 2_656 . ?
F01N Si07 F009 86.51(8) . . ?
F01N Si07 F009 86.51(8) 2_656 . ?
F01N Si07 F01N 173.02(17) 2_656 . ?
F01N Si07 F01T 89.54(16) 2_656 . ?
F01N Si07 F01T 89.55(16) . 2_656 ?
F01N Si07 F01T 90.07(16) . . ?
F01N Si07 F01T 90.07(16) 2_656 2_656 ?
F01T Si07 F009 86.80(9) 2_656 . ?
F01T Si07 F009 86.80(9) . . ?
F01T Si07 F01T 173.60(17) . 2_656 ?
F01Y Si07 F008 86.79(9) 2_656 . ?
F01Y Si07 F008 86.79(9) . . ?
F01Y Si07 F009 93.21(9) 2_656 . ?
F01Y Si07 F009 93.21(9) . . ?
F01Y Si07 F01Y 173.57(18) 2_656 . ?
F01Y Si07 F022 89.78(19) . 2_656 ?
F01Y Si07 F022 89.89(19) . . ?
F01Y Si07 F022 89.89(19) 2_656 2_656 ?
F01Y Si07 F022 89.78(19) 2_656 . ?
F022 Si07 F008 87.10(9) 2_656 . ?
F022 Si07 F008 87.09(9) . . ?
F022 Si07 F009 92.90(9) 2_656 . ?
F022 Si07 F009 92.91(9) . . ?
F022 Si07 F022 174.19(19) . 2_656 ?
Si07 F008 Cu01 180.0 . . ?
Si07 F009 Cu03 180.0 . . ?
C00Z N00A Cu01 125.26(13) . . ?
C00Z N00A C016 105.11(16) . . ?
C016 N00A Cu01 128.65(13) . . ?
C012 N00B Cu01 128.18(14) . . ?
C01A N00B Cu01 125.82(13) . . ?
C01A N00B C012 105.84(16) . . ?
C00Y N00C Cu02 110.73(13) . . ?
C00Z N00C Cu02 144.52(14) . . ?
C00Z N00C C00Y 104.66(16) . . ?
C00U N00D Cu02 144.78(14) . . ?
C00U N00D C010 104.51(17) . . ?
C010 N00D Cu02 110.70(13) . . ?
C00U N00E Cu04 125.09(14) . 2_656 ?
C00U N00E C01E 104.96(17) . . ?
C01E N00E Cu04 129.30(14) . 2_656 ?
C019 N00F Cu02 113.27(14) . . ?
C019 N00F C01B 119.32(18) . . ?
C01B N00F Cu02 127.37(15) . . ?
C011 N00G Cu02 113.61(14) . . ?
C011 N00G C01O 119.98(19) . . ?
C01O N00G Cu02 126.40(15) . . ?
C017 N00H Cu04 145.02(16) . . ?
C017 N00H C01D 103.7(2) . . ?
C01D N00H Cu04 111.28(15) . . ?
C01K N00I Cu05 144.79(16) . . ?
C01K N00I C01L 104.4(2) . . ?
C01L N00I Cu05 110.60(17) . . ?
C014 N00K Cu05 111.06(13) . . ?
C01A N00K Cu05 143.72(15) . . ?
C01A N00K C014 105.10(17) . . ?
C017 N00L Cu05 125.31(15) . . ?
C017 N00L C01G 104.9(2) . . ?
C01G N00L Cu05 129.42(16) . . ?
C015 N00M Cu06 144.32(16) . . ?
C015 N00M C01V 104.65(19) . . ?
C01V N00M Cu06 110.92(16) . . ?
C015 N00N Cu02 125.78(15) . . ?
C015 N00N C021 104.64(19) . . ?
C021 N00N Cu02 128.83(16) . . ?
C01C N00O Cu04 110.93(14) . . ?
C01J N00O Cu04 143.55(16) . . ?
C01J N00O C01C 104.66(19) . . ?
C01J N00P Cu03 124.72(14) . . ?
C01J N00P C01Q 105.00(19) . . ?
C01Q N00P Cu03 130.22(17) . . ?
C01I N00Q Cu03 123.84(15) . . ?
C01I N00Q C01R 105.0(2) . . ?
C01R N00Q Cu03 130.06(16) . . ?
C01I N00R Cu06 143.98(16) . . ?
C01I N00R C01S 104.7(2) . . ?
C01S N00R Cu06 111.29(16) . . ?
C018 N00S Cu05 114.07(16) . . ?
C018 N00S C026 118.8(2) . . ?
C026 N00S Cu05 127.09(17) . . ?
C01K N00T Cu06 126.90(16) . . ?
C01K N00T C01P 104.3(2) . . ?
C01P N00T Cu06 128.15(17) . . ?
N00D C00U N00E 113.65(18) . . ?
N00D C00U H00U 123.2 . . ?
N00E C00U H00U 123.2 . . ?
C01W N00V Cu04 113.38(15) . . ?
C01W N00V C027 119.5(2) . . ?
C027 N00V Cu04 127.09(19) . . ?
C01U N00W Cu04 114.51(16) . . ?
C01U N00W C025 119.6(2) . . ?
C025 N00W Cu04 125.8(2) . . ?
C020 N00X Cu05 113.02(18) . . ?
C020 N00X C029 120.1(2) . . ?
C029 N00X Cu05 126.89(19) . . ?
N00C C00Y C011 116.04(18) . . ?
C016 C00Y N00C 108.18(17) . . ?
C016 C00Y C011 135.75(19) . . ?
N00A C00Z H00Z 123.3 . . ?
N00C C00Z N00A 113.47(17) . . ?
N00C C00Z H00Z 123.3 . . ?
N00D C010 C019 116.58(19) . . ?
C01E C010 N00D 108.00(18) . . ?
C01E C010 C019 135.4(2) . . ?
N00G C011 C00Y 117.83(19) . . ?
N00G C011 H011 121.1 . . ?
C00Y C011 H011 121.1 . . ?
N00B C012 H012 126.1 . . ?
N00B C012 C014 107.81(18) . . ?
C014 C012 H012 126.1 . . ?
C01X N013 Cu06 113.20(18) . . ?
C01X N013 C02G 120.8(2) . . ?
C02G N013 Cu06 125.9(2) . . ?
N00K C014 C018 116.82(19) . . ?
C012 C014 N00K 108.71(17) . . ?
C012 C014 C018 134.3(2) . . ?
N00M C015 N00N 113.63(19) . . ?
N00M C015 H015 123.2 . . ?
N00N C015 H015 123.2 . . ?
N00A C016 C00Y 108.57(17) . . ?
N00A C016 H016 125.7 . . ?
C00Y C016 H016 125.7 . . ?
N00H C017 N00L 113.9(2) . . ?
N00H C017 H017 123.0 . . ?
N00L C017 H017 123.0 . . ?
N00S C018 C014 116.4(2) . . ?
N00S C018 H018 121.8 . . ?
C014 C018 H018 121.8 . . ?
N00F C019 C010 117.68(19) . . ?
N00F C019 H019 121.2 . . ?
C010 C019 H019 121.2 . . ?
N00B C01A H01A 123.7 . . ?
N00K C01A N00B 112.54(18) . . ?
N00K C01A H01A 123.7 . . ?
N00F C01B H01B 109.3 . . ?
N00F C01B H01C 109.3 . . ?
N00F C01B C01H 111.81(18) . . ?
H01B C01B H01C 107.9 . . ?
C01H C01B H01B 109.3 . . ?
C01H C01B H01C 109.3 . . ?
N00O C01C C01W 116.0(2) . . ?
C01Q C01C N00O 108.43(19) . . ?
C01Q C01C C01W 135.4(2) . . ?
N00H C01D C01U 115.8(2) . . ?
C01G C01D N00H 108.9(2) . . ?
C01G C01D C01U 135.2(2) . . ?
N00E C01E C010 108.88(19) . . ?
N00E C01E H01E 125.6 . . ?
C010 C01E H01E 125.6 . . ?
C02C N01F Cu06 112.59(18) . . ?
C02C N01F C02E 120.4(2) . . ?
C02E N01F Cu06 127.02(19) . . ?
N00L C01G C01D 108.6(2) . . ?
N00L C01G H01G 125.7 . . ?
C01D C01G H01G 125.7 . . ?
C01B C01H H01D 108.7 . . ?
C01B C01H H01F 108.7 . . ?
C01B C01H C01O 114.4(2) . . ?
H01D C01H H01F 107.6 . . ?
C01O C01H H01D 108.7 . . ?
C01O C01H H01F 108.7 . . ?
N00Q C01I H01I 123.3 . . ?
N00R C01I N00Q 113.44(19) . . ?
N00R C01I H01I 123.3 . . ?
N00O C01J N00P 113.41(19) . . ?
N00O C01J H01J 123.3 . . ?
N00P C01J H01J 123.3 . . ?
N00I C01K N00T 113.9(2) . . ?
N00I C01K H01K 123.1 . . ?
N00T C01K H01K 123.1 . . ?
N00I C01L C020 116.6(2) . . ?
C01P C01L N00I 108.1(2) . . ?
C01P C01L C020 135.2(2) . . ?
N00G C01O C01H 112.41(19) . . ?
N00G C01O H01H 109.1 . . ?
N00G C01O H01L 109.1 . . ?
C01H C01O H01H 109.1 . . ?
C01H C01O H01L 109.1 . . ?
H01H C01O H01L 107.9 . . ?
N00T C01P C01L 109.3(2) . . ?
N00T C01P H01P 125.4 . . ?
C01L C01P H01P 125.4 . . ?
N00P C01Q C01C 108.5(2) . . ?
N00P C01Q H01Q 125.7 . . ?
C01C C01Q H01Q 125.7 . . ?
N00Q C01R H01R 125.8 . . ?
C01S C01R N00Q 108.4(2) . . ?
C01S C01R H01R 125.8 . . ?
N00R C01S C01X 115.7(2) . . ?
C01R C01S N00R 108.5(2) . . ?
C01R C01S C01X 135.8(2) . . ?
N00W C01U C01D 117.4(2) . . ?
N00W C01U H01U 121.3 . . ?
C01D C01U H01U 121.3 . . ?
N00M C01V C02C 116.6(2) . . ?
C021 C01V N00M 108.0(2) . . ?
C021 C01V C02C 135.3(3) . . ?
N00V C01W C01C 118.1(2) . . ?
N00V C01W H01W 120.9 . . ?
C01C C01W H01W 120.9 . . ?
N013 C01X C01S 118.1(2) . . ?
N013 C01X H01X 120.9 . . ?
C01S C01X H01X 120.9 . . ?
N00X C020 C01L 118.3(2) . . ?
N00X C020 H020 120.8 . . ?
C01L C020 H020 120.8 . . ?
N00N C021 C01V 109.1(2) . . ?
N00N C021 H021 125.5 . . ?
C01V C021 H021 125.5 . . ?
H02A C023 H02B 107.5 . . ?
C025 C023 H02A 108.5 . . ?
C025 C023 H02B 108.5 . . ?
C025 C023 C027 115.1(2) . . ?
C027 C023 H02A 108.5 . . ?
C027 C023 H02B 108.5 . . ?
N00W C025 C023 111.0(2) . . ?
N00W C025 H02C 109.4 . . ?
N00W C025 H02D 109.4 . . ?
C023 C025 H02C 109.4 . . ?
C023 C025 H02D 109.4 . . ?
H02C C025 H02D 108.0 . . ?
N00S C026 H02E 109.6 . . ?
N00S C026 H02F 109.6 . . ?
N00S C026 C02B 110.3(3) . . ?
H02E C026 H02F 108.1 . . ?
C02B C026 H02E 109.6 . . ?
C02B C026 H02F 109.6 . . ?
N00V C027 C023 112.2(2) . . ?
N00V C027 H02G 109.2 . . ?
N00V C027 H02H 109.2 . . ?
C023 C027 H02G 109.2 . . ?
C023 C027 H02H 109.2 . . ?
H02G C027 H02H 107.9 . . ?
N00X C029 H02I 109.1 . . ?
N00X C029 H02J 109.1 . . ?
N00X C029 C02B 112.3(2) . . ?
H02I C029 H02J 107.9 . . ?
C02B C029 H02I 109.1 . . ?
C02B C029 H02J 109.1 . . ?
C026 C02B H02K 108.9 . . ?
C026 C02B H02L 108.9 . . ?
C029 C02B C026 113.3(3) . . ?
C029 C02B H02K 108.9 . . ?
C029 C02B H02L 108.9 . . ?
H02K C02B H02L 107.7 . . ?
N01F C02C C01V 117.8(3) . . ?
N01F C02C H02M 121.1 . . ?
C01V C02C H02M 121.1 . . ?
N01F C02E H02N 109.4 . . ?
N01F C02E H02O 109.4 . . ?
N01F C02E C02I 111.1(3) . . ?
H02N C02E H02O 108.0 . . ?
C02I C02E H02N 109.4 . . ?
C02I C02E H02O 109.4 . . ?
N013 C02G H02P 109.5 . . ?
N013 C02G H02Q 109.5 . . ?
N013 C02G C02I 110.5(3) . . ?
H02P C02G H02Q 108.1 . . ?
C02I C02G H02P 109.5 . . ?
C02I C02G H02Q 109.5 . . ?
C02E C02I H02R 109.0 . . ?
C02E C02I H02S 109.0 . . ?
C02G C02I C02E 112.8(4) . . ?
C02G C02I H02R 109.0 . . ?
C02G C02I H02S 109.0 . . ?
H02R C02I H02S 107.8 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.160 0.326 -0.020 5427 1769 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.701
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_CP5
_audit_block_doi                 10.5517/ccdc.csd.cc20ncgj
_database_code_depnum_ccdc_archive 'CCDC 1866617'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C44 H50 Cu4 N24), Cl O4'
_chemical_formula_sum            'C22 H25 Cl Cu2 N12 O4'
_chemical_formula_weight         684.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H Cu Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.4211(5)
_cell_length_b                   14.8334(5)
_cell_length_c                   21.6671(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3027.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4309
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.4800
_cell_measurement_theta_min      5.5440
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.109
_diffrn_reflns_theta_min         4.081
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -16.00  32.00   0.50    1.50    --    0.00  38.00   0.00   96
  2  ω     54.00  89.00   0.50    1.50    --    0.00  38.00  90.00   70
  3  ω    -17.00  50.00   0.50    1.50    --    0.00  38.00  90.00  134
  4  ω     55.00  80.00   0.50    1.50    --    0.00  38.00   0.00   50
  5  ω     29.00 120.00   0.50    6.00    --   89.30 -82.00 -90.00  182
  6  ω     78.00 179.00   0.50    6.00    --   89.30  30.00 120.00  202
  7  ω    113.00 169.00   0.50    6.00    --   89.30  61.00  30.00  112
  8  ω     66.00 105.00   0.50    6.00    --   89.30  61.00  30.00   78
  9  ω     50.00 102.00   0.50    6.00    --   89.30 -82.00-150.00  104
 10  ω     66.00 143.00   0.50    6.00    --   89.30  61.00  60.00  154
 11  ω      5.00 113.00   0.50    6.00    --   89.30 -61.00 -90.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1043711000
_diffrn_orient_matrix_UB_12      0.0413773000
_diffrn_orient_matrix_UB_13      0.0467894000
_diffrn_orient_matrix_UB_21      0.1225223000
_diffrn_orient_matrix_UB_22      0.0142426000
_diffrn_orient_matrix_UB_23      0.0460866000
_diffrn_orient_matrix_UB_31      0.0273893000
_diffrn_orient_matrix_UB_32      0.0942591000
_diffrn_orient_matrix_UB_33      -0.0274211000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2302
_reflns_number_total             2886
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+4.8361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C10(H10), C1(H1A), C4(H4), C8(H8), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31764(7) 0.60765(4) 0.51101(3) 0.0273(3) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.82045(11) 0.750000 0.0575(6) Uani 1 2 d S T P . .
N5 N 0.4732(4) 0.6968(2) 0.49256(16) 0.0270(8) Uani 1 1 d . . . . .
N6 N 0.6429(4) 0.8003(2) 0.47493(16) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.2311(4) 0.4809(2) 0.51601(17) 0.0299(8) Uani 1 1 d . . . . .
N2 N 0.3646(4) 0.5802(2) 0.59863(17) 0.0289(8) Uani 1 1 d . . . . .
N4 N 0.3052(4) 0.6051(2) 0.41835(19) 0.0326(9) Uani 1 1 d . . . . .
N1 N 0.4398(4) 0.5516(2) 0.69433(17) 0.0348(9) Uani 1 1 d . . . . .
H1 H 0.479523 0.559401 0.730701 0.042 Uiso 0.5 1 calc R . . . .
C11 C 0.5713(5) 0.7519(3) 0.5175(2) 0.0286(10) Uani 1 1 d . . . . .
H11 H 0.588432 0.756122 0.560579 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3247(5) 0.4932(3) 0.6145(2) 0.0301(10) Uani 1 1 d . . . . .
C9 C 0.4833(5) 0.7125(3) 0.4298(2) 0.0300(9) Uani 1 1 d . . . . .
C10 C 0.5873(5) 0.7753(3) 0.4198(2) 0.0296(9) Uani 1 1 d . . . . .
H10 H 0.615933 0.797639 0.380589 0.036 Uiso 1 1 calc R . . . .
C1 C 0.4327(5) 0.6126(3) 0.6473(2) 0.0313(10) Uani 1 1 d . . . . .
H1A H 0.472101 0.671467 0.649178 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2529(5) 0.4427(3) 0.5682(2) 0.0344(10) Uani 1 1 d . . . . .
H4 H 0.222148 0.382671 0.575687 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3914(5) 0.6593(3) 0.3907(2) 0.0327(10) Uani 1 1 d . . . . .
H8 H 0.394374 0.663926 0.346953 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1563(5) 0.4328(3) 0.4670(2) 0.0337(10) Uani 1 1 d . . . . .
H5A H 0.056187 0.453058 0.465910 0.040 Uiso 1 1 calc R . . . .
H5B H 0.156771 0.367434 0.476260 0.040 Uiso 1 1 calc R . . . .
C2 C 0.3721(6) 0.4757(3) 0.6733(2) 0.0354(11) Uani 1 1 d . . . . .
H2 H 0.360201 0.420888 0.695341 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2116(6) 0.5469(3) 0.3821(2) 0.0386(11) Uani 1 1 d . . . . .
H7A H 0.238838 0.549885 0.338000 0.046 Uiso 1 1 calc R . . . .
H7B H 0.112387 0.568259 0.385883 0.046 Uiso 1 1 calc R . . . .
C6 C 0.2219(6) 0.4479(3) 0.4050(2) 0.0404(12) Uani 1 1 d . . . . .
H6A H 0.174728 0.408110 0.374638 0.049 Uiso 1 1 calc R . . . .
H6B H 0.323198 0.430366 0.406938 0.049 Uiso 1 1 calc R . . . .
O1 O 0.5801(7) 0.8708(6) 0.7892(4) 0.153(4) Uani 1 1 d . . . . .
O2 O 0.5948(6) 0.7676(5) 0.7171(4) 0.156(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.014(4) . ?
Cu1 N6 2.160(4) 4_466 ?
Cu1 N3 2.053(4) . ?
Cu1 N2 1.991(4) . ?
Cu1 N4 2.011(4) . ?
Cl1 O1 1.360(6) . ?
Cl1 O1 1.360(5) 3_656 ?
Cl1 O2 1.386(6) . ?
Cl1 O2 1.386(6) 3_656 ?
N5 C11 1.346(5) . ?
N5 C9 1.383(5) . ?
N6 C11 1.349(5) . ?
N6 C10 1.357(6) . ?
N3 C4 1.281(6) . ?
N3 C5 1.461(6) . ?
N2 C3 1.387(5) . ?
N2 C1 1.324(6) . ?
N4 C8 1.291(6) . ?
N4 C7 1.463(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.365(5) . ?
N1 C2 1.372(6) . ?
C11 H11 0.9500 . ?
C3 C4 1.425(6) . ?
C3 C2 1.373(6) . ?
C9 C10 1.369(6) . ?
C9 C8 1.446(6) . ?
C10 H10 0.9500 . ?
C1 H1A 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.494(7) . ?
C2 H2 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.553(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N6 99.64(14) . 4_466 ?
N5 Cu1 N3 154.32(15) . . ?
N3 Cu1 N6 105.59(15) . 4_466 ?
N2 Cu1 N5 99.31(15) . . ?
N2 Cu1 N6 99.45(14) . 4_466 ?
N2 Cu1 N3 81.41(15) . . ?
N2 Cu1 N4 163.86(15) . . ?
N4 Cu1 N5 81.78(14) . . ?
N4 Cu1 N6 96.21(14) . 4_466 ?
N4 Cu1 N3 90.69(15) . . ?
O1 Cl1 O1 113.4(9) 3_656 . ?
O1 Cl1 O2 110.3(6) 3_656 . ?
O1 Cl1 O2 105.9(4) 3_656 3_656 ?
O1 Cl1 O2 105.9(4) . . ?
O1 Cl1 O2 110.3(6) . 3_656 ?
O2 Cl1 O2 111.0(8) . 3_656 ?
C11 N5 Cu1 144.9(3) . . ?
C11 N5 C9 104.2(4) . . ?
C9 N5 Cu1 110.8(3) . . ?
C11 N6 Cu1 128.4(3) . 4_566 ?
C11 N6 C10 105.3(4) . . ?
C10 N6 Cu1 126.2(3) . 4_566 ?
C4 N3 Cu1 112.8(3) . . ?
C4 N3 C5 120.2(4) . . ?
C5 N3 Cu1 126.9(3) . . ?
C3 N2 Cu1 111.5(3) . . ?
C1 N2 Cu1 142.4(3) . . ?
C1 N2 C3 105.7(4) . . ?
C8 N4 Cu1 114.5(3) . . ?
C8 N4 C7 119.8(4) . . ?
C7 N4 Cu1 125.6(3) . . ?
C1 N1 H1 127.1 . . ?
C1 N1 C2 105.8(4) . . ?
C2 N1 H1 127.1 . . ?
N5 C11 N6 113.1(4) . . ?
N5 C11 H11 123.4 . . ?
N6 C11 H11 123.4 . . ?
N2 C3 C4 116.3(4) . . ?
C2 C3 N2 108.6(4) . . ?
C2 C3 C4 135.1(4) . . ?
N5 C9 C8 116.3(4) . . ?
C10 C9 N5 108.7(4) . . ?
C10 C9 C8 135.0(4) . . ?
N6 C10 C9 108.8(4) . . ?
N6 C10 H10 125.6 . . ?
C9 C10 H10 125.6 . . ?
N2 C1 N1 112.2(4) . . ?
N2 C1 H1A 123.9 . . ?
N1 C1 H1A 123.9 . . ?
N3 C4 C3 117.7(4) . . ?
N3 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N4 C8 C9 116.4(4) . . ?
N4 C8 H8 121.8 . . ?
C9 C8 H8 121.8 . . ?
N3 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
N3 C5 C6 112.3(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N1 C2 C3 107.7(4) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N4 C7 C6 110.3(4) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C5 C6 C7 113.8(4) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.356 0.250 95 39 ' '
2 0.000 0.644 0.750 94 39 ' '
3 0.500 0.144 0.750 94 39 ' '
4 0.500 0.856 0.250 95 39 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.850
_oxdiff_exptl_absorpt_empirical_full_min 0.342
####################################################################### 
# 
# 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_CP8
_audit_block_doi                 10.5517/ccdc.csd.cc20nckm
_database_code_depnum_ccdc_archive 'CCDC 1866620'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 Cu N6, C2 H6 O'
_chemical_formula_sum            'C13 H19 Cu N6 O'
_chemical_formula_weight         338.88
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3723(2)
_cell_length_b                   13.5038(2)
_cell_length_c                   9.47960(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.6250(10)
_cell_angle_gamma                90
_cell_volume                     1452.86(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3910
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3920
_cell_measurement_theta_min      5.0900
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7460
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.597
_diffrn_reflns_theta_min         5.090
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2649
_reflns_number_total             2901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+1.0688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H9BC(0.5) H9BD(0.5) H9AA(0.5) H9AB(0.5) H12C(0.5) H12D(0.5)
 H12A(0.5) H12B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9BC,H9BD), C9(H9AA,H9AB), C12(H12C,H12D), C12(H12A,H12B), C10(H10A,H10B),
 C11(H11A,H11B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C5(H5), C3(H3), C6(H6), C13(H13)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92383(3) 0.59693(2) 0.13355(3) 0.01854(13) Uani 1 1 d . . . . .
N5 N 1.09813(16) 0.60295(13) 0.1683(2) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.75616(16) 0.55642(13) 0.07655(19) 0.0208(4) Uani 1 1 d . . . . .
N4 N 0.94490(17) 0.48306(14) 0.2717(2) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.90175(15) 0.67996(13) -0.03930(18) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.87679(16) 0.70895(13) 0.28499(19) 0.0207(4) Uani 1 1 d . . . . .
C8 C 0.71163(19) 0.60473(16) -0.0303(2) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.6340 0.5949 -0.0643 0.026 Uiso 1 1 calc R . . . .
C2 C 1.13842(19) 0.53524(16) 0.2686(2) 0.0221(4) Uani 1 1 d . . . . .
C1 C 1.0509(2) 0.47004(16) 0.3202(2) 0.0253(5) Uani 1 1 d . . . . .
H1 H 1.0707 0.4207 0.3859 0.030 Uiso 1 1 calc R . . . .
C7 C 0.78680(18) 0.67490(16) -0.0954(2) 0.0202(4) Uani 1 1 d . . . . .
N6 N 1.29361(17) 0.62491(15) 0.2108(2) 0.0267(4) Uani 1 1 d . . . . .
C5 C 1.19390(19) 0.65360(17) 0.1388(2) 0.0243(4) Uani 1 1 d . . . . .
H5 H 1.1919 0.7050 0.0734 0.029 Uiso 1 1 calc R . . . .
C3 C 1.2577(2) 0.54900(17) 0.2935(2) 0.0253(5) Uani 1 1 d . . . . .
H3 H 1.3063 0.5125 0.3565 0.030 Uiso 1 1 calc R . . . .
C9 C 0.68332(19) 0.48685(17) 0.1506(2) 0.0246(5) Uani 1 1 d . . . . .
H9BC H 0.6767 0.4253 0.0979 0.029 Uiso 0.5 1 calc R . P A 2
H9BD H 0.6048 0.5141 0.1556 0.029 Uiso 0.5 1 calc R . P A 2
H9AA H 0.6221 0.4610 0.0847 0.029 Uiso 0.5 1 calc R . P B 1
H9AB H 0.6453 0.5218 0.2247 0.029 Uiso 0.5 1 calc R . P B 1
C6 C 0.95080(18) 0.75042(15) -0.1145(2) 0.0196(4) Uani 1 1 d . . . . .
H6 H 1.0290 0.7698 -0.0991 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8494(3) 0.4215(2) 0.3192(3) 0.0423(7) Uani 1 1 d . . . . .
H12C H 0.8488 0.3592 0.2681 0.051 Uiso 0.5 1 calc R . P C 2
H12D H 0.8651 0.4068 0.4188 0.051 Uiso 0.5 1 calc R . P C 2
H12A H 0.8827 0.3590 0.3527 0.051 Uiso 0.5 1 calc R . P D 1
H12B H 0.8166 0.4540 0.3991 0.051 Uiso 0.5 1 calc R . P D 1
C10 C 0.7354(4) 0.4658(4) 0.2997(5) 0.0290(10) Uani 0.5 1 d . . P E 2
H10A H 0.7380 0.5281 0.3508 0.035 Uiso 0.5 1 calc R . P E 2
H10B H 0.6804 0.4232 0.3452 0.035 Uiso 0.5 1 calc R . P E 2
C11 C 0.7546(4) 0.4005(3) 0.2159(5) 0.0228(9) Uani 0.5 1 d . . P E 1
H11A H 0.7001 0.3565 0.2595 0.027 Uiso 0.5 1 calc R . P E 1
H11B H 0.7873 0.3641 0.1394 0.027 Uiso 0.5 1 calc R . P E 1
C13 C 0.77208(19) 0.74320(16) -0.2026(2) 0.0224(4) Uani 1 1 d . . . . .
H13 H 0.7027 0.7549 -0.2573 0.027 Uiso 1 1 calc R . . . .
O1 O 0.50312(15) 0.70298(17) 0.1213(2) 0.0406(5) Uani 1 1 d . . . . .
H1A H 0.4455 0.6762 0.1526 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.4666(2) 0.76247(19) 0.0037(3) 0.0287(5) Uani 1 1 d . . . . .
H15A H 0.3833 0.7772 0.0062 0.034 Uiso 1 1 calc R . . . .
H15B H 0.4785 0.7268 -0.0831 0.034 Uiso 1 1 calc R . . . .
C16 C 0.5362(2) 0.8576(2) 0.0066(3) 0.0373(6) Uani 1 1 d . . . . .
H16A H 0.5148 0.8955 -0.0767 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.6188 0.8427 0.0096 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.5193 0.8952 0.0889 0.056 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.9903(19) . ?
Cu1 N3 2.0241(18) . ?
Cu1 N4 2.0244(19) . ?
Cu1 N2 1.9882(18) . ?
Cu1 N1 2.1755(18) . ?
N5 C2 1.377(3) . ?
N5 C5 1.331(3) . ?
N3 C8 1.282(3) . ?
N3 C9 1.461(3) . ?
N4 C1 1.275(3) . ?
N4 C12 1.461(3) . ?
N2 C7 1.382(3) . ?
N2 C6 1.333(3) . ?
N1 C6 1.347(3) 4_576 ?
N1 C13 1.366(3) 4_576 ?
C8 C7 1.441(3) . ?
C2 C1 1.438(3) . ?
C2 C3 1.374(3) . ?
C7 C13 1.374(3) . ?
N6 C5 1.343(3) . ?
N6 C3 1.368(3) . ?
C9 C10 1.524(5) . ?
C9 C11 1.528(5) . ?
C6 N1 1.347(3) 4_575 ?
C12 C10 1.429(6) . ?
C12 C11 1.438(5) . ?
C13 N1 1.366(3) 4_575 ?
O1 C15 1.415(3) . ?
C15 C16 1.509(3) . ?

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
N5 Cu1 N3 165.19(7) . . ?
N5 Cu1 N4 81.26(7) . . ?
N5 Cu1 N1 98.40(7) . . ?
N3 Cu1 N4 92.20(8) . . ?
N3 Cu1 N1 95.58(7) . . ?
N4 Cu1 N1 97.19(7) . . ?
N2 Cu1 N5 100.72(7) . . ?
N2 Cu1 N3 82.22(7) . . ?
N2 Cu1 N4 164.85(8) . . ?
N2 Cu1 N1 97.36(7) . . ?
C2 N5 Cu1 111.83(14) . . ?
C5 N5 Cu1 143.70(15) . . ?
C5 N5 C2 104.21(18) . . ?
C8 N3 Cu1 113.07(15) . . ?
C8 N3 C9 119.94(19) . . ?
C9 N3 Cu1 126.77(14) . . ?
C1 N4 Cu1 114.12(15) . . ?
C1 N4 C12 121.0(2) . . ?
C12 N4 Cu1 124.85(16) . . ?
C7 N2 Cu1 110.90(14) . . ?
C6 N2 Cu1 143.95(15) . . ?
C6 N2 C7 104.30(17) . . ?
C6 N1 Cu1 125.52(14) 4_576 . ?
C6 N1 C13 104.80(17) 4_576 4_576 ?
C13 N1 Cu1 129.62(15) 4_576 . ?
N3 C8 C7 117.3(2) . . ?
N5 C2 C1 115.75(19) . . ?
C3 C2 N5 108.07(19) . . ?
C3 C2 C1 136.2(2) . . ?
N4 C1 C2 116.9(2) . . ?
N2 C7 C8 116.09(19) . . ?
C13 C7 N2 108.64(19) . . ?
C13 C7 C8 135.3(2) . . ?
C5 N6 C3 103.53(19) . . ?
N5 C5 N6 114.9(2) . . ?
N6 C3 C2 109.29(19) . . ?
N3 C9 C10 111.5(2) . . ?
N3 C9 C11 112.5(2) . . ?
N2 C6 N1 113.91(19) . 4_575 ?
C10 C12 N4 114.1(3) . . ?
C11 C12 N4 116.2(3) . . ?
C12 C10 C9 119.6(4) . . ?
C12 C11 C9 118.8(3) . . ?
N1 C13 C7 108.36(19) 4_575 . ?
O1 C15 C16 110.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'






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

data_CP7
_audit_block_doi                 10.5517/ccdc.csd.cc20ncjl
_database_code_depnum_ccdc_archive 'CCDC 1866619'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C11 H13 Cu N6'
_chemical_formula_sum            'C11 H13 Br Cu N6'
_chemical_formula_weight         372.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOCuBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1003(2)
_cell_length_b                   9.0877(2)
_cell_length_c                   15.9711(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.770(2)
_cell_angle_gamma                90
_cell_volume                     1320.70(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5690
_cell_measurement_theta_min      5.5680
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    5.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5677
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.700
_diffrn_reflns_theta_min         5.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  84.00   0.50    0.80    --    0.00  77.00-180.00   80
  2  ω    -12.00  14.00   0.50    0.80    --    0.00  77.00-180.00   52
  3  ω    -15.00  10.00   0.50    0.80    --    0.00  38.00  60.00   50
  4  ω     21.00  89.00   0.50    0.80    --    0.00  38.00  60.00  136
  5  ω     23.00 120.00   0.50    3.00    --   88.70 -82.00  90.00  194
  6  ω     75.00 110.00   0.50    3.00    --   88.70  61.00-150.00   70
  7  ω     61.00 136.00   0.50    3.00    --   88.70  82.00-150.00  150
  8  ω     76.00 166.00   0.50    3.00    --   88.70  30.00 -30.00  180
  9  ω     -1.00 104.00   0.50    3.00    --   88.70 -61.00  90.00  210
 10  ω     83.00 173.00   0.50    3.00    --   88.70  30.00  30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166282000
_diffrn_orient_matrix_UB_12      -0.1499825000
_diffrn_orient_matrix_UB_13      -0.0439653000
_diffrn_orient_matrix_UB_21      0.0342085000
_diffrn_orient_matrix_UB_22      0.0727987000
_diffrn_orient_matrix_UB_23      -0.0846823000
_diffrn_orient_matrix_UB_31      0.1650347000
_diffrn_orient_matrix_UB_32      -0.0301478000
_diffrn_orient_matrix_UB_33      0.0143710000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2140
_reflns_number_total             2440
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.044
_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)+(0.0968P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), N1(H1), C4(H4), C11(H11), C10(H10), C1(H1A), C8(H8)
;
_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
Br1 Br 1.07380(4) 0.64825(5) 0.63196(2) 0.0215(2) Uani 1 1 d . . . . .
Cu1 Cu 0.39739(6) 0.70109(6) 0.37491(3) 0.0147(2) Uani 1 1 d . . . . .
N4 N 0.1915(4) 0.6760(4) 0.33084(19) 0.0172(7) Uani 1 1 d . . . . .
N3 N 0.3209(4) 0.8330(4) 0.46794(19) 0.0181(7) Uani 1 1 d . . . . .
N6 N 0.4939(4) 0.3662(3) 0.19889(19) 0.0168(7) Uani 1 1 d . . . . .
N2 N 0.5622(4) 0.6689(4) 0.46117(19) 0.0177(7) Uani 1 1 d . . . . .
N5 N 0.4375(3) 0.5373(4) 0.29426(17) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.6516(5) 0.7351(5) 0.5872(2) 0.0230(8) Uani 1 1 d . . . . .
H2 H 0.661922 0.777734 0.639862 0.028 Uiso 1 1 calc R . . . .
N1 N 0.7489(4) 0.6436(4) 0.5485(2) 0.0224(8) Uani 1 1 d . . . . .
H1 H 0.832300 0.615127 0.568601 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5364(4) 0.7506(4) 0.5324(2) 0.0197(8) Uani 1 1 d . . . . .
C4 C 0.4019(5) 0.8340(4) 0.5344(2) 0.0216(8) Uani 1 1 d . . . . .
H4 H 0.374856 0.886373 0.581836 0.026 Uiso 1 1 calc R . . . .
C5 C 0.1829(4) 0.9155(5) 0.4680(2) 0.0214(8) Uani 1 1 d . . . . .
H5A H 0.203128 1.016827 0.483362 0.026 Uiso 1 1 calc R . . . .
H5B H 0.118668 0.874200 0.509861 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5422(4) 0.4542(4) 0.2611(2) 0.0175(8) Uani 1 1 d . . . . .
H11 H 0.639693 0.456804 0.279292 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1052(5) 0.9125(5) 0.3837(2) 0.0220(8) Uani 1 1 d . . . . .
H6A H 0.169230 0.954815 0.342026 0.026 Uiso 1 1 calc R . . . .
H6B H 0.017729 0.973219 0.386339 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3463(4) 0.3951(4) 0.1926(2) 0.0167(7) Uani 1 1 d . . . . .
H10 H 0.280815 0.350359 0.155385 0.020 Uiso 1 1 calc R . . . .
C7 C 0.0613(5) 0.7581(5) 0.3561(3) 0.0247(8) Uani 1 1 d . . . . .
H7A H 0.013730 0.707466 0.401816 0.030 Uiso 1 1 calc R . . . .
H7B H -0.007969 0.763935 0.309484 0.030 Uiso 1 1 calc R . . . .
C1 C 0.6910(4) 0.6055(5) 0.4727(2) 0.0203(8) Uani 1 1 d . . . . .
H1A H 0.735885 0.543508 0.434365 0.024 Uiso 1 1 calc R . . . .
C8 C 0.1791(4) 0.5789(4) 0.2725(2) 0.0172(7) Uani 1 1 d . . . . .
H8 H 0.089630 0.560022 0.245811 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3109(4) 0.5011(4) 0.2505(2) 0.0159(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.006(3) . ?
Cu1 N3 2.039(3) . ?
Cu1 N6 2.157(3) 2_655 ?
Cu1 N2 2.044(3) . ?
Cu1 N5 2.005(3) . ?
N4 C7 1.461(5) . ?
N4 C8 1.287(5) . ?
N3 C4 1.285(5) . ?
N3 C5 1.462(5) . ?
N6 C11 1.345(5) . ?
N6 C10 1.371(5) . ?
N2 C3 1.380(5) . ?
N2 C1 1.317(5) . ?
N5 C11 1.331(5) . ?
N5 C9 1.379(5) . ?
C2 H2 0.9300 . ?
C2 N1 1.368(6) . ?
C2 C3 1.364(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.359(5) . ?
C3 C4 1.441(6) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.513(5) . ?
C11 H11 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 H1A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.440(5) . ?

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
N4 Cu1 N3 89.76(13) . . ?
N4 Cu1 N6 108.69(13) . 2_655 ?
N4 Cu1 N2 153.36(13) . . ?
N3 Cu1 N6 98.79(12) . 2_655 ?
N3 Cu1 N2 81.23(13) . . ?
N2 Cu1 N6 97.48(13) . 2_655 ?
N5 Cu1 N4 82.40(13) . . ?
N5 Cu1 N3 166.28(13) . . ?
N5 Cu1 N6 94.39(12) . 2_655 ?
N5 Cu1 N2 100.87(13) . . ?
C7 N4 Cu1 127.0(3) . . ?
C8 N4 Cu1 113.8(3) . . ?
C8 N4 C7 119.1(3) . . ?
C4 N3 Cu1 114.1(3) . . ?
C4 N3 C5 118.6(3) . . ?
C5 N3 Cu1 127.1(2) . . ?
C11 N6 Cu1 132.1(3) . 2_645 ?
C11 N6 C10 104.5(3) . . ?
C10 N6 Cu1 123.3(2) . 2_645 ?
C3 N2 Cu1 110.3(3) . . ?
C1 N2 Cu1 143.1(3) . . ?
C1 N2 C3 106.3(3) . . ?
C11 N5 Cu1 144.5(3) . . ?
C11 N5 C9 105.1(3) . . ?
C9 N5 Cu1 110.1(2) . . ?
N1 C2 H2 127.2 . . ?
C3 C2 H2 127.2 . . ?
C3 C2 N1 105.6(3) . . ?
C2 N1 H1 125.9 . . ?
C1 N1 C2 108.2(3) . . ?
C1 N1 H1 125.9 . . ?
N2 C3 C4 117.1(3) . . ?
C2 C3 N2 109.6(4) . . ?
C2 C3 C4 133.3(4) . . ?
N3 C4 C3 117.1(4) . . ?
N3 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
N3 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
N3 C5 C6 112.4(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N6 C11 H11 123.1 . . ?
N5 C11 N6 113.7(3) . . ?
N5 C11 H11 123.1 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.1(3) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N6 C10 H10 125.6 . . ?
N6 C10 C9 108.8(3) . . ?
C9 C10 H10 125.6 . . ?
N4 C7 C6 109.9(3) . . ?
N4 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C1 N1 110.3(4) . . ?
N2 C1 H1A 124.9 . . ?
N1 C1 H1A 124.9 . . ?
N4 C8 H8 121.7 . . ?
N4 C8 C9 116.6(3) . . ?
C9 C8 H8 121.7 . . ?
N5 C9 C8 116.9(3) . . ?
C10 C9 N5 107.8(3) . . ?
C10 C9 C8 135.3(3) . . ?

_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 31.428
_oxdiff_exptl_absorpt_empirical_full_min 0.380
####################################################################### 
# 
# 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_cage3
_audit_block_doi                 10.5517/ccdc.csd.cc20ncdg
_database_code_depnum_ccdc_archive 'CCDC 1866615'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H96 Br Cu10 N48'
_chemical_formula_sum            'C88 H96 Br Cu10 N48'
_chemical_formula_weight         2541.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHOBrCu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   19.2461(2)
_cell_length_b                   19.2461(2)
_cell_length_c                   14.4823(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5364.42(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      71.8890
_cell_measurement_theta_min      3.2170
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2570
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15561
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.346
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -26.00   0.50    7.00    --    0.00 -57.00   1.00   60
  2  ω    103.00 128.00   0.50   13.00    --   96.10  64.00 -24.00   50
  3  ω    112.00 153.00   0.50   13.00    --   96.10  57.00 142.00   82
  4  ω    -32.00  36.00   0.50    7.00    --    0.00  82.00   0.00  136
  5  ω    112.00 172.00   0.50   13.00    --   96.10  77.00  90.00  120
  6  ω     82.00 115.00   0.50   13.00    --   96.10  38.00 120.00   66
  7  ω    133.00 180.00   0.50   13.00    --   96.10  38.00 120.00   94
  8  ω     97.00 182.00   0.50   13.00    --   96.10  82.00-180.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0782322000
_diffrn_orient_matrix_UB_12      -0.0167581000
_diffrn_orient_matrix_UB_13      0.0043531000
_diffrn_orient_matrix_UB_21      0.0135629000
_diffrn_orient_matrix_UB_22      -0.0517971000
_diffrn_orient_matrix_UB_23      0.0790943000
_diffrn_orient_matrix_UB_31      -0.0103632000
_diffrn_orient_matrix_UB_32      0.0586687000
_diffrn_orient_matrix_UB_33      0.0709634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3731
_reflns_number_total             5222
_reflns_odcompleteness_completeness 99.66
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.044
_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)+(0.0628P)²+5.6974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1310
_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:
 C7(H7a,H7b), C6(H6a,H6b), C5(H5a,H5b), C16(H16a,H16b), C18(H18a,H18b),
 C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C22(H22), C12(H12), C4(H4), C13(H13), C10(H10), C2(H2), C21(H21),
 C1(H1), C8(H8), C19(H19), C15(H15)
;
_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
Br1 Br 0.750000 0.750000 0.24945(7) 0.0248(2) Uani 1 4 d S T P . .
Cu1 Cu 0.750000 0.750000 0.05419(9) 0.0236(3) Uani 1 4 d S T P . .
Cu2 Cu 0.60235(3) 0.47005(3) 0.10960(5) 0.02442(17) Uani 1 1 d . . . . .
Cu4 Cu 0.750000 0.750000 0.45387(10) 0.0245(3) Uani 1 4 d S T P . .
Cu3 Cu 0.44998(3) 0.65848(3) 0.39724(5) 0.02387(17) Uani 1 1 d . . . . .
N5 N 0.54372(18) 0.51121(18) 0.2087(3) 0.0254(8) Uani 1 1 d . . . . .
N1 N 0.70676(18) 0.65614(18) 0.0410(3) 0.0242(8) Uani 1 1 d . . . . .
N12 N 0.65901(18) 0.70101(18) 0.4609(3) 0.0246(8) Uani 1 1 d . . . . .
N6 N 0.47522(18) 0.57285(18) 0.3045(3) 0.0240(8) Uani 1 1 d . . . . .
N7 N 0.42398(18) 0.81432(17) 0.1938(3) 0.0236(8) Uani 1 1 d . . . . .
N8 N 0.43460(17) 0.73286(18) 0.3036(3) 0.0241(8) Uani 1 1 d . . . . .
N2 N 0.65139(18) 0.55826(18) 0.0736(3) 0.0238(8) Uani 1 1 d . . . . .
N3 N 0.63499(19) 0.44037(18) -0.0168(3) 0.0281(9) Uani 1 1 d . . . . .
N11 N 0.54750(18) 0.68016(17) 0.4325(3) 0.0234(8) Uani 1 1 d . . . . .
N9 N 0.34554(18) 0.65154(19) 0.3885(3) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.5199(2) 0.40526(19) 0.0989(3) 0.0302(9) Uani 1 1 d . . . . .
N10 N 0.45242(19) 0.6053(2) 0.5167(3) 0.0315(9) Uani 1 1 d . . . . .
C14 C 0.3657(2) 0.7355(2) 0.2756(3) 0.0246(10) Uani 1 1 d . . . . .
C3 C 0.6789(2) 0.5526(2) -0.0135(3) 0.0256(10) Uani 1 1 d . . . . .
C9 C 0.4781(2) 0.4821(2) 0.2100(3) 0.0253(10) Uani 1 1 d . . . . .
C11 C 0.5388(2) 0.5654(2) 0.2667(3) 0.0250(10) Uani 1 1 d . . . . .
H11 H 0.575757 0.595031 0.279636 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6041(2) 0.7142(2) 0.4075(3) 0.0235(9) Uani 1 1 d . . . . .
H22 H 0.605550 0.744444 0.357435 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4663(2) 0.7806(2) 0.2525(3) 0.0244(9) Uani 1 1 d . . . . .
H12 H 0.513629 0.789855 0.257005 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6678(2) 0.4880(2) -0.0606(3) 0.0286(10) Uani 1 1 d . . . . .
H4 H 0.683745 0.480989 -0.120512 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3600(2) 0.7856(2) 0.2078(3) 0.0283(10) Uani 1 1 d . . . . .
H13 H 0.319389 0.797755 0.176979 0.034 Uiso 1 1 calc R . . . .
C20 C 0.5670(2) 0.6426(2) 0.5093(3) 0.0291(10) Uani 1 1 d . . . . .
C10 C 0.4370(2) 0.5205(2) 0.2680(3) 0.0282(10) Uani 1 1 d . . . . .
H10 H 0.390315 0.512023 0.280378 0.034 Uiso 1 1 calc R . . . .
C2 C 0.7126(2) 0.6137(2) -0.0338(3) 0.0268(10) Uani 1 1 d . . . . .
H2 H 0.735424 0.624119 -0.088672 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6365(2) 0.6553(2) 0.5254(4) 0.0321(11) Uani 1 1 d . . . . .
H21 H 0.663219 0.635865 0.572347 0.039 Uiso 1 1 calc R . . . .
C1 C 0.6695(2) 0.6210(2) 0.1025(3) 0.0268(10) Uani 1 1 d . . . . .
H1 H 0.657373 0.638611 0.160061 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4688(2) 0.4228(2) 0.1501(4) 0.0327(11) Uani 1 1 d . . . . .
H8 H 0.427094 0.398429 0.148746 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5129(2) 0.6031(3) 0.5532(4) 0.0356(12) Uani 1 1 d . . . . .
H19 H 0.521531 0.576907 0.605927 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3200(2) 0.6886(2) 0.3239(3) 0.0278(10) Uani 1 1 d . . . . .
H15 H 0.273218 0.685490 0.308464 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5148(3) 0.3448(2) 0.0386(4) 0.0386(12) Uani 1 1 d . . . . .
H7A H 0.466401 0.331052 0.034002 0.046 Uiso 1 1 calc R . . . .
H7B H 0.540123 0.306558 0.066348 0.046 Uiso 1 1 calc R . . . .
C6 C 0.5429(3) 0.3576(2) -0.0576(4) 0.0375(12) Uani 1 1 d . . . . .
H6A H 0.534002 0.316789 -0.095029 0.045 Uiso 1 1 calc R . . . .
H6B H 0.517582 0.396056 -0.084863 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6195(3) 0.3738(2) -0.0618(4) 0.0333(11) Uani 1 1 d . . . . .
H5A H 0.645362 0.337025 -0.031465 0.040 Uiso 1 1 calc R . . . .
H5B H 0.634297 0.375650 -0.125785 0.040 Uiso 1 1 calc R . . . .
C16 C 0.3013(2) 0.6066(3) 0.4455(4) 0.0400(14) Uani 1 1 d . . . . .
H16A H 0.264415 0.587802 0.407261 0.048 Uiso 1 1 calc R . . . .
H16B H 0.279881 0.634457 0.493509 0.048 Uiso 1 1 calc R . . . .
C18 C 0.3939(3) 0.5681(3) 0.5601(4) 0.0399(13) Uani 1 1 d . . . . .
H18A H 0.372534 0.597669 0.606290 0.048 Uiso 1 1 calc R . . . .
H18B H 0.411141 0.526788 0.590862 0.048 Uiso 1 1 calc R . . . .
C17 C 0.3402(3) 0.5475(3) 0.4896(4) 0.0399(13) Uani 1 1 d . . . . .
H17A H 0.362994 0.521073 0.441336 0.048 Uiso 1 1 calc R . . . .
H17B H 0.306768 0.516990 0.519124 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.8278(17) . ?
Cu1 N1 1.998(3) 2_665 ?
Cu1 N1 1.998(3) 3_655 ?
Cu1 N1 1.998(3) . ?
Cu1 N1 1.998(3) 4_565 ?
Cu2 N5 1.990(4) . ?
Cu2 N7 2.201(4) 3_655 ?
Cu2 N2 2.011(4) . ?
Cu2 N3 2.019(4) . ?
Cu2 N4 2.024(4) . ?
Cu4 N12 1.991(3) 3_655 ?
Cu4 N12 1.992(3) . ?
Cu4 N12 1.991(3) 4_565 ?
Cu4 N12 1.991(4) 2_665 ?
Cu3 N6 2.181(4) . ?
Cu3 N8 1.994(4) . ?
Cu3 N11 1.989(4) . ?
Cu3 N9 2.019(4) . ?
Cu3 N10 2.011(4) . ?
N5 C9 1.381(5) . ?
N5 C11 1.344(6) . ?
N1 C2 1.361(6) . ?
N1 C1 1.329(6) . ?
N12 C22 1.334(5) . ?
N12 C21 1.355(6) . ?
N6 C11 1.348(5) . ?
N6 C10 1.354(6) . ?
N7 C12 1.345(5) . ?
N7 C13 1.365(6) . ?
N8 C14 1.388(5) . ?
N8 C12 1.328(5) . ?
N2 C3 1.373(6) . ?
N2 C1 1.324(5) . ?
N3 C4 1.281(6) . ?
N3 C5 1.468(5) . ?
N11 C22 1.322(5) . ?
N11 C20 1.379(6) . ?
N9 C15 1.275(6) . ?
N9 C16 1.467(6) . ?
N4 C8 1.277(6) . ?
N4 C7 1.458(6) . ?
N10 C19 1.278(6) . ?
N10 C18 1.475(6) . ?
C14 C13 1.379(6) . ?
C14 C15 1.441(6) . ?
C3 C4 1.433(6) . ?
C3 C2 1.375(6) . ?
C9 C10 1.371(6) . ?
C9 C8 1.444(6) . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C20 C21 1.381(6) . ?
C20 C19 1.437(6) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C21 H21 0.9300 . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.516(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.508(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.504(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.505(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 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
N1 Cu1 Br1 95.50(12) 4_565 . ?
N1 Cu1 Br1 95.50(12) . . ?
N1 Cu1 Br1 95.50(12) 3_655 . ?
N1 Cu1 Br1 95.50(12) 2_665 . ?
N1 Cu1 N1 89.47(2) 2_665 4_565 ?
N1 Cu1 N1 89.47(2) 3_655 . ?
N1 Cu1 N1 169.0(2) 4_565 3_655 ?
N1 Cu1 N1 169.0(2) 2_665 . ?
N1 Cu1 N1 89.47(2) 2_665 3_655 ?
N1 Cu1 N1 89.48(2) 4_565 . ?
N5 Cu2 N7 100.04(15) . 3_655 ?
N5 Cu2 N2 96.72(15) . . ?
N5 Cu2 N3 160.61(15) . . ?
N5 Cu2 N4 81.69(16) . . ?
N2 Cu2 N7 98.14(14) . 3_655 ?
N2 Cu2 N3 81.82(15) . . ?
N2 Cu2 N4 150.25(15) . . ?
N3 Cu2 N7 99.30(14) . 3_655 ?
N3 Cu2 N4 90.03(16) . . ?
N4 Cu2 N7 111.43(14) . 3_655 ?
N12 Cu4 N12 89.852(13) 2_665 3_655 ?
N12 Cu4 N12 89.852(13) 4_565 . ?
N12 Cu4 N12 89.851(12) 2_665 4_565 ?
N12 Cu4 N12 174.2(2) 4_565 3_655 ?
N12 Cu4 N12 174.2(2) 2_665 . ?
N12 Cu4 N12 89.851(13) 3_655 . ?
N8 Cu3 N6 99.01(15) . . ?
N8 Cu3 N9 81.79(15) . . ?
N8 Cu3 N10 162.55(16) . . ?
N11 Cu3 N6 96.10(14) . . ?
N11 Cu3 N8 99.43(14) . . ?
N11 Cu3 N9 165.81(16) . . ?
N11 Cu3 N10 82.19(15) . . ?
N9 Cu3 N6 97.66(14) . . ?
N10 Cu3 N6 98.08(15) . . ?
N10 Cu3 N9 92.48(16) . . ?
C9 N5 Cu2 111.6(3) . . ?
C11 N5 Cu2 143.2(3) . . ?
C11 N5 C9 104.0(4) . . ?
C2 N1 Cu1 125.8(3) . . ?
C1 N1 Cu1 128.4(3) . . ?
C1 N1 C2 105.8(4) . . ?
C22 N12 Cu4 125.2(3) . . ?
C22 N12 C21 105.7(4) . . ?
C21 N12 Cu4 128.6(3) . . ?
C11 N6 Cu3 122.1(3) . . ?
C11 N6 C10 104.9(4) . . ?
C10 N6 Cu3 132.9(3) . . ?
C12 N7 Cu2 117.3(3) . 4_565 ?
C12 N7 C13 104.9(4) . . ?
C13 N7 Cu2 137.8(3) . 4_565 ?
C14 N8 Cu3 111.5(3) . . ?
C12 N8 Cu3 143.8(3) . . ?
C12 N8 C14 104.5(4) . . ?
C3 N2 Cu2 110.6(3) . . ?
C1 N2 Cu2 144.2(3) . . ?
C1 N2 C3 105.2(4) . . ?
C4 N3 Cu2 113.6(3) . . ?
C4 N3 C5 120.3(4) . . ?
C5 N3 Cu2 125.9(3) . . ?
C22 N11 Cu3 144.2(3) . . ?
C22 N11 C20 104.9(4) . . ?
C20 N11 Cu3 110.7(3) . . ?
C15 N9 Cu3 113.1(3) . . ?
C15 N9 C16 121.2(4) . . ?
C16 N9 Cu3 125.6(3) . . ?
C8 N4 Cu2 113.4(3) . . ?
C8 N4 C7 120.5(4) . . ?
C7 N4 Cu2 126.2(3) . . ?
C19 N10 Cu3 113.2(3) . . ?
C19 N10 C18 120.2(4) . . ?
C18 N10 Cu3 126.5(3) . . ?
N8 C14 C15 114.7(4) . . ?
C13 C14 N8 108.0(4) . . ?
C13 C14 C15 137.3(4) . . ?
N2 C3 C4 116.7(4) . . ?
N2 C3 C2 108.0(4) . . ?
C2 C3 C4 135.3(5) . . ?
N5 C9 C8 115.2(4) . . ?
C10 C9 N5 108.5(4) . . ?
C10 C9 C8 136.2(4) . . ?
N5 C11 N6 113.6(4) . . ?
N5 C11 H11 123.2 . . ?
N6 C11 H11 123.2 . . ?
N12 C22 H22 123.2 . . ?
N11 C22 N12 113.6(4) . . ?
N11 C22 H22 123.2 . . ?
N7 C12 H12 123.0 . . ?
N8 C12 N7 114.1(4) . . ?
N8 C12 H12 123.0 . . ?
N3 C4 C3 117.3(4) . . ?
N3 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N7 C13 C14 108.5(4) . . ?
N7 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
N11 C20 C21 107.9(4) . . ?
N11 C20 C19 116.0(4) . . ?
C21 C20 C19 136.1(5) . . ?
N6 C10 C9 109.0(4) . . ?
N6 C10 H10 125.5 . . ?
C9 C10 H10 125.5 . . ?
N1 C2 C3 107.7(4) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
N12 C21 C20 107.9(4) . . ?
N12 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
N1 C1 H1 123.4 . . ?
N2 C1 N1 113.2(4) . . ?
N2 C1 H1 123.4 . . ?
N4 C8 C9 117.5(4) . . ?
N4 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
N10 C19 C20 117.3(4) . . ?
N10 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
N9 C15 C14 118.2(4) . . ?
N9 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N4 C7 H7A 108.9 . . ?
N4 C7 H7B 108.9 . . ?
N4 C7 C6 113.4(4) . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 C7 114.8(4) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
N3 C5 C6 111.1(4) . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N9 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N9 C16 C17 113.3(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
N10 C18 H18A 109.4 . . ?
N10 C18 H18B 109.4 . . ?
N10 C18 C17 111.3(4) . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C16 C17 C18 115.5(5) . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.000 48 3 ' '
2 0.750 0.250 0.000 48 3 ' '
3 0.250 0.250 0.264 396 136 ' '
4 0.250 0.750 0.500 8 -1 ' '
5 0.750 0.250 0.500 8 -1 ' '
6 0.750 0.750 0.735 397 136 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.081
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_CP6
_audit_block_doi                 10.5517/ccdc.csd.cc20nchk
_database_code_depnum_ccdc_archive 'CCDC 1866618'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H26 Cu2 N12, F6 Si'
_chemical_formula_sum            'C22 H26 Cu2 F6 N12 Si'
_chemical_formula_weight         727.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHCuF
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.61500(10)
_cell_length_b                   14.2500(2)
_cell_length_c                   10.57550(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0570(10)
_cell_angle_gamma                90
_cell_volume                     1296.44(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.9220
_cell_measurement_theta_min      4.1770
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.256
_diffrn_reflns_theta_min         5.141
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  43.00   0.50    0.50    --    0.00  38.00 120.00  118
  2  ω     50.00  89.00   0.50    0.50    --    0.00  38.00 120.00   78
  3  ω    -87.00 -49.00   0.50    0.50    --    0.00 -19.00-150.00   76
  4  ω      8.00  40.00   0.50    0.50    --   95.80 -15.00 150.00   64
  5  ω     22.00 107.00   0.50    0.50    --   95.80 -45.00  60.00  170
  6  ω     23.00 104.00   0.50    0.50    --   95.80 -30.00-120.00  162
  7  ω     28.00  87.00   0.50    0.50    --   95.80 -30.00  90.00  118
  8  ω     47.00 117.00   0.50    0.50    --   95.80 -15.00 150.00  140
  9  ω      7.00  73.00   0.50    0.50    --   95.80 -15.00  30.00  132
 10  ω      6.00 118.00   0.50    0.50    --   95.80 -15.00 -90.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0677781000
_diffrn_orient_matrix_UB_12      -0.0463051000
_diffrn_orient_matrix_UB_13      -0.1165564000
_diffrn_orient_matrix_UB_21      0.1414184000
_diffrn_orient_matrix_UB_22      0.0661628000
_diffrn_orient_matrix_UB_23      0.0126490000
_diffrn_orient_matrix_UB_31      0.0864495000
_diffrn_orient_matrix_UB_32      -0.0718801000
_diffrn_orient_matrix_UB_33      0.0868102000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2532
_reflns_number_total             2563
_reflns_odcompleteness_completeness 99.84
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0280
_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)+(0.0410P)²+1.4896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C6(H6a,H6b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C4(H4), C1(H1), C8(H8), C2(H2), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38447(3) 0.64890(2) 0.61957(2) 0.01065(10) Uani 1 1 d . . . . .
Si1 Si 1.000000 1.000000 0.500000 0.01057(15) Uani 1 2 d S T P . .
F1 F 0.97691(13) 1.00411(8) 0.34073(10) 0.0179(2) Uani 1 1 d . . . . .
F2 F 1.03387(14) 0.88250(8) 0.49327(11) 0.0208(3) Uani 1 1 d . . . . .
F3 F 1.19121(12) 1.02127(8) 0.49075(10) 0.0186(2) Uani 1 1 d . . . . .
N4 N 0.50296(17) 0.55759(10) 0.73316(14) 0.0117(3) Uani 1 1 d . . . . .
N3 N 0.24691(17) 0.54304(10) 0.54732(14) 0.0118(3) Uani 1 1 d . . . . .
N1 N 0.28974(17) 0.77533(11) 0.26883(14) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.30277(17) 0.71286(11) 0.46390(14) 0.0123(3) Uani 1 1 d . . . . .
N6 N 0.60732(18) 0.70786(11) 0.61768(14) 0.0130(3) Uani 1 1 d . . . . .
N5 N 0.84134(19) 0.76926(12) 0.61383(15) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.917000 0.806746 0.592945 0.020 Uiso 1 1 calc R . . . .
C3 C 0.2286(2) 0.64983(12) 0.38144(17) 0.0121(4) Uani 1 1 d . . . . .
C9 C 0.7083(2) 0.65888(13) 0.70043(17) 0.0138(4) Uani 1 1 d . . . . .
C4 C 0.1924(2) 0.55991(12) 0.43394(17) 0.0121(3) Uani 1 1 d . . . . .
H4 H 0.131171 0.515092 0.387205 0.015 Uiso 1 1 calc R . . . .
C1 C 0.3351(2) 0.78628(13) 0.39224(16) 0.0127(3) Uani 1 1 d . . . . .
H1 H 0.385244 0.841236 0.424742 0.015 Uiso 1 1 calc R . . . .
C8 C 0.6462(2) 0.57636(13) 0.75972(16) 0.0134(3) Uani 1 1 d . . . . .
H8 H 0.708789 0.538086 0.815544 0.016 Uiso 1 1 calc R . . . .
C2 C 0.2218(2) 0.68855(13) 0.26170(17) 0.0128(3) Uani 1 1 d . . . . .
H2 H 0.177606 0.659879 0.187090 0.015 Uiso 1 1 calc R . . . .
C7 C 0.4363(2) 0.47022(13) 0.77966(17) 0.0140(4) Uani 1 1 d . . . . .
H7A H 0.353984 0.485045 0.838413 0.017 Uiso 1 1 calc R . . . .
H7B H 0.518047 0.433533 0.826716 0.017 Uiso 1 1 calc R . . . .
C6 C 0.3677(2) 0.41226(13) 0.66909(17) 0.0139(4) Uani 1 1 d . . . . .
H6A H 0.346745 0.347970 0.699297 0.017 Uiso 1 1 calc R . . . .
H6B H 0.445347 0.407570 0.603685 0.017 Uiso 1 1 calc R . . . .
C5 C 0.2177(2) 0.45322(13) 0.60896(17) 0.0136(3) Uani 1 1 d . . . . .
H5A H 0.172001 0.408532 0.545669 0.016 Uiso 1 1 calc R . . . .
H5B H 0.141870 0.462502 0.674993 0.016 Uiso 1 1 calc R . . . .
C11 C 0.6927(2) 0.77318(13) 0.56753(17) 0.0150(4) Uani 1 1 d . . . . .
H11 H 0.654423 0.817492 0.506423 0.018 Uiso 1 1 calc R . . . .
C10 C 0.8544(2) 0.69688(13) 0.69899(18) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.945168 0.677237 0.746742 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.0118(15) . ?
Cu1 N3 2.0414(15) . ?
Cu1 N1 2.1121(15) 4_576 ?
Cu1 N2 1.9780(15) . ?
Cu1 N6 2.0967(15) . ?
Si1 F1 1.6865(10) . ?
Si1 F1 1.6865(10) 3_776 ?
Si1 F2 1.7017(11) 3_776 ?
Si1 F2 1.7017(11) . ?
Si1 F3 1.6829(10) 3_776 ?
Si1 F3 1.6829(10) . ?
N4 C8 1.279(2) . ?
N4 C7 1.467(2) . ?
N3 C4 1.287(2) . ?
N3 C5 1.464(2) . ?
N1 C1 1.351(2) . ?
N1 C2 1.368(2) . ?
N2 C3 1.384(2) . ?
N2 C1 1.330(2) . ?
N6 C9 1.388(2) . ?
N6 C11 1.315(2) . ?
N5 H5 0.8800 . ?
N5 C11 1.347(2) . ?
N5 C10 1.370(3) . ?
C3 C4 1.437(2) . ?
C3 C2 1.380(3) . ?
C9 C8 1.448(3) . ?
C9 C10 1.372(3) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.525(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.526(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 H11 0.9500 . ?
C10 H10 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
N4 Cu1 N3 90.65(6) . . ?
N4 Cu1 N1 95.07(6) . 4_576 ?
N4 Cu1 N6 80.16(6) . . ?
N3 Cu1 N1 114.69(6) . 4_576 ?
N3 Cu1 N6 143.72(6) . . ?
N2 Cu1 N4 160.33(6) . . ?
N2 Cu1 N3 81.68(6) . . ?
N2 Cu1 N1 104.59(6) . 4_576 ?
N2 Cu1 N6 95.33(6) . . ?
N6 Cu1 N1 101.11(6) . 4_576 ?
F1 Si1 F1 180.00(7) . 3_776 ?
F1 Si1 F2 90.21(5) . . ?
F1 Si1 F2 89.79(5) . 3_776 ?
F1 Si1 F2 89.79(5) 3_776 . ?
F1 Si1 F2 90.21(5) 3_776 3_776 ?
F2 Si1 F2 180.0 . 3_776 ?
F3 Si1 F1 90.04(5) . 3_776 ?
F3 Si1 F1 90.03(5) 3_776 . ?
F3 Si1 F1 89.96(5) 3_776 3_776 ?
F3 Si1 F1 89.96(5) . . ?
F3 Si1 F2 89.76(6) 3_776 . ?
F3 Si1 F2 89.76(6) . 3_776 ?
F3 Si1 F2 90.24(6) . . ?
F3 Si1 F2 90.24(6) 3_776 3_776 ?
F3 Si1 F3 180.0 3_776 . ?
C8 N4 Cu1 116.66(12) . . ?
C8 N4 C7 119.63(15) . . ?
C7 N4 Cu1 123.62(12) . . ?
C4 N3 Cu1 112.73(12) . . ?
C4 N3 C5 121.01(15) . . ?
C5 N3 Cu1 126.13(12) . . ?
C1 N1 Cu1 124.03(12) . 4_575 ?
C1 N1 C2 104.97(15) . . ?
C2 N1 Cu1 127.00(12) . 4_575 ?
C3 N2 Cu1 110.93(12) . . ?
C1 N2 Cu1 139.53(13) . . ?
C1 N2 C3 104.77(14) . . ?
C9 N6 Cu1 109.61(12) . . ?
C11 N6 Cu1 145.02(13) . . ?
C11 N6 C9 105.36(15) . . ?
C11 N5 H5 125.9 . . ?
C11 N5 C10 108.26(16) . . ?
C10 N5 H5 125.9 . . ?
N2 C3 C4 115.94(16) . . ?
C2 C3 N2 108.31(15) . . ?
C2 C3 C4 135.37(17) . . ?
N6 C9 C8 116.61(16) . . ?
C10 C9 N6 109.82(16) . . ?
C10 C9 C8 133.28(18) . . ?
N3 C4 C3 116.78(16) . . ?
N3 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C1 H1 123.2 . . ?
N2 C1 N1 113.65(16) . . ?
N2 C1 H1 123.2 . . ?
N4 C8 C9 116.65(16) . . ?
N4 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
N1 C2 C3 108.29(16) . . ?
N1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N4 C7 C6 110.20(14) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C7 C6 C5 113.42(15) . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
N3 C5 C6 110.97(14) . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N6 C11 N5 111.42(17) . . ?
N6 C11 H11 124.3 . . ?
N5 C11 H11 124.3 . . ?
N5 C10 C9 105.14(17) . . ?
N5 C10 H10 127.4 . . ?
C9 C10 H10 127.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_cage4
_audit_block_doi                 10.5517/ccdc.csd.cc20ncfh
_database_code_depnum_ccdc_archive 'CCDC 1866616'
loop_
_audit_author_name
_audit_author_address
'xuezhi wang' 'Shantou University'
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H96 Cl Cu10 N48'
_chemical_formula_sum            'C88 H96 Cl Cu10 N48'
_chemical_formula_weight         2496.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHCuClO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   19.3296(3)
_cell_length_b                   19.3296(3)
_cell_length_c                   14.3057(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5345.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      57.8460
_cell_measurement_theta_min      3.2060
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2534
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16694
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.583
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  45.00   0.50   28.00    --    0.00  77.00-124.00   82
  2  ω    100.00 192.00   0.50   10.00    --  102.90  45.00  51.00  184
  3  ω     35.00  64.00   0.50   10.00    --  102.90 -77.00 110.00   58
  4  ω      3.00  39.00   0.50   28.00    --    0.00  82.00  90.00   72
  5  ω    -34.00  -5.00   0.50   28.00    --    0.00  82.00  90.00   58
  6  ω    103.00 129.00   0.50   10.00    --  102.90 -57.00 120.00   52
  7  ω     17.00  91.00   0.50   10.00    --  102.90 -57.00 120.00  148
  8  ω     81.00 182.00   0.50   10.00    --  102.90  38.00  90.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0163551000
_diffrn_orient_matrix_UB_12      0.0664054000
_diffrn_orient_matrix_UB_13      0.0552888000
_diffrn_orient_matrix_UB_21      0.0771811000
_diffrn_orient_matrix_UB_22      -0.0077184000
_diffrn_orient_matrix_UB_23      -0.0247618000
_diffrn_orient_matrix_UB_31      -0.0112595000
_diffrn_orient_matrix_UB_32      0.0433746000
_diffrn_orient_matrix_UB_33      -0.0890559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2990
_reflns_number_total             5431
_reflns_odcompleteness_completeness 99.62
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.026
_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)+(0.0996P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1922
_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:
 C16(H16a,H16b), C5(H5a,H5b), C7(H7a,H7b), C6(H6a,H6b), C18(H18a,H18b),
 C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C11(H11), C13(H13), C2(H2), C10(H10), C12(H12), C15(H15),
 C1(H1), C8(H8), C19(H19), C21(H21)
;
_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
Cu3 Cu 0.60376(5) 0.47039(4) 0.60814(7) 0.0367(3) Uani 1 1 d . . . . .
Cu4 Cu 0.45057(4) 0.65854(5) 0.89633(7) 0.0353(2) Uani 1 1 d . . . . .
Cu1 Cu 0.750000 0.750000 0.55767(14) 0.0385(5) Uani 1 4 d S T P . .
Cu2 Cu 0.750000 0.750000 0.93974(15) 0.0408(5) Uani 1 4 d S T P . .
Cl05 Cl 0.750000 0.750000 0.7474(2) 0.0399(7) Uani 1 4 d S T P . .
N9 N 0.3465(3) 0.6507(3) 0.8899(4) 0.0375(12) Uani 1 1 d . . . . .
N11 N 0.5475(3) 0.6812(3) 0.9287(4) 0.0378(12) Uani 1 1 d . . . . .
N8 N 0.4336(3) 0.7321(3) 0.8026(4) 0.0339(12) Uani 1 1 d . . . . .
N7 N 0.4220(3) 0.8151(3) 0.6930(4) 0.0364(12) Uani 1 1 d . . . . .
N1 N 0.7106(3) 0.6556(3) 0.5433(4) 0.0396(13) Uani 1 1 d . . . . .
N3 N 0.6380(3) 0.4415(3) 0.4808(4) 0.0389(13) Uani 1 1 d . . . . .
N2 N 0.6539(3) 0.5580(3) 0.5750(4) 0.0361(12) Uani 1 1 d . . . . .
N5 N 0.5447(3) 0.5116(2) 0.7080(4) 0.0358(12) Uani 1 1 d . . . . .
N6 N 0.4763(3) 0.5729(3) 0.8045(4) 0.0374(13) Uani 1 1 d . . . . .
N4 N 0.5226(3) 0.4062(3) 0.5956(4) 0.0424(13) Uani 1 1 d . . . . .
N10 N 0.4545(3) 0.6079(3) 1.0192(4) 0.0411(13) Uani 1 1 d . . . . .
N12 N 0.6599(3) 0.7017(3) 0.9530(4) 0.0419(13) Uani 1 1 d . . . . .
C14 C 0.3649(3) 0.7347(3) 0.7768(4) 0.0355(14) Uani 1 1 d . . . . .
C22 C 0.6038(3) 0.7137(3) 0.8981(5) 0.0346(14) Uani 1 1 d . . . . .
H22 H 0.604669 0.741525 0.845142 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6716(3) 0.4890(3) 0.4382(5) 0.0426(16) Uani 1 1 d . . . . .
H4 H 0.688650 0.482190 0.378134 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5389(3) 0.5642(3) 0.7664(4) 0.0375(15) Uani 1 1 d . . . . .
H11 H 0.575920 0.593273 0.780082 0.045 Uiso 1 1 calc R . . . .
C13 C 0.3584(3) 0.7860(3) 0.7097(5) 0.0399(16) Uani 1 1 d . . . . .
H13 H 0.317305 0.798829 0.680607 0.048 Uiso 1 1 calc R . . . .
C2 C 0.6717(3) 0.6207(3) 0.6046(5) 0.0395(15) Uani 1 1 d . . . . .
H2 H 0.658416 0.638550 0.662232 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4789(3) 0.4832(3) 0.7079(4) 0.0353(15) Uani 1 1 d . . . . .
C3 C 0.6822(3) 0.5531(3) 0.4866(5) 0.0380(15) Uani 1 1 d . . . . .
C10 C 0.4382(3) 0.5202(3) 0.7666(4) 0.0389(15) Uani 1 1 d . . . . .
H10 H 0.391835 0.511325 0.779144 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4652(3) 0.7806(3) 0.7513(4) 0.0351(14) Uani 1 1 d . . . . .
H12 H 0.512365 0.789777 0.755199 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3203(3) 0.6886(3) 0.8248(5) 0.0420(16) Uani 1 1 d . . . . .
H15 H 0.273614 0.685735 0.809790 0.050 Uiso 1 1 calc R . . . .
C16 C 0.3036(3) 0.6040(4) 0.9457(5) 0.0480(18) Uani 1 1 d . . . . .
H16A H 0.269719 0.582394 0.905012 0.058 Uiso 1 1 calc R . . . .
H16B H 0.278570 0.630968 0.991816 0.058 Uiso 1 1 calc R . . . .
C1 C 0.7164(3) 0.6133(3) 0.4670(5) 0.0422(16) Uani 1 1 d . . . . .
H1 H 0.739443 0.623702 0.411761 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4708(4) 0.4241(4) 0.6480(5) 0.0477(17) Uani 1 1 d . . . . .
H8 H 0.429480 0.399423 0.646778 0.057 Uiso 1 1 calc R . . . .
C20 C 0.5684(3) 0.6464(3) 1.0081(5) 0.0438(17) Uani 1 1 d . . . . .
C5 C 0.6231(4) 0.3750(3) 0.4362(5) 0.0459(17) Uani 1 1 d . . . . .
H5A H 0.648093 0.338703 0.468705 0.055 Uiso 1 1 calc R . . . .
H5B H 0.639444 0.376084 0.372107 0.055 Uiso 1 1 calc R . . . .
C7 C 0.5184(4) 0.3460(4) 0.5354(5) 0.0532(19) Uani 1 1 d . . . . .
H7A H 0.470345 0.331904 0.530400 0.064 Uiso 1 1 calc R . . . .
H7B H 0.543747 0.308301 0.564085 0.064 Uiso 1 1 calc R . . . .
C6 C 0.5471(4) 0.3583(3) 0.4369(5) 0.0487(18) Uani 1 1 d . . . . .
H6A H 0.539211 0.317249 0.399352 0.058 Uiso 1 1 calc R . . . .
H6B H 0.521947 0.396195 0.408153 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5152(3) 0.6078(4) 1.0561(5) 0.0500(19) Uani 1 1 d . . . . .
H19 H 0.524447 0.583857 1.111156 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6374(3) 0.6587(4) 1.0208(5) 0.0497(18) Uani 1 1 d . . . . .
H21 H 0.664414 0.640347 1.068549 0.060 Uiso 1 1 calc R . . . .
C18 C 0.3974(4) 0.5711(4) 1.0643(6) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.375895 0.601266 1.110104 0.066 Uiso 1 1 calc R . . . .
H18B H 0.415515 0.531102 1.097122 0.066 Uiso 1 1 calc R . . . .
C17 C 0.3440(4) 0.5480(4) 0.9954(6) 0.065(2) Uani 1 1 d . . . . .
H17A H 0.311375 0.518373 1.027767 0.078 Uiso 1 1 calc R . . . .
H17B H 0.366883 0.519902 0.948410 0.078 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 N7 2.193(5) 3_655 ?
Cu3 N3 2.018(5) . ?
Cu3 N2 2.007(5) . ?
Cu3 N5 1.995(5) . ?
Cu3 N4 2.009(5) . ?
Cu4 N9 2.019(5) . ?
Cu4 N11 1.979(5) . ?
Cu4 N8 1.981(5) . ?
Cu4 N6 2.172(5) . ?
Cu4 N10 2.014(5) . ?
Cu1 Cl05 2.715(4) . ?
Cu1 N1 1.988(5) 2_665 ?
Cu1 N1 1.988(5) . ?
Cu1 N1 1.988(5) 3_655 ?
Cu1 N1 1.988(5) 4_565 ?
Cu2 Cl05 2.751(4) . ?
Cu2 N12 1.985(5) 4_565 ?
Cu2 N12 1.985(5) . ?
Cu2 N12 1.985(5) 2_665 ?
Cu2 N12 1.985(5) 3_655 ?
N9 C15 1.288(8) . ?
N9 C16 1.463(7) . ?
N11 C22 1.331(7) . ?
N11 C20 1.381(8) . ?
N8 C14 1.379(7) . ?
N8 C12 1.340(7) . ?
N7 C13 1.373(8) . ?
N7 C12 1.355(7) . ?
N1 C2 1.338(8) . ?
N1 C1 1.367(8) . ?
N3 C4 1.279(8) . ?
N3 C5 1.463(7) . ?
N2 C2 1.329(7) . ?
N2 C3 1.382(8) . ?
N5 C11 1.320(7) . ?
N5 C9 1.385(7) . ?
N6 C11 1.338(7) . ?
N6 C10 1.368(8) . ?
N4 C8 1.298(8) . ?
N4 C7 1.450(8) . ?
N10 C19 1.288(8) . ?
N10 C18 1.462(8) . ?
N12 C22 1.358(8) . ?
N12 C21 1.351(8) . ?
C14 C13 1.386(9) . ?
C14 C15 1.417(8) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.433(8) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C9 C10 1.356(8) . ?
C9 C8 1.436(9) . ?
C3 C1 1.368(8) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(9) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C20 C19 1.444(9) . ?
C20 C21 1.366(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.505(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.533(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.496(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 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
N3 Cu3 N7 98.5(2) . 3_655 ?
N2 Cu3 N7 98.3(2) . 3_655 ?
N2 Cu3 N3 82.1(2) . . ?
N2 Cu3 N4 151.3(2) . . ?
N5 Cu3 N7 100.6(2) . 3_655 ?
N5 Cu3 N3 160.9(2) . . ?
N5 Cu3 N2 96.2(2) . . ?
N5 Cu3 N4 82.2(2) . . ?
N4 Cu3 N7 110.2(2) . 3_655 ?
N4 Cu3 N3 90.3(2) . . ?
N9 Cu4 N6 98.3(2) . . ?
N11 Cu4 N9 166.0(2) . . ?
N11 Cu4 N8 99.0(2) . . ?
N11 Cu4 N6 95.3(2) . . ?
N11 Cu4 N10 82.4(2) . . ?
N8 Cu4 N9 81.8(2) . . ?
N8 Cu4 N6 100.1(2) . . ?
N8 Cu4 N10 161.0(2) . . ?
N10 Cu4 N9 92.3(2) . . ?
N10 Cu4 N6 98.6(2) . . ?
N1 Cu1 Cl05 95.94(17) . . ?
N1 Cu1 Cl05 95.94(17) 2_665 . ?
N1 Cu1 Cl05 95.94(17) 3_655 . ?
N1 Cu1 Cl05 95.94(17) 4_565 . ?
N1 Cu1 N1 168.1(3) 4_565 3_655 ?
N1 Cu1 N1 89.39(4) . 4_565 ?
N1 Cu1 N1 89.39(4) 2_665 3_655 ?
N1 Cu1 N1 168.1(3) . 2_665 ?
N1 Cu1 N1 89.39(4) 2_665 4_565 ?
N1 Cu1 N1 89.39(4) . 3_655 ?
N12 Cu2 Cl05 95.49(17) 2_665 . ?
N12 Cu2 Cl05 95.49(17) 4_565 . ?
N12 Cu2 Cl05 95.49(17) . . ?
N12 Cu2 Cl05 95.49(17) 3_655 . ?
N12 Cu2 N12 89.48(3) . 3_655 ?
N12 Cu2 N12 169.0(3) 4_565 3_655 ?
N12 Cu2 N12 89.48(3) . 4_565 ?
N12 Cu2 N12 89.48(3) 2_665 4_565 ?
N12 Cu2 N12 89.48(3) 2_665 3_655 ?
N12 Cu2 N12 169.0(3) 2_665 . ?
Cu1 Cl05 Cu2 180.0 . . ?
C15 N9 Cu4 112.5(4) . . ?
C15 N9 C16 121.4(5) . . ?
C16 N9 Cu4 125.9(4) . . ?
C22 N11 Cu4 143.3(5) . . ?
C22 N11 C20 105.1(5) . . ?
C20 N11 Cu4 111.2(4) . . ?
C14 N8 Cu4 111.6(4) . . ?
C12 N8 Cu4 142.9(4) . . ?
C12 N8 C14 105.4(5) . . ?
C13 N7 Cu3 140.4(4) . 4_565 ?
C12 N7 Cu3 115.4(4) . 4_565 ?
C12 N7 C13 104.1(5) . . ?
C2 N1 Cu1 127.6(4) . . ?
C2 N1 C1 105.5(5) . . ?
C1 N1 Cu1 126.8(5) . . ?
C4 N3 Cu3 113.4(4) . . ?
C4 N3 C5 121.6(6) . . ?
C5 N3 Cu3 124.9(4) . . ?
C2 N2 Cu3 145.0(5) . . ?
C2 N2 C3 104.6(5) . . ?
C3 N2 Cu3 110.4(4) . . ?
C11 N5 Cu3 144.0(5) . . ?
C11 N5 C9 103.2(5) . . ?
C9 N5 Cu3 111.5(4) . . ?
C11 N6 Cu4 123.3(4) . . ?
C11 N6 C10 103.5(5) . . ?
C10 N6 Cu4 133.1(4) . . ?
C8 N4 Cu3 112.7(4) . . ?
C8 N4 C7 121.0(6) . . ?
C7 N4 Cu3 126.3(5) . . ?
C19 N10 Cu4 113.2(5) . . ?
C19 N10 C18 120.4(6) . . ?
C18 N10 Cu4 126.4(4) . . ?
C22 N12 Cu2 124.4(4) . . ?
C21 N12 Cu2 129.9(5) . . ?
C21 N12 C22 105.2(5) . . ?
N8 C14 C13 107.4(5) . . ?
N8 C14 C15 115.6(6) . . ?
C13 C14 C15 137.0(6) . . ?
N11 C22 N12 112.5(6) . . ?
N11 C22 H22 123.7 . . ?
N12 C22 H22 123.7 . . ?
N3 C4 H4 121.2 . . ?
N3 C4 C3 117.6(6) . . ?
C3 C4 H4 121.2 . . ?
N5 C11 N6 115.5(6) . . ?
N5 C11 H11 122.2 . . ?
N6 C11 H11 122.2 . . ?
N7 C13 C14 109.4(6) . . ?
N7 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
N1 C2 H2 123.3 . . ?
N2 C2 N1 113.4(6) . . ?
N2 C2 H2 123.3 . . ?
N5 C9 C8 114.7(6) . . ?
C10 C9 N5 108.8(6) . . ?
C10 C9 C8 136.5(6) . . ?
N2 C3 C4 116.4(6) . . ?
C1 C3 N2 108.6(6) . . ?
C1 C3 C4 134.9(7) . . ?
N6 C10 H10 125.5 . . ?
C9 C10 N6 109.0(6) . . ?
C9 C10 H10 125.5 . . ?
N8 C12 N7 113.6(5) . . ?
N8 C12 H12 123.2 . . ?
N7 C12 H12 123.2 . . ?
N9 C15 C14 118.0(6) . . ?
N9 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N9 C16 H16A 108.8 . . ?
N9 C16 H16B 108.8 . . ?
N9 C16 C17 113.9(5) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
N1 C1 C3 107.9(6) . . ?
N1 C1 H1 126.1 . . ?
C3 C1 H1 126.1 . . ?
N4 C8 C9 118.2(6) . . ?
N4 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N11 C20 C19 115.8(6) . . ?
C21 C20 N11 108.1(6) . . ?
C21 C20 C19 136.1(7) . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 C6 112.2(6) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N4 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
N4 C7 C6 113.7(6) . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C5 C6 C7 113.1(6) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N10 C19 C20 116.9(6) . . ?
N10 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
N12 C21 C20 109.1(6) . . ?
N12 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
N10 C18 H18A 109.2 . . ?
N10 C18 H18B 109.2 . . ?
N10 C18 C17 112.0(6) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C16 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
C18 C17 C16 116.9(7) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.750 0.232 314 136 ' '
2 0.250 0.750 0.500 18 3 ' '
3 0.750 0.250 0.500 18 3 ' '
4 0.250 0.250 0.768 313 136 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.927
