# 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. 
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data_p21_c
_database_code_depnum_ccdc_archive 'CCDC 1947048'
loop_
_audit_author_name
_audit_author_address
'Preeyanuch Sangtrirutnugul'
;Mahidol University
Thailand
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C76 H67 Cl Cu3 N18 O4, Cl3 Cu'
_chemical_formula_sum            'C76 H67 Cl4 Cu4 N18 O4'
_chemical_formula_weight         1692.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.3627(7)
_cell_length_b                   25.6099(13)
_cell_length_c                   19.3806(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.155(2)
_cell_angle_gamma                90
_cell_volume                     7565.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             3460
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            139395
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      115.37
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11472
_reflns_number_total             13475
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.562
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         13475
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.032
_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)+(0.0854P)²+30.3265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1637
_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
2. Rigid body (RIGU) restrains
 C55, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39, C40, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: Cl4A(0.3) Cl1A(0.8) Cl2A(0.8) Cl3A(0.5) Cl5A(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C63(H63A,H63B), C29(H29A,H29B), C54(H54A,H54B), C13(H13A,H13B),
 C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C21(H21), C53(H53), C25(H25), C28(H28), C23(H23), C22(H22),
 C24(H24), C10(H10), C37(H37), C49(H49), C69(H69), C56(H56), C46(H46), C50(H50),
  C31(H31), C74(H74), C9(H9), C35(H35), C18(H18), C57(H57), C65(H65), C16(H16),
 C33(H33), C66(H66), C34(H34), C32(H32), C47(H47), C8(H8), C48(H48), C7(H7),
 C40(H40), C44(H44), C41(H41), C42(H42), C43(H43), C62(H62), C71(H71), C68(H68),
  C73(H73), C72(H72), C75(H75), C15(H15), C19(H19), C6(H6), C67(H67), C17(H17),
 C58(H58), C60(H60), C59(H59)
4.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.23143(3) 0.34316(2) 0.65523(3) 0.02047(13) Uani 1 1 d . . . . .
Cl4A Cl 0.1827(5) 0.70967(15) 0.7276(3) 0.0700(19) Uani 0.3 1 d . . P . .
C76 C -0.0276(6) 0.4390(4) 0.5866(5) 0.091(3) Uani 1 1 d . . . . .
H76A H -0.0536 0.4718 0.5679 0.136 Uiso 1 1 calc GR . . . .
H76B H -0.0660 0.4232 0.6175 0.136 Uiso 1 1 calc GR . . . .
H76C H -0.0209 0.4151 0.5482 0.136 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.32306(3) 0.44892(2) 0.67718(3) 0.02113(13) Uani 1 1 d . . . . .
Cu3 Cu 0.10838(3) 0.43472(2) 0.73358(3) 0.02442(14) Uani 1 1 d . . . . .
Cu4 Cu 0.26804(4) 0.74555(3) 0.82593(4) 0.04133(18) Uani 1 1 d . . . . .
Cl1 Cl 0.22497(7) 0.41658(4) 0.57282(6) 0.0310(2) Uani 1 1 d . . . . .
Cl1A Cl 0.23870(8) 0.82232(5) 0.87088(7) 0.0259(3) Uani 0.8 1 d . . P . .
Cl2A Cl 0.36125(8) 0.68573(5) 0.87615(7) 0.0256(3) Uani 0.8 1 d . . P . .
O1 O 0.33162(17) 0.37539(10) 0.71060(14) 0.0191(6) Uani 1 1 d . . . . .
O3 O 0.14870(17) 0.36396(11) 0.72257(15) 0.0210(6) Uani 1 1 d . . . . .
O2 O 0.22531(18) 0.46557(11) 0.73019(15) 0.0227(6) Uani 1 1 d . . . . .
N1 N 0.3188(2) 0.29101(14) 0.63699(19) 0.0246(8) Uani 1 1 d . . . . .
N16 N 0.1260(2) 0.30734(14) 0.61057(19) 0.0264(8) Uani 1 1 d . . . . .
N4 N 0.4336(2) 0.42962(14) 0.64293(19) 0.0245(8) Uani 1 1 d . . . . .
N6 N 0.5534(2) 0.42124(15) 0.60173(19) 0.0262(8) Uani 1 1 d . . . . .
N3 N 0.3930(2) 0.22404(14) 0.6200(2) 0.0260(8) Uani 1 1 d . . . . .
N13 N 0.0031(2) 0.39931(15) 0.7578(2) 0.0315(9) Uani 1 1 d . . . . .
N7 N 0.3429(3) 0.52436(14) 0.6860(2) 0.0312(9) Uani 1 1 d . . . . .
N2 N 0.3144(2) 0.24571(14) 0.6037(2) 0.0285(8) Uani 1 1 d . . . . .
N5 N 0.4848(2) 0.45302(15) 0.6023(2) 0.0295(8) Uani 1 1 d . . . . .
N17 N 0.0981(2) 0.29574(15) 0.5455(2) 0.0316(9) Uani 1 1 d . . . . .
N18 N 0.0126(3) 0.28679(15) 0.5447(2) 0.0330(9) Uani 1 1 d . . . . .
N10 N 0.0827(2) 0.50460(15) 0.7646(2) 0.0363(10) Uani 1 1 d . . . . .
N14 N -0.0714(3) 0.41487(17) 0.7785(2) 0.0406(10) Uani 1 1 d . . . . .
N15 N -0.1169(2) 0.37120(18) 0.7839(2) 0.0385(10) Uani 1 1 d . . . . .
C20 C 0.4576(3) 0.34505(17) 0.7856(2) 0.0231(9) Uani 1 1 d . . . . .
C12 C 0.5472(3) 0.37836(17) 0.6407(2) 0.0252(9) Uani 1 1 d . . . . .
H12 H 0.5880 0.3505 0.6485 0.030 Uiso 1 1 calc R . . . .
N8 N 0.4001(3) 0.55781(16) 0.6642(2) 0.0407(10) Uani 1 1 d . . . . .
C3 C 0.4475(3) 0.25408(16) 0.6632(2) 0.0246(9) Uani 1 1 d . . . . .
H3 H 0.5062 0.2466 0.6821 0.030 Uiso 1 1 calc R . . . .
O4 O 0.0514(3) 0.44866(17) 0.6224(2) 0.0502(10) Uani 1 1 d . . . . .
C11 C 0.4688(3) 0.38385(16) 0.6668(2) 0.0212(8) Uani 1 1 d . . . . .
C1 C 0.4151(2) 0.35030(15) 0.7103(2) 0.0195(8) Uani 1 1 d . . . . .
C26 C 0.2411(3) 0.51128(15) 0.7714(2) 0.0230(9) Uani 1 1 d . . . . .
C2 C 0.3993(2) 0.29804(16) 0.6736(2) 0.0203(8) Uani 1 1 d . . . . .
N12 N 0.0351(3) 0.57836(19) 0.7879(3) 0.0577(15) Uani 1 1 d . . . . .
C21 C 0.4259(4) 0.30715(19) 0.8272(3) 0.0367(11) Uani 1 1 d . . . . .
H21 H 0.3808 0.2841 0.8081 0.044 Uiso 1 1 calc R . . . .
C53 C -0.0732(3) 0.3281(2) 0.7685(3) 0.0344(11) Uani 1 1 d . . . . .
H53 H -0.0921 0.2928 0.7694 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4045(3) 0.12771(19) 0.6359(3) 0.0391(12) Uani 1 1 d . . . . .
C4 C 0.4099(3) 0.17350(18) 0.5883(3) 0.0345(11) Uani 1 1 d . . . . .
H4A H 0.4691 0.1743 0.5732 0.041 Uiso 1 1 calc R . . . .
H4B H 0.3669 0.1685 0.5464 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4592(4) 0.66133(19) 0.6217(3) 0.0409(13) Uani 1 1 d . . . . .
C25 C 0.5223(3) 0.3780(2) 0.8139(3) 0.0386(12) Uani 1 1 d . . . . .
H25 H 0.5434 0.4046 0.7862 0.046 Uiso 1 1 calc R . . . .
C64 C -0.0758(3) 0.3326(2) 0.4493(3) 0.0389(12) Uani 1 1 d . . . . .
C28 C 0.3282(4) 0.59678(19) 0.7432(3) 0.0385(12) Uani 1 1 d . . . . .
H28 H 0.3095 0.6228 0.7731 0.046 Uiso 1 1 calc R . . . .
C23 C 0.5258(4) 0.3348(3) 0.9240(3) 0.0482(15) Uani 1 1 d . . . . .
H23 H 0.5499 0.3310 0.9713 0.058 Uiso 1 1 calc R . . . .
C22 C 0.4601(4) 0.3030(2) 0.8964(3) 0.0457(13) Uani 1 1 d . . . . .
H22 H 0.4372 0.2775 0.9249 0.055 Uiso 1 1 calc R . . . .
C63 C -0.0416(4) 0.2802(2) 0.4764(3) 0.0466(14) Uani 1 1 d . . . . .
H63A H -0.0915 0.2566 0.4814 0.056 Uiso 1 1 calc R . . . .
H63B H -0.0059 0.2642 0.4429 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5574(4) 0.3726(3) 0.8836(3) 0.0524(16) Uani 1 1 d . . . . .
H24 H 0.6032 0.3951 0.9029 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4704(4) 0.0896(2) 0.6393(3) 0.0458(13) Uani 1 1 d . . . . .
H10 H 0.5188 0.0941 0.6139 0.055 Uiso 1 1 calc R . . . .
C37 C 0.1232(3) 0.5841(2) 0.7927(3) 0.0486(14) Uani 1 1 d . . . . .
H37 H 0.1566 0.6148 0.8042 0.058 Uiso 1 1 calc R . . . .
C49 C 0.3497(5) 0.4359(3) 0.9283(3) 0.0581(17) Uani 1 1 d . . . . .
H49 H 0.3652 0.4008 0.9403 0.070 Uiso 1 1 calc R . . . .
C29 C 0.4505(4) 0.6458(2) 0.6949(3) 0.0486(14) Uani 1 1 d . . . . .
H29A H 0.5091 0.6364 0.7188 0.058 Uiso 1 1 calc R . . . .
H29B H 0.4289 0.6762 0.7195 0.058 Uiso 1 1 calc R . . . .
C69 C -0.1602(4) 0.3475(3) 0.4567(3) 0.0513(15) Uani 1 1 d . . . . .
H69 H -0.1976 0.3241 0.4771 0.062 Uiso 1 1 calc R . . . .
C54 C -0.2035(3) 0.3742(3) 0.8092(4) 0.0549(16) Uani 1 1 d . . . . .
H54A H -0.2421 0.3464 0.7869 0.066 Uiso 1 1 calc R . . . .
H54B H -0.2310 0.4083 0.7961 0.066 Uiso 1 1 calc R . . . .
C56 C -0.2272(4) 0.3249(3) 0.9162(4) 0.0575(16) Uani 1 1 d . U . . .
H56 H -0.2541 0.2981 0.8870 0.069 Uiso 1 1 calc R . . . .
C46 C 0.3049(5) 0.5368(2) 0.8926(3) 0.0562(16) Uani 1 1 d . . . . .
H46 H 0.2891 0.5719 0.8810 0.067 Uiso 1 1 calc R . . . .
C55 C -0.1945(4) 0.3679(3) 0.8868(4) 0.0567(16) Uani 1 1 d . U . . .
C50 C 0.3084(3) 0.4472(2) 0.8629(3) 0.0370(11) Uani 1 1 d . . . . .
H50 H 0.2946 0.4198 0.8303 0.044 Uiso 1 1 calc R . . . .
C13 C 0.6226(3) 0.4341(2) 0.5576(3) 0.0330(10) Uani 1 1 d . . . . .
H13A H 0.5947 0.4467 0.5119 0.040 Uiso 1 1 calc R . . . .
H13B H 0.6561 0.4021 0.5498 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6850(3) 0.47521(18) 0.5898(3) 0.0300(10) Uani 1 1 d . . . . .
C31 C 0.3972(5) 0.6915(3) 0.5854(4) 0.0648(19) Uani 1 1 d . . . . .
H31 H 0.3474 0.7012 0.6071 0.078 Uiso 1 1 calc R . . . .
C74 C 0.2061(5) 0.1999(3) 0.7966(4) 0.073(2) Uani 1 1 d . . . . .
H74 H 0.2305 0.1690 0.7801 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4649(4) 0.0458(2) 0.6792(4) 0.0577(17) Uani 1 1 d . . . . .
H9 H 0.5084 0.0193 0.6799 0.069 Uiso 1 1 calc R . . . .
C35 C 0.5332(5) 0.6474(3) 0.5923(4) 0.0644(18) Uani 1 1 d . . . . .
H35 H 0.5776 0.6261 0.6165 0.077 Uiso 1 1 calc R . . . .
C18 C 0.7391(6) 0.5620(3) 0.5900(3) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.7348 0.5965 0.5718 0.091 Uiso 1 1 calc R . . . .
C57 C -0.2220(5) 0.3195(3) 0.9877(4) 0.071(2) Uani 1 1 d . U . . .
H57 H -0.2495 0.2905 1.0066 0.086 Uiso 1 1 calc R . . . .
C65 C -0.0230(4) 0.3665(3) 0.4173(4) 0.072(2) Uani 1 1 d . . . . .
H65 H 0.0346 0.3564 0.4098 0.087 Uiso 1 1 calc R . . . .
C39 C -0.0638(5) 0.6121(3) 0.8661(5) 0.082(3) Uani 1 1 d . U . . .
C16 C 0.8061(5) 0.5019(3) 0.6718(5) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.8489 0.4938 0.7100 0.102 Uiso 1 1 calc R . . . .
C33 C 0.4724(8) 0.6965(3) 0.4924(4) 0.079(3) Uani 1 1 d . . . . .
H33 H 0.4761 0.7097 0.4471 0.095 Uiso 1 1 calc R . . . .
C38 C -0.0321(4) 0.6180(3) 0.7987(5) 0.075(2) Uani 1 1 d . . . . .
H38A H -0.0066 0.6533 0.7955 0.090 Uiso 1 1 calc R . . . .
H38B H -0.0821 0.6147 0.7615 0.090 Uiso 1 1 calc R . . . .
C66 C -0.0548(5) 0.4151(3) 0.3964(4) 0.081(3) Uani 1 1 d . . . . .
H66 H -0.0182 0.4384 0.3750 0.097 Uiso 1 1 calc R . . . .
C34 C 0.5401(7) 0.6668(4) 0.5226(5) 0.089(3) Uani 1 1 d . . . . .
H34 H 0.5895 0.6591 0.4994 0.107 Uiso 1 1 calc R . . . .
C32 C 0.4021(7) 0.7080(3) 0.5219(4) 0.084(3) Uani 1 1 d . . . . .
H32 H 0.3557 0.7278 0.4976 0.101 Uiso 1 1 calc R . . . .
C47 C 0.3464(7) 0.5249(3) 0.9585(4) 0.086(3) Uani 1 1 d . . . . .
H47 H 0.3595 0.5519 0.9918 0.104 Uiso 1 1 calc R . . . .
C8 C 0.3967(6) 0.0402(3) 0.7181(4) 0.075(2) Uani 1 1 d . . . . .
H8 H 0.3954 0.0111 0.7484 0.090 Uiso 1 1 calc R . . . .
C48 C 0.3685(6) 0.4744(4) 0.9757(4) 0.082(2) Uani 1 1 d . . . . .
H48 H 0.3969 0.4664 1.0208 0.098 Uiso 1 1 calc R . . . .
C7 C 0.3297(7) 0.0767(3) 0.7134(5) 0.097(3) Uani 1 1 d . . . . .
H7 H 0.2809 0.0717 0.7384 0.117 Uiso 1 1 calc R . . . .
C40 C -0.0668(7) 0.6552(3) 0.9079(6) 0.102(3) Uani 1 1 d . U . . .
H40 H -0.0456 0.6878 0.8936 0.122 Uiso 1 1 calc R . . . .
C44 C -0.1013(8) 0.5668(4) 0.8860(8) 0.141(5) Uani 1 1 d . U . . .
H44 H -0.1044 0.5375 0.8557 0.169 Uiso 1 1 calc R . . . .
C41 C -0.1006(9) 0.6518(4) 0.9706(7) 0.131(5) Uani 1 1 d . U . . .
H41 H -0.1020 0.6819 0.9991 0.157 Uiso 1 1 calc R . . . .
C42 C -0.1321(10) 0.6048(4) 0.9921(8) 0.165(7) Uani 1 1 d . U . . .
H42 H -0.1520 0.6014 1.0365 0.197 Uiso 1 1 calc R . . . .
C43 C -0.1341(10) 0.5626(4) 0.9472(9) 0.161(6) Uani 1 1 d . U . . .
H43 H -0.1587 0.5304 0.9596 0.193 Uiso 1 1 calc R . . . .
C61 C 0.0606(3) 0.30553(16) 0.6506(2) 0.0253(9) Uani 1 1 d . . . . .
N9 N 0.3901(3) 0.60149(16) 0.6993(2) 0.0406(10) Uani 1 1 d . . . . .
C27 C 0.2986(3) 0.54672(17) 0.7351(2) 0.0271(9) Uani 1 1 d . . . . .
C51 C 0.0846(3) 0.32323(16) 0.7249(2) 0.0243(9) Uani 1 1 d . . . . .
C45 C 0.2869(3) 0.49775(18) 0.8443(2) 0.0287(10) Uani 1 1 d . . . . .
C52 C 0.0048(3) 0.34674(17) 0.7512(2) 0.0269(9) Uani 1 1 d . . . . .
C36 C 0.1533(3) 0.53619(18) 0.7773(3) 0.0315(10) Uani 1 1 d . . . . .
C70 C 0.1260(3) 0.28103(17) 0.7741(2) 0.0271(9) Uani 1 1 d . . . . .
C62 C -0.0139(3) 0.29257(17) 0.6074(3) 0.0309(10) Uani 1 1 d . . . . .
H62 H -0.0716 0.2886 0.6193 0.037 Uiso 1 1 calc R . . . .
N11 N 0.0092(3) 0.53041(17) 0.7705(3) 0.0499(13) Uani 1 1 d . . . . .
C71 C 0.1434(5) 0.2911(3) 0.8426(3) 0.0595(17) Uani 1 1 d . . . . .
H71 H 0.1236 0.3231 0.8600 0.071 Uiso 1 1 calc R . . . .
C68 C -0.1910(4) 0.3963(3) 0.4348(3) 0.0595(17) Uani 1 1 d . . . . .
H68 H -0.2494 0.4063 0.4399 0.071 Uiso 1 1 calc R . . . .
C73 C 0.2157(5) 0.2109(3) 0.8674(4) 0.0651(19) Uani 1 1 d . . . . .
H73 H 0.2412 0.1857 0.8999 0.078 Uiso 1 1 calc R . . . .
C72 C 0.1894(5) 0.2562(3) 0.8891(4) 0.068(2) Uani 1 1 d . . . . .
H72 H 0.2018 0.2653 0.9369 0.082 Uiso 1 1 calc R . . . .
C75 C 0.1602(4) 0.2349(2) 0.7497(4) 0.0572(16) Uani 1 1 d . . . . .
H75 H 0.1523 0.2272 0.7014 0.069 Uiso 1 1 calc R . . . .
C15 C 0.7456(4) 0.4638(2) 0.6450(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.7470 0.4300 0.6653 0.080 Uiso 1 1 calc R . . . .
C19 C 0.6821(5) 0.5244(2) 0.5633(3) 0.0628(19) Uani 1 1 d . . . . .
H19 H 0.6392 0.5327 0.5252 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3340(5) 0.1209(3) 0.6718(4) 0.068(2) Uani 1 1 d . . . . .
H6 H 0.2883 0.1461 0.6684 0.082 Uiso 1 1 calc R . . . .
C67 C -0.1364(4) 0.4302(3) 0.4055(3) 0.0606(17) Uani 1 1 d . . . . .
H67 H -0.1564 0.4642 0.3919 0.073 Uiso 1 1 calc R . . . .
C17 C 0.8034(5) 0.5494(3) 0.6438(4) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.8458 0.5747 0.6609 0.082 Uiso 1 1 calc R . . . .
Cl3A Cl 0.13862(14) 0.71070(8) 0.80842(17) 0.0431(7) Uani 0.5 1 d . . P . .
H4 H 0.091(6) 0.446(3) 0.593(5) 0.09(3) Uiso 1 1 d . . . . .
Cl5A Cl 0.35334(12) 0.77405(8) 0.74528(10) 0.0342(4) Uani 0.6 1 d . . P . .
C58 C -0.1783(8) 0.3549(5) 1.0309(5) 0.118(4) Uani 1 1 d . U . . .
H58 H -0.1737 0.3502 1.0799 0.141 Uiso 1 1 calc R . . . .
C60 C -0.1502(10) 0.4038(5) 0.9311(6) 0.147(6) Uani 1 1 d . U . . .
H60 H -0.1254 0.4337 0.9119 0.177 Uiso 1 1 calc R . . . .
C59 C -0.1407(13) 0.3976(6) 1.0036(7) 0.193(8) Uani 1 1 d . U . . .
H59 H -0.1089 0.4225 1.0332 0.232 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 Cu2 3.0576(7) . ?
Cu1 Cl1 2.4611(12) . ?
Cu1 O1 1.947(3) . ?
Cu1 O3 2.004(3) . ?
Cu1 N1 1.957(4) . ?
Cu1 N16 1.966(4) . ?
Cl4A Cu4 2.361(5) . ?
Cl4A Cl3A 1.783(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 O4 1.343(9) . ?
Cu2 Cl1 2.5076(12) . ?
Cu2 O1 1.990(3) . ?
Cu2 O2 1.969(3) . ?
Cu2 N4 1.962(4) . ?
Cu2 N7 1.960(4) . ?
Cu3 O3 1.935(3) . ?
Cu3 O2 1.971(3) . ?
Cu3 N13 1.961(4) . ?
Cu3 N10 1.944(4) . ?
Cu3 O4 2.252(4) . ?
Cu4 Cl1A 2.2194(14) . ?
Cu4 Cl2A 2.2354(14) . ?
Cu4 Cl3A 2.167(2) . ?
Cu4 Cl5A 2.281(2) . ?
O1 C1 1.435(5) . ?
O3 C51 1.439(5) . ?
O2 C26 1.421(5) . ?
N1 N2 1.325(5) . ?
N1 C2 1.359(5) . ?
N16 N17 1.314(5) . ?
N16 C61 1.344(6) . ?
N4 N5 1.323(5) . ?
N4 C11 1.348(6) . ?
N6 N5 1.333(5) . ?
N6 C12 1.343(6) . ?
N6 C13 1.481(5) . ?
N3 N2 1.331(5) . ?
N3 C3 1.349(6) . ?
N3 C4 1.470(6) . ?
N13 N14 1.321(5) . ?
N13 C52 1.353(6) . ?
N7 N8 1.333(6) . ?
N7 C27 1.363(6) . ?
N17 N18 1.331(5) . ?
N18 C63 1.484(6) . ?
N18 C62 1.336(7) . ?
N10 C36 1.350(6) . ?
N10 N11 1.325(6) . ?
N14 N15 1.330(6) . ?
N15 C53 1.345(7) . ?
N15 C54 1.476(6) . ?
C20 C1 1.529(6) . ?
C20 C21 1.388(7) . ?
C20 C25 1.365(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(6) . ?
N8 N9 1.328(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.377(6) . ?
O4 H4 0.88(9) . ?
C11 C1 1.518(6) . ?
C1 C2 1.520(6) . ?
C26 C27 1.501(6) . ?
C26 C45 1.538(6) . ?
C26 C36 1.510(6) . ?
N12 C37 1.353(7) . ?
N12 C38 1.481(7) . ?
N12 N11 1.322(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.370(6) . ?
C5 C4 1.500(7) . ?
C5 C10 1.402(7) . ?
C5 C6 1.368(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C30 C29 1.495(7) . ?
C30 C31 1.354(9) . ?
C30 C35 1.380(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(7) . ?
C64 C63 1.512(8) . ?
C64 C69 1.376(8) . ?
C64 C65 1.386(9) . ?
C28 H28 0.9500 . ?
C28 N9 1.358(7) . ?
C28 C27 1.363(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.355(9) . ?
C23 C24 1.372(9) . ?
C22 H22 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.370(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.357(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(8) . ?
C49 C48 1.356(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N9 1.476(7) . ?
C69 H69 0.9500 . ?
C69 C68 1.384(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(9) . ?
C56 H56 0.9500 . ?
C56 C55 1.364(9) . ?
C56 C57 1.385(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(9) . ?
C46 C45 1.375(7) . ?
C55 C60 1.378(12) . ?
C50 H50 0.9500 . ?
C50 C45 1.373(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(7) . ?
C14 C15 1.360(8) . ?
C14 C19 1.361(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.312(11) . ?
C74 H74 0.9500 . ?
C74 C73 1.390(11) . ?
C74 C75 1.402(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.373(11) . ?
C35 H35 0.9500 . ?
C35 C34 1.455(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(9) . ?
C18 C17 1.384(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.355(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(11) . ?
C39 C38 1.457(12) . ?
C39 C40 1.374(11) . ?
C39 C44 1.372(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(9) . ?
C16 C17 1.330(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(13) . ?
C33 C32 1.317(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C67 1.345(10) . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.366(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(12) . ?
C48 H48 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.396(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(14) . ?
C44 H44 0.9500 . ?
C44 C43 1.350(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(15) . ?
C43 H43 0.9500 . ?
C61 C51 1.511(6) . ?
C61 C62 1.372(6) . ?
C51 C52 1.510(6) . ?
C51 C70 1.527(6) . ?
C70 C71 1.346(8) . ?
C70 C75 1.400(8) . ?
C62 H62 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.397(9) . ?
C68 H68 0.9500 . ?
C68 C67 1.378(9) . ?
C73 H73 0.9500 . ?
C73 C72 1.316(10) . ?
C72 H72 0.9500 . ?
C75 H75 0.9500 . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.375(17) . ?
C60 H60 0.9500 . ?
C60 C59 1.404(17) . ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu2 52.71(3) . . ?
O1 Cu1 Cu2 39.56(8) . . ?
O1 Cu1 Cl1 89.94(8) . . ?
O1 Cu1 O3 92.88(11) . . ?
O1 Cu1 N1 82.87(13) . . ?
O1 Cu1 N16 172.70(14) . . ?
O3 Cu1 Cu2 89.55(8) . . ?
O3 Cu1 Cl1 104.00(9) . . ?
N1 Cu1 Cu2 108.38(10) . . ?
N1 Cu1 Cl1 112.17(11) . . ?
N1 Cu1 O3 143.53(14) . . ?
N1 Cu1 N16 98.53(15) . . ?
N16 Cu1 Cu2 144.52(11) . . ?
N16 Cu1 Cl1 96.11(11) . . ?
N16 Cu1 O3 81.72(13) . . ?
Cl3A Cl4A Cu4 61.20(16) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
O4 C76 H76C 109.5 . . ?
Cl1 Cu2 Cu1 51.34(3) . . ?
O1 Cu2 Cu1 38.54(8) . . ?
O1 Cu2 Cl1 87.64(8) . . ?
O2 Cu2 Cu1 84.07(8) . . ?
O2 Cu2 Cl1 94.11(9) . . ?
O2 Cu2 O1 93.38(11) . . ?
N4 Cu2 Cu1 97.63(10) . . ?
N4 Cu2 Cl1 95.88(11) . . ?
N4 Cu2 O1 81.20(13) . . ?
N4 Cu2 O2 168.41(14) . . ?
N7 Cu2 Cu1 161.67(13) . . ?
N7 Cu2 Cl1 117.87(13) . . ?
N7 Cu2 O1 154.26(15) . . ?
N7 Cu2 O2 82.04(14) . . ?
N7 Cu2 N4 98.38(16) . . ?
O3 Cu3 O2 93.79(11) . . ?
O3 Cu3 N13 83.00(14) . . ?
O3 Cu3 N10 167.43(16) . . ?
O3 Cu3 O4 97.74(14) . . ?
O2 Cu3 O4 98.75(15) . . ?
N13 Cu3 O2 167.27(15) . . ?
N13 Cu3 O4 93.90(17) . . ?
N10 Cu3 O2 82.08(14) . . ?
N10 Cu3 N13 98.43(16) . . ?
N10 Cu3 O4 94.63(18) . . ?
Cl1A Cu4 Cl4A 122.84(13) . . ?
Cl1A Cu4 Cl2A 125.91(6) . . ?
Cl1A Cu4 Cl5A 98.49(7) . . ?
Cl2A Cu4 Cl4A 110.24(11) . . ?
Cl2A Cu4 Cl5A 97.24(6) . . ?
Cl3A Cu4 Cl4A 46.1(2) . . ?
Cl3A Cu4 Cl1A 101.48(7) . . ?
Cl3A Cu4 Cl2A 108.15(7) . . ?
Cl3A Cu4 Cl5A 128.21(10) . . ?
Cl5A Cu4 Cl4A 83.10(19) . . ?
Cu1 Cl1 Cu2 75.95(3) . . ?
Cu1 O1 Cu2 101.89(12) . . ?
C1 O1 Cu1 116.9(2) . . ?
C1 O1 Cu2 116.4(2) . . ?
Cu3 O3 Cu1 123.94(14) . . ?
C51 O3 Cu1 108.6(2) . . ?
C51 O3 Cu3 116.5(2) . . ?
Cu2 O2 Cu3 133.47(15) . . ?
C26 O2 Cu2 112.6(2) . . ?
C26 O2 Cu3 113.8(2) . . ?
N2 N1 Cu1 133.7(3) . . ?
N2 N1 C2 111.0(3) . . ?
C2 N1 Cu1 114.5(3) . . ?
N17 N16 Cu1 132.9(3) . . ?
N17 N16 C61 111.6(4) . . ?
C61 N16 Cu1 113.3(3) . . ?
N5 N4 Cu2 133.7(3) . . ?
N5 N4 C11 110.8(4) . . ?
C11 N4 Cu2 115.5(3) . . ?
N5 N6 C12 112.5(3) . . ?
N5 N6 C13 119.6(4) . . ?
C12 N6 C13 127.8(4) . . ?
N2 N3 C3 112.6(3) . . ?
N2 N3 C4 118.1(4) . . ?
C3 N3 C4 129.3(4) . . ?
N14 N13 Cu3 134.8(3) . . ?
N14 N13 C52 110.9(4) . . ?
C52 N13 Cu3 114.3(3) . . ?
N8 N7 Cu2 135.0(3) . . ?
N8 N7 C27 111.0(4) . . ?
C27 N7 Cu2 112.9(3) . . ?
N1 N2 N3 105.0(3) . . ?
N4 N5 N6 104.9(3) . . ?
N16 N17 N18 104.7(4) . . ?
N17 N18 C63 118.3(4) . . ?
N17 N18 C62 112.4(4) . . ?
C62 N18 C63 128.5(4) . . ?
C36 N10 Cu3 114.7(3) . . ?
N11 N10 Cu3 133.9(3) . . ?
N11 N10 C36 111.0(4) . . ?
N13 N14 N15 104.7(4) . . ?
N14 N15 C53 113.0(4) . . ?
N14 N15 C54 119.2(4) . . ?
C53 N15 C54 127.7(5) . . ?
C21 C20 C1 118.5(4) . . ?
C25 C20 C1 122.2(4) . . ?
C25 C20 C21 119.2(4) . . ?
N6 C12 H12 127.7 . . ?
N6 C12 C11 104.5(4) . . ?
C11 C12 H12 127.7 . . ?
N9 N8 N7 104.8(4) . . ?
N3 C3 H3 127.7 . . ?
N3 C3 C2 104.7(4) . . ?
C2 C3 H3 127.7 . . ?
C76 O4 Cu3 133.1(5) . . ?
C76 O4 H4 108(6) . . ?
Cu3 O4 H4 112(6) . . ?
N4 C11 C12 107.3(4) . . ?
N4 C11 C1 117.4(3) . . ?
C12 C11 C1 135.3(4) . . ?
O1 C1 C20 108.1(3) . . ?
O1 C1 C11 107.3(3) . . ?
O1 C1 C2 107.8(3) . . ?
C11 C1 C20 112.5(3) . . ?
C11 C1 C2 107.8(3) . . ?
C2 C1 C20 113.1(3) . . ?
O2 C26 C27 107.7(3) . . ?
O2 C26 C45 110.9(3) . . ?
O2 C26 C36 107.4(3) . . ?
C27 C26 C45 109.7(4) . . ?
C27 C26 C36 111.4(4) . . ?
C36 C26 C45 109.6(4) . . ?
N1 C2 C3 106.6(4) . . ?
N1 C2 C1 116.3(3) . . ?
C3 C2 C1 137.0(4) . . ?
C37 N12 C38 128.6(5) . . ?
N11 N12 C37 112.7(4) . . ?
N11 N12 C38 118.7(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
N15 C53 H53 128.0 . . ?
N15 C53 C52 104.1(4) . . ?
C52 C53 H53 128.0 . . ?
C10 C5 C4 118.6(5) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 C10 119.9(5) . . ?
N3 C4 C5 113.9(4) . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 C35 119.8(6) . . ?
C35 C30 C29 119.9(6) . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C69 C64 C63 120.0(5) . . ?
C69 C64 C65 119.0(6) . . ?
C65 C64 C63 121.0(5) . . ?
N9 C28 H28 127.4 . . ?
N9 C28 C27 105.1(4) . . ?
C27 C28 H28 127.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
N18 C63 C64 109.9(4) . . ?
N18 C63 H63A 109.7 . . ?
N18 C63 H63B 109.7 . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.1(6) . . ?
C9 C10 H10 119.9 . . ?
N12 C37 H37 127.7 . . ?
N12 C37 C36 104.6(5) . . ?
C36 C37 H37 127.7 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(6) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N9 C29 C30 113.0(4) . . ?
N9 C29 H29A 109.0 . . ?
N9 C29 H29B 109.0 . . ?
C64 C69 H69 119.7 . . ?
C64 C69 C68 120.6(6) . . ?
C68 C69 H69 119.7 . . ?
N15 C54 H54A 109.5 . . ?
N15 C54 H54B 109.5 . . ?
N15 C54 C55 110.7(5) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.3(7) . . ?
C57 C56 H56 119.4 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(6) . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 C60 117.3(8) . . ?
C60 C55 C54 121.9(7) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 C49 120.6(5) . . ?
C45 C50 H50 119.7 . . ?
N6 C13 H13A 109.1 . . ?
N6 C13 H13B 109.1 . . ?
N6 C13 C14 112.5(4) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 C19 118.9(5) . . ?
C19 C14 C13 120.1(5) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.5(9) . . ?
C32 C31 H31 118.2 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.7(6) . . ?
C75 C74 H74 120.2 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C30 C35 H35 121.5 . . ?
C30 C35 C34 116.9(8) . . ?
C34 C35 H35 121.5 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.1(6) . . ?
C17 C18 H18 120.4 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(9) . . ?
C58 C57 H57 119.5 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.4(6) . . ?
C66 C65 H65 120.3 . . ?
C40 C39 C38 119.1(8) . . ?
C44 C39 C38 122.6(8) . . ?
C44 C39 C40 117.8(9) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0(7) . . ?
C34 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
C32 C33 C34 124.2(8) . . ?
N12 C38 H38A 109.2 . . ?
N12 C38 H38B 109.2 . . ?
C39 C38 N12 111.9(7) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.5(7) . . ?
C67 C66 H66 119.3 . . ?
C35 C34 H34 121.6 . . ?
C33 C34 C35 116.8(7) . . ?
C33 C34 H34 121.6 . . ?
C31 C32 C33 118.7(9) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(7) . . ?
C48 C47 H47 119.8 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.7(7) . . ?
C6 C7 H7 120.1 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(9) . . ?
C41 C40 H40 119.6 . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 122.0(10) . . ?
C43 C44 H44 119.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(10) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 118.1(11) . . ?
C43 C42 H42 121.0 . . ?
C44 C43 C42 120.6(10) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
N16 C61 C51 115.4(4) . . ?
N16 C61 C62 106.4(4) . . ?
C62 C61 C51 137.8(4) . . ?
N8 N9 C28 112.4(4) . . ?
N8 N9 C29 120.3(4) . . ?
C28 N9 C29 126.8(4) . . ?
N7 C27 C26 116.6(4) . . ?
C28 C27 N7 106.7(4) . . ?
C28 C27 C26 136.2(4) . . ?
O3 C51 C61 105.9(3) . . ?
O3 C51 C52 108.0(3) . . ?
O3 C51 C70 107.4(3) . . ?
C61 C51 C70 114.6(4) . . ?
C52 C51 C61 109.3(4) . . ?
C52 C51 C70 111.3(4) . . ?
C46 C45 C26 119.5(4) . . ?
C50 C45 C26 121.4(4) . . ?
C50 C45 C46 119.1(5) . . ?
N13 C52 C53 107.3(4) . . ?
N13 C52 C51 117.0(4) . . ?
C53 C52 C51 135.6(4) . . ?
N10 C36 C26 116.0(4) . . ?
N10 C36 C37 107.1(4) . . ?
C37 C36 C26 136.9(4) . . ?
C71 C70 C51 119.8(4) . . ?
C71 C70 C75 117.3(5) . . ?
C75 C70 C51 122.1(5) . . ?
N18 C62 C61 104.9(4) . . ?
N18 C62 H62 127.6 . . ?
C61 C62 H62 127.6 . . ?
N12 N11 N10 104.6(4) . . ?
C70 C71 H71 118.8 . . ?
C70 C71 C72 122.4(6) . . ?
C72 C71 H71 118.8 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.5(6) . . ?
C67 C68 H68 120.2 . . ?
C74 C73 H73 120.2 . . ?
C72 C73 C74 119.6(6) . . ?
C72 C73 H73 120.2 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(7) . . ?
C73 C72 H72 119.7 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 C74 119.9(6) . . ?
C70 C75 H75 120.0 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C66 C67 C68 119.9(7) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.8 . . ?
Cl4A Cl3A Cu4 72.7(2) . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.6(10) . . ?
C59 C58 H58 120.2 . . ?
C55 C60 H60 119.0 . . ?
C55 C60 C59 121.9(10) . . ?
C59 C60 H60 119.0 . . ?
C58 C59 C60 118.6(11) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?




####################################################################### 
# 
# 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_P2(1)_c
_database_code_depnum_ccdc_archive 'CCDC 1947049'
loop_
_audit_author_name
_audit_author_address
'Preeyanuch Sangtrirutnugul'
;Mahidol University
Thailand
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H56 Cu F6 N9 O3 P'
_chemical_formula_weight         1231.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2363(3)
_cell_length_b                   28.3921(10)
_cell_length_c                   20.3755(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.010(2)
_cell_angle_gamma                90
_cell_volume                     5769.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9174
_cell_measurement_theta_min      2.5037
_cell_measurement_theta_max      25.0023

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             2548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.483
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            109013
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_full        25.101
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10267
_reflns_number_gt                8501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0845P)²+29.9918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10267
_refine_ls_number_parameters     763
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.11522(11) 0.33221(4) 0.93309(5) 0.0268(2) Uani 1 1 d D . . . .
F1 F 0.1390(5) 0.38162(13) 0.9644(2) 0.1005(11) Uani 1 1 d D . . . .
O1 O 0.1327(2) 0.37116(8) 0.67417(11) 0.0125(5) Uani 1 1 d . . . . .
Cu1 Cu 0.32367(4) 0.37657(2) 0.69757(2) 0.01005(12) Uani 1 1 d . . . . .
C1 C 0.0771(3) 0.33898(11) 0.62224(16) 0.0109(7) Uani 1 1 d . . . . .
N1 N 0.3102(3) 0.34353(10) 0.61187(13) 0.0111(6) Uani 1 1 d . . . . .
O3 O 0.3824(2) 0.31320(9) 0.78614(13) 0.0141(5) Uani 1 1 d . . . . .
H3 H 0.387(5) 0.3241(19) 0.820(3) 0.044(17) Uiso 1 1 d . . . . .
F3 F 0.0766(6) 0.35539(17) 0.86232(19) 0.1302(16) Uani 1 1 d D . . . .
C3 C -0.1655(3) 0.36286(12) 0.60410(18) 0.0157(7) Uani 1 1 d . . . . .
H3A H -0.1681 0.3464 0.6444 0.019 Uiso 1 1 calc R U . . .
N3 N 0.3217(3) 0.30827(10) 0.52263(14) 0.0137(6) Uani 1 1 d . . . . .
C5 C -0.2744(4) 0.41198(12) 0.51214(19) 0.0189(8) Uani 1 1 d . . . . .
H5 H -0.3497 0.4301 0.4904 0.023 Uiso 1 1 calc R U . . .
F5 F 0.1522(7) 0.30625(16) 1.00013(19) 0.1302(16) Uani 1 1 d D . . . .
N5 N 0.3573(3) 0.41633(10) 0.83183(14) 0.0138(6) Uani 1 1 d . . . . .
C4 C -0.2771(4) 0.38784(13) 0.57078(19) 0.0197(8) Uani 1 1 d . . . . .
H4 H -0.3557 0.3884 0.5882 0.024 Uiso 1 1 calc R U . . .
F4 F -0.0307(5) 0.3364(2) 0.9385(4) 0.175(2) Uani 1 1 d D . . . .
N4 N 0.3082(3) 0.42467(10) 0.76737(13) 0.0112(6) Uani 1 1 d . . . . .
O2 O 0.0476(2) 0.45968(9) 0.67713(12) 0.0160(5) Uani 1 1 d . . . . .
H2 H 0.0616(9) 0.4309(17) 0.674(2) 0.024 Uiso 1 1 calc R U . . .
F2 F 0.2577(5) 0.3272(2) 0.9222(4) 0.175(2) Uani 1 1 d D . . . .
C2 C -0.0493(3) 0.36160(11) 0.57907(16) 0.0118(7) Uani 1 1 d . . . . .
N2 N 0.3958(3) 0.33070(10) 0.57552(14) 0.0132(6) Uani 1 1 d . . . . .
C6 C -0.1619(4) 0.40968(12) 0.48516(18) 0.0175(7) Uani 1 1 d . . . . .
H6 H -0.1609 0.4253 0.4441 0.021 Uiso 1 1 calc R U . . .
F6 F 0.0926(5) 0.28033(13) 0.9027(2) 0.1005(11) Uani 1 1 d D . . . .
N6 N 0.3322(3) 0.45499(10) 0.86394(14) 0.0153(6) Uani 1 1 d . . . . .
N7 N 0.5248(3) 0.37648(10) 0.72918(14) 0.0122(6) Uani 1 1 d . . . . .
C7 C -0.0502(3) 0.38426(12) 0.51860(17) 0.0142(7) Uani 1 1 d . . . . .
H7 H 0.0265 0.3824 0.4997 0.017 Uiso 1 1 calc R U . . .
N8 N 0.6083(3) 0.41010(10) 0.72072(14) 0.0136(6) Uani 1 1 d . . . . .
C8 C 0.0418(3) 0.29197(12) 0.65094(17) 0.0136(7) Uani 1 1 d . . . . .
N9 N 0.7281(3) 0.39741(10) 0.75725(14) 0.0149(6) Uani 1 1 d . . . . .
C9 C 0.0368(3) 0.28816(13) 0.71837(18) 0.0187(8) Uani 1 1 d . . . . .
H9 H 0.0584 0.3146 0.7474 0.022 Uiso 1 1 calc R U . . .
C29 C 0.0113(4) 0.55354(14) 0.66509(19) 0.0245(8) Uani 1 1 d . . . . .
H29 H -0.0611 0.5318 0.6547 0.029 Uiso 1 1 calc R U . . .
C28 C -0.0132(5) 0.60156(16) 0.6557(2) 0.0345(11) Uani 1 1 d . . . . .
H28 H -0.1018 0.6126 0.6380 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2453(3) 0.47568(11) 0.63362(16) 0.0123(7) Uani 1 1 d . . . . .
C31 C 0.1700(4) 0.46955(12) 0.56826(17) 0.0157(7) Uani 1 1 d . . . . .
H31 H 0.0749 0.4694 0.5599 0.019 Uiso 1 1 calc R U . . .
C32 C 0.2330(4) 0.46368(13) 0.51525(18) 0.0206(8) Uani 1 1 d . . . . .
H32 H 0.1808 0.4591 0.4709 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3719(4) 0.46443(13) 0.52676(18) 0.0206(8) Uani 1 1 d . . . . .
H33 H 0.4149 0.4604 0.4904 0.025 Uiso 1 1 calc R U . . .
C34 C 0.4471(4) 0.47104(12) 0.59142(18) 0.0178(7) Uani 1 1 d . . . . .
H34 H 0.5421 0.4717 0.5995 0.021 Uiso 1 1 calc R U . . .
C35 C 0.3845(3) 0.47670(12) 0.64488(17) 0.0148(7) Uani 1 1 d . . . . .
H35 H 0.4369 0.4813 0.6892 0.018 Uiso 1 1 calc R U . . .
C36 C 0.2511(3) 0.46838(12) 0.75836(17) 0.0129(7) Uani 1 1 d . . . . .
C37 C 0.2675(3) 0.48793(12) 0.82110(17) 0.0158(7) Uani 1 1 d . . . . .
H37 H 0.2393 0.5182 0.8321 0.019 Uiso 1 1 calc R U . . .
C38 C 0.3618(4) 0.45647(14) 0.93804(17) 0.0205(8) Uani 1 1 d . . . . .
H38A H 0.2940 0.4374 0.9539 0.025 Uiso 1 1 calc R U . . .
H38B H 0.3536 0.4894 0.9526 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4995(4) 0.43841(12) 0.97104(17) 0.0184(8) Uani 1 1 d . . . . .
C40 C 0.6097(4) 0.44394(14) 0.94308(19) 0.0239(8) Uani 1 1 d . . . . .
H40 H 0.5991 0.4586 0.9003 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7352(4) 0.42844(15) 0.9767(2) 0.0307(10) Uani 1 1 d . . . . .
H41 H 0.8100 0.4320 0.9567 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7515(4) 0.40784(14) 1.0395(2) 0.0336(10) Uani 1 1 d . . . . .
H42 H 0.8377 0.3975 1.0628 0.040 Uiso 1 1 calc R U . . .
C43 C 0.6433(5) 0.40236(15) 1.0682(2) 0.0340(10) Uani 1 1 d . . . . .
H43 H 0.6550 0.3886 1.1116 0.041 Uiso 1 1 calc R U . . .
C44 C 0.5160(4) 0.41699(14) 1.03379(19) 0.0256(9) Uani 1 1 d . . . . .
H44 H 0.4409 0.4123 1.0532 0.031 Uiso 1 1 calc R U . . .
C45 C 0.5172(3) 0.29904(12) 0.78487(17) 0.0128(7) Uani 1 1 d . . . . .
C46 C 0.5891(3) 0.27709(12) 0.85163(17) 0.0141(7) Uani 1 1 d . . . . .
C47 C 0.6158(4) 0.30490(13) 0.90955(18) 0.0201(8) Uani 1 1 d . . . . .
H47 H 0.5877 0.3369 0.9070 0.024 Uiso 1 1 calc R U . . .
C48 C 0.6827(4) 0.28637(14) 0.97082(19) 0.0238(8) Uani 1 1 d . . . . .
H48 H 0.7010 0.3057 1.0099 0.029 Uiso 1 1 calc R U . . .
C49 C 0.7229(4) 0.23985(14) 0.97524(19) 0.0238(8) Uani 1 1 d . . . . .
H49 H 0.7688 0.2272 1.0173 0.029 Uiso 1 1 calc R U . . .
C50 C 0.6962(4) 0.21179(14) 0.9185(2) 0.0220(8) Uani 1 1 d . . . . .
H50 H 0.7237 0.1798 0.9215 0.026 Uiso 1 1 calc R U . . .
C51 C 0.6292(4) 0.23025(13) 0.85688(19) 0.0184(8) Uani 1 1 d . . . . .
H51 H 0.6107 0.2107 0.8181 0.022 Uiso 1 1 calc R U . . .
C52 C 0.5046(3) 0.26574(12) 0.72444(17) 0.0143(7) Uani 1 1 d . . . . .
C53 C 0.6162(4) 0.25560(13) 0.69869(18) 0.0201(8) Uani 1 1 d . . . . .
H53 H 0.7009 0.2687 0.7194 0.024 Uiso 1 1 calc R U . . .
C54 C 0.6046(4) 0.22650(14) 0.6430(2) 0.0243(8) Uani 1 1 d . . . . .
H54 H 0.6815 0.2195 0.6260 0.029 Uiso 1 1 calc R U . . .
C55 C 0.4817(4) 0.20765(13) 0.61200(19) 0.0237(8) Uani 1 1 d . . . . .
H55 H 0.4735 0.1883 0.5733 0.028 Uiso 1 1 calc R U . . .
C56 C 0.3708(4) 0.21721(13) 0.63783(18) 0.0202(8) Uani 1 1 d . . . . .
H56 H 0.2863 0.2040 0.6170 0.024 Uiso 1 1 calc R U . . .
C57 C 0.3818(4) 0.24596(12) 0.69394(18) 0.0162(7) Uani 1 1 d . . . . .
H57 H 0.3051 0.2521 0.7115 0.019 Uiso 1 1 calc R U . . .
C58 C 0.5910(3) 0.34280(12) 0.77097(16) 0.0120(7) Uani 1 1 d . . . . .
C59 C 0.7226(3) 0.35630(12) 0.78958(17) 0.0157(7) Uani 1 1 d . . . . .
H59 H 0.7942 0.3402 0.8188 0.019 Uiso 1 1 calc R U . . .
C60 C 0.8442(3) 0.42816(13) 0.75815(19) 0.0200(8) Uani 1 1 d . . . . .
H60A H 0.8357 0.4423 0.7130 0.024 Uiso 1 1 calc R U . . .
H60B H 0.9270 0.4089 0.7681 0.024 Uiso 1 1 calc R U . . .
C61 C 0.8564(4) 0.46688(14) 0.80960(19) 0.0229(8) Uani 1 1 d . . . . .
C62 C 0.7607(5) 0.50182(15) 0.8042(2) 0.0327(10) Uani 1 1 d . . . . .
H62 H 0.6840 0.5014 0.7679 0.039 Uiso 1 1 calc R U . . .
C63 C 0.7765(6) 0.53772(17) 0.8519(2) 0.0463(13) Uani 1 1 d . . . . .
H63 H 0.7106 0.5617 0.8487 0.056 Uiso 1 1 calc R U . . .
C64 C 0.8909(6) 0.53800(19) 0.9048(2) 0.0484(14) Uani 1 1 d . . . . .
H64 H 0.9034 0.5626 0.9373 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9845(5) 0.50302(19) 0.9099(2) 0.0432(12) Uani 1 1 d . . . . .
H65 H 1.0615 0.5034 0.9461 0.052 Uiso 1 1 calc R U . . .
C66 C 0.9682(4) 0.46777(17) 0.8636(2) 0.0328(10) Uani 1 1 d . . . . .
H66 H 1.0335 0.4435 0.8680 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0001(4) 0.24547(14) 0.7434(2) 0.0257(9) Uani 1 1 d . . . . .
H10 H -0.0041 0.2431 0.7894 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0302(4) 0.20665(14) 0.7014(2) 0.0278(9) Uani 1 1 d . . . . .
H11 H -0.0552 0.1777 0.7185 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0237(4) 0.21024(13) 0.6344(2) 0.0244(8) Uani 1 1 d . . . . .
H12 H -0.0426 0.1835 0.6057 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1910(3) 0.30694(12) 0.52441(17) 0.0141(7) Uani 1 1 d . . . . .
H15 H 0.1194 0.2932 0.4922 0.017 Uiso 1 1 calc R U . . .
C14 C 0.1839(3) 0.32951(11) 0.58240(16) 0.0107(7) Uani 1 1 d . . . . .
C13 C 0.0102(3) 0.25261(12) 0.60915(18) 0.0171(7) Uani 1 1 d . . . . .
H13 H 0.0120 0.2550 0.5629 0.021 Uiso 1 1 calc R U . . .
C16 C 0.3835(4) 0.28953(13) 0.46940(17) 0.0167(7) Uani 1 1 d . . . . .
H16A H 0.3419 0.2589 0.4537 0.020 Uiso 1 1 calc R U . . .
H16B H 0.4803 0.2841 0.4881 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4232(5) 0.36702(15) 0.4204(2) 0.0321(10) Uani 1 1 d . . . . .
H18 H 0.4683 0.3766 0.4643 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3661(3) 0.32298(13) 0.41065(17) 0.0165(7) Uani 1 1 d . . . . .
C19 C 0.4153(6) 0.39739(17) 0.3666(2) 0.0448(13) Uani 1 1 d . . . . .
H19 H 0.4557 0.4276 0.3737 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2910(4) 0.34010(15) 0.2925(2) 0.0280(9) Uani 1 1 d . . . . .
H21 H 0.2447 0.3307 0.2487 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3489(5) 0.38391(17) 0.3025(2) 0.0392(11) Uani 1 1 d . . . . .
H20 H 0.3433 0.4049 0.2656 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3002(4) 0.30937(14) 0.34663(19) 0.0219(8) Uani 1 1 d . . . . .
H22 H 0.2609 0.2789 0.3395 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1714(3) 0.48423(12) 0.69008(17) 0.0133(7) Uani 1 1 d . . . . .
C24 C 0.1411(4) 0.53719(12) 0.68960(17) 0.0176(7) Uani 1 1 d . . . . .
C27 C 0.0912(6) 0.63310(15) 0.6720(2) 0.0398(12) Uani 1 1 d . . . . .
H27 H 0.0746 0.6658 0.6649 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2202(5) 0.61737(14) 0.6988(2) 0.0339(11) Uani 1 1 d . . . . .
H26 H 0.2914 0.6393 0.7113 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2451(4) 0.56954(14) 0.70726(19) 0.0253(9) Uani 1 1 d . . . . .
H25 H 0.3338 0.5588 0.7252 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F5 1.523(3) . ?
P1 F4 1.527(4) . ?
P1 F2 1.530(4) . ?
P1 F1 1.538(4) . ?
P1 F3 1.553(3) . ?
P1 F6 1.594(4) . ?
O1 C1 1.417(4) . ?
O1 Cu1 1.911(2) . ?
Cu1 N1 1.959(3) . ?
Cu1 N4 2.004(3) . ?
Cu1 N7 2.014(3) . ?
C1 C14 1.525(4) . ?
C1 C2 1.532(5) . ?
C1 C8 1.533(5) . ?
N1 N2 1.320(4) . ?
N1 C14 1.357(4) . ?
O3 C45 1.443(4) . ?
O3 H3 0.75(5) . ?
C3 C4 1.386(5) . ?
C3 C2 1.396(5) . ?
C3 H3A 0.9500 . ?
N3 N2 1.332(4) . ?
N3 C15 1.348(4) . ?
N3 C16 1.472(4) . ?
C5 C4 1.383(5) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
N5 N4 1.318(4) . ?
N5 N6 1.332(4) . ?
C4 H4 0.9500 . ?
N4 C36 1.366(4) . ?
O2 C23 1.419(4) . ?
O2 H2 0.84(5) . ?
C2 C7 1.388(5) . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
N6 C37 1.347(5) . ?
N6 C38 1.472(4) . ?
N7 N8 1.319(4) . ?
N7 C58 1.356(4) . ?
C7 H7 0.9500 . ?
N8 N9 1.332(4) . ?
C8 C9 1.390(5) . ?
C8 C13 1.398(5) . ?
N9 C59 1.348(5) . ?
N9 C60 1.472(4) . ?
C9 C10 1.399(5) . ?
C9 H9 0.9500 . ?
C29 C24 1.390(5) . ?
C29 C28 1.392(6) . ?
C29 H29 0.9500 . ?
C28 C27 1.376(7) . ?
C28 H28 0.9500 . ?
C30 C31 1.391(5) . ?
C30 C35 1.391(5) . ?
C30 C23 1.532(5) . ?
C31 C32 1.387(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.369(5) . ?
C36 C23 1.514(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.508(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.382(5) . ?
C39 C44 1.391(5) . ?
C40 C41 1.385(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C58 1.514(5) . ?
C45 C46 1.527(5) . ?
C45 C52 1.534(5) . ?
C46 C51 1.389(5) . ?
C46 C47 1.395(5) . ?
C47 C48 1.386(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.389(5) . ?
C52 C53 1.390(5) . ?
C53 C54 1.388(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.370(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.505(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.381(6) . ?
C61 C66 1.397(6) . ?
C62 C63 1.393(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.401(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.368(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.360(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C15 C14 1.360(5) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C16 C17 1.507(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C17 1.376(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C17 C22 1.382(5) . ?
C19 C20 1.384(7) . ?
C19 H19 0.9500 . ?
C21 C20 1.373(7) . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.535(5) . ?
C24 C25 1.391(6) . ?
C27 C26 1.384(7) . ?
C27 H27 0.9500 . ?
C26 C25 1.386(6) . ?
C26 H26 0.9500 . ?
C25 H25 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
F5 P1 F4 91.3(4) . . ?
F5 P1 F2 91.9(3) . . ?
F4 P1 F2 175.8(4) . . ?
F5 P1 F1 94.9(3) . . ?
F4 P1 F1 88.0(3) . . ?
F2 P1 F1 94.5(3) . . ?
F5 P1 F3 176.1(3) . . ?
F4 P1 F3 89.1(3) . . ?
F2 P1 F3 87.5(3) . . ?
F1 P1 F3 89.0(2) . . ?
F5 P1 F6 83.5(2) . . ?
F4 P1 F6 92.4(3) . . ?
F2 P1 F6 85.3(3) . . ?
F1 P1 F6 178.3(2) . . ?
F3 P1 F6 92.7(2) . . ?
C1 O1 Cu1 117.05(19) . . ?
O1 Cu1 N1 82.89(10) . . ?
O1 Cu1 N4 89.55(10) . . ?
N1 Cu1 N4 163.32(11) . . ?
O1 Cu1 N7 173.81(11) . . ?
N1 Cu1 N7 98.42(11) . . ?
N4 Cu1 N7 90.69(11) . . ?
O1 C1 C14 107.2(3) . . ?
O1 C1 C2 107.7(3) . . ?
C14 C1 C2 112.5(3) . . ?
O1 C1 C8 111.5(3) . . ?
C14 C1 C8 107.9(3) . . ?
C2 C1 C8 110.1(3) . . ?
N2 N1 C14 111.0(3) . . ?
N2 N1 Cu1 135.2(2) . . ?
C14 N1 Cu1 113.8(2) . . ?
C45 O3 H3 106(4) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
N2 N3 C15 112.3(3) . . ?
N2 N3 C16 120.5(3) . . ?
C15 N3 C16 127.1(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N4 N5 N6 105.6(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N5 N4 C36 110.7(3) . . ?
N5 N4 Cu1 120.8(2) . . ?
C36 N4 Cu1 128.6(2) . . ?
C23 O2 H2 109.5 . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 122.6(3) . . ?
C3 C2 C1 118.7(3) . . ?
N1 N2 N3 104.9(3) . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N5 N6 C37 112.0(3) . . ?
N5 N6 C38 120.6(3) . . ?
C37 N6 C38 127.0(3) . . ?
N8 N7 C58 110.2(3) . . ?
N8 N7 Cu1 127.1(2) . . ?
C58 N7 Cu1 122.2(2) . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N7 N8 N9 105.9(3) . . ?
C9 C8 C13 119.0(3) . . ?
C9 C8 C1 120.6(3) . . ?
C13 C8 C1 120.4(3) . . ?
N8 N9 C59 111.9(3) . . ?
N8 N9 C60 119.0(3) . . ?
C59 N9 C60 129.0(3) . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C24 C29 C28 120.3(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C31 C30 C35 119.1(3) . . ?
C31 C30 C23 118.5(3) . . ?
C35 C30 C23 122.2(3) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.2(3) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
N4 C36 C37 106.5(3) . . ?
N4 C36 C23 121.3(3) . . ?
C37 C36 C23 131.7(3) . . ?
N6 C37 C36 105.2(3) . . ?
N6 C37 H37 127.4 . . ?
C36 C37 H37 127.4 . . ?
N6 C38 C39 113.8(3) . . ?
N6 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N6 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C44 119.1(4) . . ?
C40 C39 C38 123.0(3) . . ?
C44 C39 C38 117.8(3) . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 119.9(4) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
O3 C45 C58 107.1(3) . . ?
O3 C45 C46 111.7(3) . . ?
C58 C45 C46 109.9(3) . . ?
O3 C45 C52 106.2(3) . . ?
C58 C45 C52 108.1(3) . . ?
C46 C45 C52 113.6(3) . . ?
C51 C46 C47 118.6(3) . . ?
C51 C46 C45 122.3(3) . . ?
C47 C46 C45 119.1(3) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C46 C51 C50 120.5(4) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C57 C52 C53 119.0(3) . . ?
C57 C52 C45 120.8(3) . . ?
C53 C52 C45 120.2(3) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.5(3) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C57 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 120.3(3) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
N7 C58 C59 107.3(3) . . ?
N7 C58 C45 119.8(3) . . ?
C59 C58 C45 132.8(3) . . ?
N9 C59 C58 104.7(3) . . ?
N9 C59 H59 127.7 . . ?
C58 C59 H59 127.7 . . ?
N9 C60 C61 112.5(3) . . ?
N9 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
N9 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C66 119.3(4) . . ?
C62 C61 C60 121.6(3) . . ?
C66 C61 C60 119.1(4) . . ?
C61 C62 C63 120.1(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 119.1(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 120.3(5) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 120.5(4) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 120.7(5) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N3 C15 C14 104.9(3) . . ?
N3 C15 H15 127.5 . . ?
C14 C15 H15 127.5 . . ?
N1 C14 C15 106.9(3) . . ?
N1 C14 C1 116.0(3) . . ?
C15 C14 C1 136.9(3) . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N3 C16 C17 111.3(3) . . ?
N3 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C17 C22 119.4(4) . . ?
C18 C17 C16 119.2(3) . . ?
C22 C17 C16 121.2(3) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O2 C23 C36 107.4(3) . . ?
O2 C23 C30 110.7(3) . . ?
C36 C23 C30 112.8(3) . . ?
O2 C23 C24 108.0(3) . . ?
C36 C23 C24 111.3(3) . . ?
C30 C23 C24 106.5(3) . . ?
C29 C24 C25 119.1(4) . . ?
C29 C24 C23 120.3(3) . . ?
C25 C24 C23 120.2(3) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C14 -19.3(3) . . . . ?
Cu1 O1 C1 C2 -140.6(2) . . . . ?
Cu1 O1 C1 C8 98.6(3) . . . . ?
C6 C5 C4 C3 2.6(6) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
N6 N5 N4 C36 -0.4(3) . . . . ?
N6 N5 N4 Cu1 179.2(2) . . . . ?
C4 C3 C2 C7 -2.7(5) . . . . ?
C4 C3 C2 C1 172.2(3) . . . . ?
O1 C1 C2 C7 98.7(3) . . . . ?
C14 C1 C2 C7 -19.2(4) . . . . ?
C8 C1 C2 C7 -139.6(3) . . . . ?
O1 C1 C2 C3 -75.9(4) . . . . ?
C14 C1 C2 C3 166.2(3) . . . . ?
C8 C1 C2 C3 45.8(4) . . . . ?
C14 N1 N2 N3 -0.1(3) . . . . ?
Cu1 N1 N2 N3 178.7(2) . . . . ?
C15 N3 N2 N1 0.5(4) . . . . ?
C16 N3 N2 N1 178.6(3) . . . . ?
C4 C5 C6 C7 -2.2(5) . . . . ?
N4 N5 N6 C37 0.2(4) . . . . ?
N4 N5 N6 C38 174.1(3) . . . . ?
C3 C2 C7 C6 3.1(5) . . . . ?
C1 C2 C7 C6 -171.5(3) . . . . ?
C5 C6 C7 C2 -0.7(5) . . . . ?
C58 N7 N8 N9 0.2(4) . . . . ?
Cu1 N7 N8 N9 172.1(2) . . . . ?
O1 C1 C8 C9 14.3(4) . . . . ?
C14 C1 C8 C9 131.8(3) . . . . ?
C2 C1 C8 C9 -105.1(3) . . . . ?
O1 C1 C8 C13 -167.6(3) . . . . ?
C14 C1 C8 C13 -50.2(4) . . . . ?
C2 C1 C8 C13 72.9(4) . . . . ?
N7 N8 N9 C59 -0.5(4) . . . . ?
N7 N8 N9 C60 179.9(3) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C1 C8 C9 C10 177.8(3) . . . . ?
C24 C29 C28 C27 -1.4(6) . . . . ?
C35 C30 C31 C32 1.1(5) . . . . ?
C23 C30 C31 C32 177.3(3) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C31 C30 C35 C34 -0.8(5) . . . . ?
C23 C30 C35 C34 -176.8(3) . . . . ?
C33 C34 C35 C30 0.1(5) . . . . ?
N5 N4 C36 C37 0.6(4) . . . . ?
Cu1 N4 C36 C37 -179.1(2) . . . . ?
N5 N4 C36 C23 -171.9(3) . . . . ?
Cu1 N4 C36 C23 8.5(4) . . . . ?
N5 N6 C37 C36 0.2(4) . . . . ?
C38 N6 C37 C36 -173.2(3) . . . . ?
N4 C36 C37 N6 -0.4(4) . . . . ?
C23 C36 C37 N6 170.9(3) . . . . ?
N5 N6 C38 C39 47.6(4) . . . . ?
C37 N6 C38 C39 -139.5(4) . . . . ?
N6 C38 C39 C40 33.4(5) . . . . ?
N6 C38 C39 C44 -149.3(3) . . . . ?
C44 C39 C40 C41 0.1(6) . . . . ?
C38 C39 C40 C41 177.3(3) . . . . ?
C39 C40 C41 C42 -1.0(6) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C40 C39 C44 C43 1.4(6) . . . . ?
C38 C39 C44 C43 -176.0(3) . . . . ?
C42 C43 C44 C39 -1.8(6) . . . . ?
O3 C45 C46 C51 115.3(4) . . . . ?
C58 C45 C46 C51 -126.0(3) . . . . ?
C52 C45 C46 C51 -4.8(5) . . . . ?
O3 C45 C46 C47 -64.7(4) . . . . ?
C58 C45 C46 C47 54.0(4) . . . . ?
C52 C45 C46 C47 175.3(3) . . . . ?
C51 C46 C47 C48 1.0(5) . . . . ?
C45 C46 C47 C48 -179.0(3) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C51 0.1(6) . . . . ?
C47 C46 C51 C50 -0.9(5) . . . . ?
C45 C46 C51 C50 179.1(3) . . . . ?
C49 C50 C51 C46 0.4(5) . . . . ?
O3 C45 C52 C57 -15.7(4) . . . . ?
C58 C45 C52 C57 -130.3(3) . . . . ?
C46 C45 C52 C57 107.4(4) . . . . ?
O3 C45 C52 C53 163.2(3) . . . . ?
C58 C45 C52 C53 48.5(4) . . . . ?
C46 C45 C52 C53 -73.7(4) . . . . ?
C57 C52 C53 C54 0.6(5) . . . . ?
C45 C52 C53 C54 -178.3(3) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
C53 C54 C55 C56 -1.4(6) . . . . ?
C54 C55 C56 C57 0.8(6) . . . . ?
C53 C52 C57 C56 -1.2(5) . . . . ?
C45 C52 C57 C56 177.7(3) . . . . ?
C55 C56 C57 C52 0.5(5) . . . . ?
N8 N7 C58 C59 0.2(4) . . . . ?
Cu1 N7 C58 C59 -172.2(2) . . . . ?
N8 N7 C58 C45 -176.3(3) . . . . ?
Cu1 N7 C58 C45 11.4(4) . . . . ?
O3 C45 C58 N7 -35.4(4) . . . . ?
C46 C45 C58 N7 -156.9(3) . . . . ?
C52 C45 C58 N7 78.6(4) . . . . ?
O3 C45 C58 C59 149.1(4) . . . . ?
C46 C45 C58 C59 27.6(5) . . . . ?
C52 C45 C58 C59 -96.8(4) . . . . ?
N8 N9 C59 C58 0.6(4) . . . . ?
C60 N9 C59 C58 -179.9(3) . . . . ?
N7 C58 C59 N9 -0.5(4) . . . . ?
C45 C58 C59 N9 175.4(3) . . . . ?
N8 N9 C60 C61 84.9(4) . . . . ?
C59 N9 C60 C61 -94.6(4) . . . . ?
N9 C60 C61 C62 -65.1(5) . . . . ?
N9 C60 C61 C66 115.7(4) . . . . ?
C66 C61 C62 C63 0.5(6) . . . . ?
C60 C61 C62 C63 -178.6(4) . . . . ?
C61 C62 C63 C64 0.5(7) . . . . ?
C62 C63 C64 C65 -1.0(7) . . . . ?
C63 C64 C65 C66 0.4(7) . . . . ?
C64 C65 C66 C61 0.7(7) . . . . ?
C62 C61 C66 C65 -1.1(6) . . . . ?
C60 C61 C66 C65 178.0(4) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
N2 N3 C15 C14 -0.7(4) . . . . ?
C16 N3 C15 C14 -178.6(3) . . . . ?
N2 N1 C14 C15 -0.3(4) . . . . ?
Cu1 N1 C14 C15 -179.4(2) . . . . ?
N2 N1 C14 C1 175.5(3) . . . . ?
Cu1 N1 C14 C1 -3.5(3) . . . . ?
N3 C15 C14 N1 0.6(4) . . . . ?
N3 C15 C14 C1 -173.9(4) . . . . ?
O1 C1 C14 N1 14.3(4) . . . . ?
C2 C1 C14 N1 132.5(3) . . . . ?
C8 C1 C14 N1 -105.9(3) . . . . ?
O1 C1 C14 C15 -171.5(4) . . . . ?
C2 C1 C14 C15 -53.3(5) . . . . ?
C8 C1 C14 C15 68.3(5) . . . . ?
C11 C12 C13 C8 1.7(6) . . . . ?
C9 C8 C13 C12 -0.9(5) . . . . ?
C1 C8 C13 C12 -179.0(3) . . . . ?
N2 N3 C16 C17 -97.2(4) . . . . ?
C15 N3 C16 C17 80.6(4) . . . . ?
C19 C18 C17 C22 -0.3(7) . . . . ?
C19 C18 C17 C16 176.3(4) . . . . ?
N3 C16 C17 C18 62.7(4) . . . . ?
N3 C16 C17 C22 -120.8(4) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C22 C21 C20 C19 -0.4(7) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C18 C17 C22 C21 -0.4(6) . . . . ?
C16 C17 C22 C21 -176.9(3) . . . . ?
C20 C21 C22 C17 0.7(6) . . . . ?
N4 C36 C23 O2 73.0(4) . . . . ?
C37 C36 C23 O2 -97.3(4) . . . . ?
N4 C36 C23 C30 -49.3(4) . . . . ?
C37 C36 C23 C30 140.4(4) . . . . ?
N4 C36 C23 C24 -169.0(3) . . . . ?
C37 C36 C23 C24 20.7(5) . . . . ?
C31 C30 C23 O2 33.1(4) . . . . ?
C35 C30 C23 O2 -150.9(3) . . . . ?
C31 C30 C23 C36 153.5(3) . . . . ?
C35 C30 C23 C36 -30.4(4) . . . . ?
C31 C30 C23 C24 -84.1(4) . . . . ?
C35 C30 C23 C24 92.0(4) . . . . ?
C28 C29 C24 C25 2.7(5) . . . . ?
C28 C29 C24 C23 -170.8(3) . . . . ?
O2 C23 C24 C29 -12.6(4) . . . . ?
C36 C23 C24 C29 -130.2(3) . . . . ?
C30 C23 C24 C29 106.4(4) . . . . ?
O2 C23 C24 C25 173.9(3) . . . . ?
C36 C23 C24 C25 56.3(4) . . . . ?
C30 C23 C24 C25 -67.1(4) . . . . ?
C29 C28 C27 C26 -1.0(6) . . . . ?
C28 C27 C26 C25 2.0(6) . . . . ?
C27 C26 C25 C24 -0.6(6) . . . . ?
C29 C24 C25 C26 -1.7(6) . . . . ?
C23 C24 C25 C26 171.8(3) . . . . ?

_refine_diff_density_max         2.134
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1947051'
loop_
_audit_author_name
_audit_author_address
'Preeyanuch Sangtrirutnugul'
;Mahidol University
Thailand
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C75 H65 Br Cu3 N18 O4, 2(Br), 3(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C77 H79 Br3 Cu3 N18 O9'
_chemical_formula_weight         1830.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.284(2)
_cell_length_b                   14.674(2)
_cell_length_c                   19.778(3)
_cell_angle_alpha                108.886(5)
_cell_angle_beta                 91.815(6)
_cell_angle_gamma                95.593(6)
_cell_volume                     3895.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.6884.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Tetragonal
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.091
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            133430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      99.85
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13431
_reflns_number_total             15918
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         15918
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.042
_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)+(0.0482P)²+18.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1259
_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) groups, All O(H,H) groups
2. Rigid bond restraints
 C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 1.5A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C29) = Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30)
Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(C39) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41) = Uanis(C40)
Uanis(C14) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15)
Uanis(O8) = Uanis(O5)
Uanis(C77) = Uanis(C76)
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
Uanis(C20) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21)
Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50)
4.a Free rotating group:
 O9(H9A,H9B)
4.b Rotating group:
 O4(H4A,H4B)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C38(H38A,H38B), C53(H53A,H53B), C28(H28A,H28B),
 C63(H63A,H63B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C52(H52), C62(H62), C71(H71), C25(H25), C75(H75), C50(H50),
 C21(H21), C37(H37), C46(H46), C24(H24), C19(H19), C74(H74), C9(H9), C5(H5),
 C15(H15), C18(H18), C40(H40), C27(H27), C44(H44), C72(H72), C47(H47), C22(H22),
  C48(H48), C49(H49), C16(H16), C41(H41), C73(H73), C23(H23), C7(H7), C17(H17),
 C8(H8), C42(H42), C43(H43), C34(H34), C6(H6), C30(H30), C33(H33), C32(H32),
 C31(H31), C65(H65), C69(H69), C66(H66), C67(H67), C68(H68), C55(H55), C59(H59),
  C57(H57), C56(H56), C58(H58)
4.e Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C)
4.f Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O8(H8A)
;
_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
Br1 Br 0.27133(3) 0.19690(3) 0.15981(2) 0.01817(9) Uani 1 1 d . . . . .
Cu3 Cu 0.55645(3) 0.22586(3) 0.18255(2) 0.01251(10) Uani 1 1 d . . . . .
Cu1 Cu 0.35358(3) 0.08268(3) 0.21984(2) 0.01291(10) Uani 1 1 d . . . . .
Cu2 Cu 0.36460(3) 0.31254(3) 0.28726(2) 0.01378(10) Uani 1 1 d . . . . .
O2 O 0.49830(17) 0.31619(18) 0.26172(14) 0.0150(5) Uani 1 1 d . . . . .
O3 O 0.48554(17) 0.11124(18) 0.19444(14) 0.0140(5) Uani 1 1 d . . . . .
O1 O 0.36355(17) 0.19258(18) 0.31101(13) 0.0132(5) Uani 1 1 d . . . . .
O4 O 0.47006(19) 0.2348(2) 0.08893(15) 0.0210(6) Uani 1 1 d . . . . .
H4A H 0.4089 0.2291 0.0963 0.032 Uiso 1 1 d GR . . . .
H4B H 0.4751 0.1840 0.0501 0.032 Uiso 1 1 d GR . . . .
N16 N 0.3643(2) -0.0402(2) 0.14252(16) 0.0150(6) Uani 1 1 d . . . . .
N1 N 0.2580(2) 0.0287(2) 0.27002(17) 0.0161(6) Uani 1 1 d . . . . .
N13 N 0.6347(2) 0.1291(2) 0.12702(17) 0.0154(6) Uani 1 1 d . . . . .
N7 N 0.3815(2) 0.4441(2) 0.28182(18) 0.0184(7) Uani 1 1 d . . . . .
N4 N 0.2500(2) 0.3268(2) 0.34158(17) 0.0157(6) Uani 1 1 d . . . . .
N10 N 0.6422(2) 0.3426(2) 0.18994(16) 0.0152(6) Uani 1 1 d . . . . .
N5 N 0.1824(2) 0.3847(2) 0.35202(17) 0.0160(6) Uani 1 1 d . . . . .
N3 N 0.1636(2) -0.0535(2) 0.31338(17) 0.0173(7) Uani 1 1 d . . . . .
N6 N 0.1208(2) 0.3503(2) 0.38957(17) 0.0170(7) Uani 1 1 d . . . . .
N15 N 0.7256(2) 0.0401(2) 0.06071(17) 0.0167(6) Uani 1 1 d . . . . .
N18 N 0.3615(2) -0.1797(2) 0.06584(17) 0.0185(7) Uani 1 1 d . . . . .
N17 N 0.3063(2) -0.1159(2) 0.10371(17) 0.0183(7) Uani 1 1 d . . . . .
N2 N 0.2069(2) -0.0565(2) 0.25392(17) 0.0183(7) Uani 1 1 d . . . . .
N12 N 0.7440(2) 0.4559(2) 0.18703(17) 0.0155(6) Uani 1 1 d . . . . .
N14 N 0.7063(2) 0.1314(2) 0.08690(17) 0.0174(7) Uani 1 1 d . . . . .
N11 N 0.7150(2) 0.3621(2) 0.15494(17) 0.0170(6) Uani 1 1 d . . . . .
N9 N 0.3805(2) 0.5735(3) 0.2587(2) 0.0240(7) Uani 1 1 d . . . . .
N8 N 0.3243(2) 0.5015(2) 0.2680(2) 0.0230(7) Uani 1 1 d . . . . .
C51 C 0.6091(3) 0.0375(3) 0.1265(2) 0.0149(7) Uani 1 1 d . . . . .
C61 C 0.4548(3) -0.0555(3) 0.12910(19) 0.0146(7) Uani 1 1 d . . . . .
C1 C 0.2478(2) 0.0840(3) 0.3385(2) 0.0152(7) Uani 1 1 d . . . . .
C10 C 0.3014(2) 0.1841(3) 0.36459(19) 0.0141(7) Uani 1 1 d . . . . .
C35 C 0.5453(2) 0.4132(3) 0.2895(2) 0.0141(7) Uani 1 1 d . . . . .
C11 C 0.2316(2) 0.2575(3) 0.37170(19) 0.0147(7) Uani 1 1 d . . . . .
C2 C 0.1864(3) 0.0312(3) 0.3666(2) 0.0181(8) Uani 1 1 d . . . . .
H2 H 0.1645 0.0501 0.4134 0.022 Uiso 1 1 calc R . . . .
C12 C 0.1475(3) 0.2719(3) 0.4032(2) 0.0185(8) Uani 1 1 d . . . . .
H12 H 0.1154 0.2351 0.4288 0.022 Uiso 1 1 calc R . . . .
C36 C 0.6256(2) 0.4230(3) 0.2433(2) 0.0151(7) Uani 1 1 d . . . . .
C60 C 0.5292(2) 0.0241(3) 0.17215(19) 0.0129(7) Uani 1 1 d . . . . .
C52 C 0.6679(3) -0.0209(3) 0.0839(2) 0.0183(8) Uani 1 1 d . . . . .
H52 H 0.6682 -0.0889 0.0730 0.022 Uiso 1 1 calc R . . . .
C20 C 0.3565(3) 0.2035(3) 0.4367(2) 0.0222(3) Uani 1 1 d . . . . .
C70 C 0.5685(2) 0.0000(3) 0.2373(2) 0.0147(7) Uani 1 1 d . . . . .
C3 C 0.0980(3) -0.1372(3) 0.3138(2) 0.0212(8) Uani 1 1 d . . . . .
H3A H 0.0818 -0.1293 0.3635 0.025 Uiso 1 1 calc R . . . .
H3B H 0.1290 -0.1972 0.2957 0.025 Uiso 1 1 calc R . . . .
C26 C 0.4728(3) 0.4786(3) 0.2813(2) 0.0164(7) Uani 1 1 d . . . . .
C45 C 0.5865(3) 0.4328(3) 0.3660(2) 0.0232(3) Uani 1 1 d . . . . .
C62 C 0.4540(3) -0.1451(3) 0.0792(2) 0.0186(8) Uani 1 1 d . . . . .
H62 H 0.5065 -0.1762 0.0585 0.022 Uiso 1 1 calc R . . . .
C71 C 0.5770(3) 0.0711(3) 0.3049(2) 0.0216(8) Uani 1 1 d . . . . .
H71 H 0.5564 0.1327 0.3110 0.026 Uiso 1 1 calc R . . . .
C39 C 0.9172(3) 0.4683(3) 0.1761(2) 0.0273(4) Uani 1 1 d . . . . .
C4 C 0.0088(3) -0.1468(3) 0.2677(2) 0.0278(4) Uani 1 1 d . . . . .
C25 C 0.3084(3) 0.2035(3) 0.4968(2) 0.0222(3) Uani 1 1 d . . . . .
H25 H 0.2415 0.1925 0.4931 0.027 Uiso 1 1 calc R . . . .
C75 C 0.5969(3) -0.0903(3) 0.2297(2) 0.0194(8) Uani 1 1 d . . . . .
H75 H 0.5901 -0.1394 0.1841 0.023 Uiso 1 1 calc R . . . .
C50 C 0.5743(3) 0.5147(3) 0.4224(2) 0.0232(3) Uani 1 1 d . . . . .
H50 H 0.5374 0.5615 0.4150 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4534(3) 0.2239(3) 0.4433(2) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.4864 0.2271 0.4031 0.027 Uiso 1 1 calc R . . . .
C13 C 0.0314(3) 0.3935(3) 0.4073(2) 0.0207(8) Uani 1 1 d . . . . .
H13A H 0.0321 0.4525 0.3932 0.025 Uiso 1 1 calc R . . . .
H13B H 0.0250 0.4125 0.4596 0.025 Uiso 1 1 calc R . . . .
C38 C 0.8247(3) 0.5019(3) 0.1606(2) 0.0190(8) Uani 1 1 d . . . . .
H38A H 0.8285 0.5731 0.1832 0.023 Uiso 1 1 calc R . . . .
H38B H 0.8140 0.4868 0.1082 0.023 Uiso 1 1 calc R . . . .
C37 C 0.6911(3) 0.4971(3) 0.2423(2) 0.0166(7) Uani 1 1 d . . . . .
H37 H 0.6980 0.5625 0.2733 0.020 Uiso 1 1 calc R . . . .
C46 C 0.6417(3) 0.3653(3) 0.3777(2) 0.0232(3) Uani 1 1 d . . . . .
H46 H 0.6513 0.3094 0.3388 0.028 Uiso 1 1 calc R . . . .
C14 C -0.0509(3) 0.3212(3) 0.3681(2) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.3574(3) 0.2193(3) 0.5621(2) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.3240 0.2185 0.6027 0.027 Uiso 1 1 calc R . . . .
C19 C -0.0878(3) 0.3220(3) 0.3025(2) 0.0249(4) Uani 1 1 d . . . . .
H19 H -0.0635 0.3708 0.2837 0.030 Uiso 1 1 calc R . . . .
C53 C 0.8040(3) 0.0173(3) 0.0131(2) 0.0197(8) Uani 1 1 d . . . . .
H53A H 0.8241 0.0738 -0.0021 0.024 Uiso 1 1 calc R . . . .
H53B H 0.7818 -0.0381 -0.0303 0.024 Uiso 1 1 calc R . . . .
C74 C 0.6352(3) -0.1094(3) 0.2884(2) 0.0237(9) Uani 1 1 d . . . . .
H74 H 0.6545 -0.1714 0.2828 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0133(3) -0.2270(3) 0.2070(2) 0.0278(4) Uani 1 1 d . . . . .
H9 H 0.0281 -0.2757 0.1937 0.033 Uiso 1 1 calc R . . . .
C5 C -0.0518(3) -0.0756(3) 0.2861(3) 0.0278(4) Uani 1 1 d . . . . .
H5 H -0.0370 -0.0204 0.3278 0.033 Uiso 1 1 calc R . . . .
C15 C -0.0880(3) 0.2506(3) 0.3957(2) 0.0249(4) Uani 1 1 d . . . . .
H15 H -0.0642 0.2506 0.4411 0.030 Uiso 1 1 calc R . . . .
C18 C -0.1601(3) 0.2520(3) 0.2641(2) 0.0249(4) Uani 1 1 d . . . . .
H18 H -0.1850 0.2531 0.2193 0.030 Uiso 1 1 calc R . . . .
C40 C 0.9815(3) 0.5287(3) 0.2298(2) 0.0273(4) Uani 1 1 d . . . . .
H40 H 0.9667 0.5908 0.2581 0.033 Uiso 1 1 calc R . . . .
C27 C 0.4731(3) 0.5628(3) 0.2659(2) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.5261 0.6044 0.2614 0.027 Uiso 1 1 calc R . . . .
C44 C 0.9400(3) 0.3774(3) 0.1360(2) 0.0273(4) Uani 1 1 d . . . . .
H44 H 0.8962 0.3355 0.0993 0.033 Uiso 1 1 calc R . . . .
C72 C 0.6156(3) 0.0512(3) 0.3631(2) 0.0270(9) Uani 1 1 d . . . . .
H72 H 0.6217 0.0998 0.4090 0.032 Uiso 1 1 calc R . . . .
C47 C 0.6826(3) 0.3786(3) 0.4449(2) 0.0232(3) Uani 1 1 d . . . . .
H47 H 0.7196 0.3318 0.4522 0.028 Uiso 1 1 calc R . . . .
C22 C 0.5029(3) 0.2397(3) 0.5083(2) 0.0222(3) Uani 1 1 d . . . . .
H22 H 0.5696 0.2530 0.5121 0.027 Uiso 1 1 calc R . . . .
C48 C 0.6696(3) 0.4616(3) 0.5023(2) 0.0232(3) Uani 1 1 d . . . . .
H48 H 0.6972 0.4713 0.5488 0.028 Uiso 1 1 calc R . . . .
C49 C 0.6160(3) 0.5288(3) 0.4904(2) 0.0232(3) Uani 1 1 d . . . . .
H49 H 0.6074 0.5855 0.5289 0.028 Uiso 1 1 calc R . . . .
C16 C -0.1598(3) 0.1797(3) 0.3575(2) 0.0249(4) Uani 1 1 d . . . . .
H16 H -0.1842 0.1311 0.3765 0.030 Uiso 1 1 calc R . . . .
C41 C 1.0684(3) 0.4982(3) 0.2423(2) 0.0273(4) Uani 1 1 d . . . . .
H41 H 1.1124 0.5398 0.2790 0.033 Uiso 1 1 calc R . . . .
C73 C 0.6454(3) -0.0382(3) 0.3553(2) 0.0268(9) Uani 1 1 d . . . . .
H73 H 0.6726 -0.0508 0.3954 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4556(3) 0.2362(3) 0.5680(2) 0.0222(3) Uani 1 1 d . . . . .
H23 H 0.4896 0.2453 0.6121 0.027 Uiso 1 1 calc R . . . .
C7 C -0.1566(3) -0.1653(3) 0.1838(2) 0.0278(4) Uani 1 1 d . . . . .
H7 H -0.2133 -0.1718 0.1553 0.033 Uiso 1 1 calc R . . . .
C29 C 0.3356(4) 0.7395(4) 0.3052(3) 0.0407(5) Uani 1 1 d . . . . .
C17 C -0.1957(3) 0.1805(3) 0.2914(2) 0.0249(4) Uani 1 1 d . . . . .
H17 H -0.2446 0.1322 0.2650 0.030 Uiso 1 1 calc R . . . .
C8 C -0.0964(3) -0.2362(3) 0.1652(3) 0.0278(4) Uani 1 1 d . . . . .
H8 H -0.1116 -0.2915 0.1237 0.033 Uiso 1 1 calc R . . . .
C42 C 1.0906(3) 0.4084(3) 0.2018(2) 0.0273(4) Uani 1 1 d . . . . .
H42 H 1.1499 0.3884 0.2100 0.033 Uiso 1 1 calc R . . . .
C43 C 1.0259(3) 0.3470(3) 0.1488(2) 0.0273(4) Uani 1 1 d . . . . .
H43 H 1.0404 0.2844 0.1214 0.033 Uiso 1 1 calc R . . . .
C34 C 0.2841(4) 0.7344(4) 0.3629(3) 0.0407(5) Uani 1 1 d . . . . .
H34 H 0.2510 0.6745 0.3617 0.049 Uiso 1 1 calc R . . . .
C28 C 0.3388(3) 0.6517(3) 0.2405(3) 0.0316(10) Uani 1 1 d . . . . .
H28A H 0.2741 0.6275 0.2187 0.038 Uiso 1 1 calc R . . . .
H28B H 0.3765 0.6699 0.2048 0.038 Uiso 1 1 calc R . . . .
C6 C -0.1340(3) -0.0845(3) 0.2441(2) 0.0278(4) Uani 1 1 d . . . . .
H6 H -0.1749 -0.0351 0.2568 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3837(4) 0.8273(4) 0.3071(3) 0.0407(5) Uani 1 1 d . . . . .
H30 H 0.4181 0.8315 0.2677 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2811(4) 0.8164(4) 0.4216(3) 0.0407(5) Uani 1 1 d . . . . .
H33 H 0.2455 0.8136 0.4607 0.049 Uiso 1 1 calc R . . . .
C32 C 0.3313(3) 0.9036(4) 0.4226(3) 0.0407(5) Uani 1 1 d . . . . .
H32 H 0.3302 0.9600 0.4631 0.049 Uiso 1 1 calc R . . . .
C31 C 0.3813(4) 0.9088(4) 0.3670(3) 0.0407(5) Uani 1 1 d . . . . .
H31 H 0.4151 0.9687 0.3688 0.049 Uiso 1 1 calc R . . . .
Br2 Br 0.56455(5) 0.63350(4) 0.12351(3) 0.05503(17) Uani 1 1 d . . . . .
Br3 Br 0.05144(3) 0.17414(3) 0.54417(2) 0.02988(11) Uani 1 1 d . . . . .
O6 O 0.1977(3) 0.2861(2) 0.6943(2) 0.0311(7) Uani 1 1 d . . . . .
O5 O 0.0484(3) 0.4066(3) 0.5792(2) 0.0511(7) Uani 1 1 d . . . . .
H5A H 0.0384 0.3480 0.5763 0.077 Uiso 1 1 calc GR . . . .
C76 C 0.1449(4) 0.4383(5) 0.5948(4) 0.0544(11) Uani 1 1 d . . . . .
H76A H 0.1605 0.4523 0.6461 0.082 Uiso 1 1 calc GR . . . .
H76B H 0.1601 0.4972 0.5824 0.082 Uiso 1 1 calc GR . . . .
H76C H 0.1816 0.3876 0.5670 0.082 Uiso 1 1 calc GR . . . .
O9 O 0.4887(3) 0.4021(3) 0.0541(2) 0.0501(10) Uani 1 1 d . . . . .
H9A H 0.5096 0.4622 0.0774 0.075 Uiso 1 1 d G . . . .
H9B H 0.4661 0.3975 0.0116 0.075 Uiso 1 1 d G . . . .
O7 O 0.1490(3) -0.0300(4) 0.5289(3) 0.0511(11) Uani 1 1 d . . . . .
O8 O 0.3245(3) 0.2390(3) -0.0464(2) 0.0511(7) Uani 1 1 d . . . . .
H8A H 0.3598 0.2707 -0.0661 0.077 Uiso 1 1 calc GR . . . .
C77 C 0.2719(4) 0.2989(5) -0.0012(4) 0.0544(11) Uani 1 1 d . . . . .
H77A H 0.2724 0.3592 -0.0124 0.082 Uiso 1 1 calc GR . . . .
H77B H 0.2979 0.3133 0.0481 0.082 Uiso 1 1 calc GR . . . .
H77C H 0.2070 0.2678 -0.0061 0.082 Uiso 1 1 calc GR . . . .
C63 C 0.3218(3) -0.2707(3) 0.0109(2) 0.0239(9) Uani 1 1 d . . . . .
H63A H 0.3744 -0.3070 -0.0106 0.029 Uiso 1 1 calc R . . . .
H63B H 0.2879 -0.2547 -0.0275 0.029 Uiso 1 1 calc R . . . .
H6A H 0.189(4) 0.254(4) 0.718(3) 0.040(17) Uiso 1 1 d . . . . .
H6B H 0.164(4) 0.256(5) 0.658(4) 0.046(18) Uiso 1 1 d . . . . .
H7A H 0.128(3) 0.021(4) 0.540(3) 0.018(12) Uiso 1 1 d . . . . .
H7B H 0.101(7) -0.070(7) 0.514(5) 0.10(3) Uiso 1 1 d . . . . .
C64 C 0.2555(3) -0.3355(3) 0.0372(2) 0.0233(8) Uani 1 1 d . U . . .
C65 C 0.1617(4) -0.3202(4) 0.0431(3) 0.0521(15) Uani 1 1 d . U . . .
H65 H 0.1416 -0.2638 0.0362 0.062 Uiso 1 1 calc R . . . .
C69 C 0.2826(4) -0.4140(5) 0.0511(4) 0.0592(18) Uani 1 1 d . U . . .
H69 H 0.3465 -0.4270 0.0481 0.071 Uiso 1 1 calc R . . . .
C66 C 0.0973(5) -0.3845(6) 0.0588(4) 0.078(2) Uani 1 1 d . U . . .
H66 H 0.0326 -0.3743 0.0594 0.094 Uiso 1 1 calc R . . . .
C67 C 0.1235(7) -0.4603(8) 0.0730(4) 0.093(3) Uani 1 1 d . U . . .
H67 H 0.0783 -0.5034 0.0851 0.112 Uiso 1 1 calc R . . . .
C68 C 0.2143(7) -0.4765(7) 0.0702(5) 0.100(3) Uani 1 1 d . U . . .
H68 H 0.2332 -0.5307 0.0812 0.120 Uiso 1 1 calc R . . . .
C54 C 0.8869(3) -0.0075(3) 0.0498(2) 0.0233(9) Uani 1 1 d . . . . .
C55 C 0.9170(3) -0.0989(4) 0.0197(3) 0.0351(11) Uani 1 1 d . . . . .
H55 H 0.8836 -0.1436 -0.0220 0.042 Uiso 1 1 calc R . . . .
C59 C 0.9349(3) 0.0570(4) 0.1101(3) 0.0398(12) Uani 1 1 d . . . . .
H59 H 0.9152 0.1193 0.1314 0.048 Uiso 1 1 calc R . . . .
C57 C 1.0412(4) -0.0623(5) 0.1080(3) 0.0510(16) Uani 1 1 d . . . . .
H57 H 1.0943 -0.0814 0.1279 0.061 Uiso 1 1 calc R . . . .
C56 C 0.9939(4) -0.1252(5) 0.0493(3) 0.0466(15) Uani 1 1 d . . . . .
H56 H 1.0133 -0.1878 0.0283 0.056 Uiso 1 1 calc R . . . .
C58 C 1.0155(4) 0.0290(6) 0.1405(3) 0.0562(18) Uani 1 1 d . . . . .
H58 H 1.0503 0.0725 0.1821 0.067 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 2.6801(6) . ?
Br1 Cu2 2.7543(7) . ?
Cu3 O2 1.963(2) . ?
Cu3 O3 1.962(3) . ?
Cu3 O4 2.239(3) . ?
Cu3 N13 1.962(3) . ?
Cu3 N10 1.969(3) . ?
Cu1 O3 2.006(3) . ?
Cu1 O1 1.982(3) . ?
Cu1 N16 1.974(3) . ?
Cu1 N1 1.965(3) . ?
Cu2 O2 1.991(3) . ?
Cu2 O1 1.962(3) . ?
Cu2 N7 1.959(3) . ?
Cu2 N4 1.978(3) . ?
O2 C35 1.437(4) . ?
O3 C60 1.423(4) . ?
O1 C10 1.432(4) . ?
N16 N17 1.318(4) . ?
N16 C61 1.353(5) . ?
N1 N2 1.321(4) . ?
N1 C1 1.356(5) . ?
N13 N14 1.319(4) . ?
N13 C51 1.354(5) . ?
N7 N8 1.312(5) . ?
N7 C26 1.354(5) . ?
N4 N5 1.325(4) . ?
N4 C11 1.344(5) . ?
N10 N11 1.326(4) . ?
N10 C36 1.351(5) . ?
N5 N6 1.334(4) . ?
N3 N2 1.336(4) . ?
N3 C2 1.346(5) . ?
N3 C3 1.473(5) . ?
N6 C12 1.350(5) . ?
N6 C13 1.482(4) . ?
N15 N14 1.331(4) . ?
N15 C52 1.355(5) . ?
N15 C53 1.480(4) . ?
N18 N17 1.337(4) . ?
N18 C62 1.354(5) . ?
N18 C63 1.469(5) . ?
N12 N11 1.332(4) . ?
N12 C38 1.474(5) . ?
N12 C37 1.359(5) . ?
N9 N8 1.330(5) . ?
N9 C27 1.356(5) . ?
N9 C28 1.479(5) . ?
C51 C60 1.515(5) . ?
C51 C52 1.367(5) . ?
C61 C60 1.509(5) . ?
C61 C62 1.364(5) . ?
C1 C10 1.509(5) . ?
C1 C2 1.361(5) . ?
C10 C11 1.515(5) . ?
C10 C20 1.534(5) . ?
C35 C36 1.512(5) . ?
C35 C26 1.518(5) . ?
C35 C45 1.533(6) . ?
C11 C12 1.374(5) . ?
C36 C37 1.369(5) . ?
C60 C70 1.545(5) . ?
C20 C25 1.392(6) . ?
C20 C21 1.380(6) . ?
C70 C71 1.397(5) . ?
C70 C75 1.387(5) . ?
C3 C4 1.509(6) . ?
C26 C27 1.364(6) . ?
C45 C50 1.380(6) . ?
C45 C46 1.394(6) . ?
C71 C72 1.386(6) . ?
C39 C38 1.511(6) . ?
C39 C40 1.389(6) . ?
C39 C44 1.390(7) . ?
C4 C9 1.385(7) . ?
C4 C5 1.387(6) . ?
C25 C24 1.389(6) . ?
C75 C74 1.387(6) . ?
C50 C49 1.396(6) . ?
C21 C22 1.387(6) . ?
C13 C14 1.509(6) . ?
C46 C47 1.381(6) . ?
C14 C19 1.390(6) . ?
C14 C15 1.390(6) . ?
C24 C23 1.395(6) . ?
C19 C18 1.392(6) . ?
C53 C54 1.504(6) . ?
C74 C73 1.388(6) . ?
C9 C8 1.394(6) . ?
C5 C6 1.388(6) . ?
C15 C16 1.392(6) . ?
C18 C17 1.390(6) . ?
C40 C41 1.401(6) . ?
C44 C43 1.390(6) . ?
C72 C73 1.382(6) . ?
C47 C48 1.404(6) . ?
C22 C23 1.390(6) . ?
C48 C49 1.378(6) . ?
C16 C17 1.394(6) . ?
C41 C42 1.376(7) . ?
C7 C8 1.380(6) . ?
C7 C6 1.385(7) . ?
C29 C34 1.395(8) . ?
C29 C28 1.499(7) . ?
C29 C30 1.388(7) . ?
C42 C43 1.388(6) . ?
C34 C33 1.380(8) . ?
C30 C31 1.388(8) . ?
C33 C32 1.399(7) . ?
C32 C31 1.348(8) . ?
O5 C76 1.403(7) . ?
O8 C77 1.342(7) . ?
C63 C64 1.499(6) . ?
C64 C65 1.382(7) . ?
C64 C69 1.356(7) . ?
C65 C66 1.368(9) . ?
C69 C68 1.417(9) . ?
C66 C67 1.318(13) . ?
C67 C68 1.340(14) . ?
C54 C55 1.395(6) . ?
C54 C59 1.370(7) . ?
C55 C56 1.374(7) . ?
C59 C58 1.437(8) . ?
C57 C56 1.338(9) . ?
C57 C58 1.378(10) . ?

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
Cu1 Br1 Cu2 71.775(19) . . ?
O2 Cu3 O4 100.36(11) . . ?
O2 Cu3 N10 82.94(11) . . ?
O3 Cu3 O2 93.23(10) . . ?
O3 Cu3 O4 98.68(11) . . ?
O3 Cu3 N10 167.70(12) . . ?
N13 Cu3 O2 163.03(12) . . ?
N13 Cu3 O3 82.41(12) . . ?
N13 Cu3 O4 96.51(12) . . ?
N13 Cu3 N10 97.86(13) . . ?
N10 Cu3 O4 93.51(12) . . ?
O3 Cu1 Br1 97.37(7) . . ?
O1 Cu1 Br1 87.08(8) . . ?
O1 Cu1 O3 95.07(10) . . ?
N16 Cu1 Br1 106.85(9) . . ?
N16 Cu1 O3 80.78(11) . . ?
N16 Cu1 O1 165.81(12) . . ?
N1 Cu1 Br1 107.99(9) . . ?
N1 Cu1 O3 154.17(12) . . ?
N1 Cu1 O1 81.71(12) . . ?
N1 Cu1 N16 96.08(13) . . ?
O2 Cu2 Br1 102.01(8) . . ?
O1 Cu2 Br1 85.41(8) . . ?
O1 Cu2 O2 95.24(10) . . ?
O1 Cu2 N4 82.80(12) . . ?
N7 Cu2 Br1 106.19(10) . . ?
N7 Cu2 O2 81.34(12) . . ?
N7 Cu2 O1 168.33(13) . . ?
N7 Cu2 N4 97.17(13) . . ?
N4 Cu2 Br1 94.74(9) . . ?
N4 Cu2 O2 162.94(12) . . ?
Cu3 O2 Cu2 129.15(13) . . ?
C35 O2 Cu3 116.1(2) . . ?
C35 O2 Cu2 110.8(2) . . ?
Cu3 O3 Cu1 133.67(13) . . ?
C60 O3 Cu3 116.1(2) . . ?
C60 O3 Cu1 109.6(2) . . ?
Cu2 O1 Cu1 107.76(12) . . ?
C10 O1 Cu1 117.1(2) . . ?
C10 O1 Cu2 115.6(2) . . ?
N17 N16 Cu1 136.4(2) . . ?
N17 N16 C61 110.5(3) . . ?
C61 N16 Cu1 112.8(2) . . ?
N2 N1 Cu1 133.2(3) . . ?
N2 N1 C1 110.9(3) . . ?
C1 N1 Cu1 115.5(3) . . ?
N14 N13 Cu3 134.5(3) . . ?
N14 N13 C51 110.7(3) . . ?
C51 N13 Cu3 114.8(2) . . ?
N8 N7 Cu2 134.1(3) . . ?
N8 N7 C26 111.3(3) . . ?
C26 N7 Cu2 113.7(2) . . ?
N5 N4 Cu2 135.5(3) . . ?
N5 N4 C11 111.0(3) . . ?
C11 N4 Cu2 113.4(2) . . ?
N11 N10 Cu3 135.1(2) . . ?
N11 N10 C36 110.5(3) . . ?
C36 N10 Cu3 114.5(2) . . ?
N4 N5 N6 105.0(3) . . ?
N2 N3 C2 112.3(3) . . ?
N2 N3 C3 119.5(3) . . ?
C2 N3 C3 128.2(3) . . ?
N5 N6 C12 112.4(3) . . ?
N5 N6 C13 120.4(3) . . ?
C12 N6 C13 127.1(3) . . ?
N14 N15 C52 112.2(3) . . ?
N14 N15 C53 119.2(3) . . ?
C52 N15 C53 128.5(3) . . ?
N17 N18 C62 112.0(3) . . ?
N17 N18 C63 121.5(3) . . ?
C62 N18 C63 126.1(3) . . ?
N16 N17 N18 105.4(3) . . ?
N1 N2 N3 104.8(3) . . ?
N11 N12 C38 119.6(3) . . ?
N11 N12 C37 112.1(3) . . ?
C37 N12 C38 128.3(3) . . ?
N13 N14 N15 105.3(3) . . ?
N10 N11 N12 105.5(3) . . ?
N8 N9 C27 112.6(3) . . ?
N8 N9 C28 119.5(3) . . ?
C27 N9 C28 127.9(4) . . ?
N7 N8 N9 104.9(3) . . ?
N13 C51 C60 116.6(3) . . ?
N13 C51 C52 107.5(3) . . ?
C52 C51 C60 135.9(3) . . ?
N16 C61 C60 116.1(3) . . ?
N16 C61 C62 107.8(3) . . ?
C62 C61 C60 136.0(3) . . ?
N1 C1 C10 117.0(3) . . ?
N1 C1 C2 107.1(3) . . ?
C2 C1 C10 135.8(3) . . ?
O1 C10 C1 108.2(3) . . ?
O1 C10 C11 107.6(3) . . ?
O1 C10 C20 110.9(3) . . ?
C1 C10 C11 108.3(3) . . ?
C1 C10 C20 111.5(3) . . ?
C11 C10 C20 110.2(3) . . ?
O2 C35 C36 108.8(3) . . ?
O2 C35 C26 105.6(3) . . ?
O2 C35 C45 109.7(3) . . ?
C36 C35 C26 108.5(3) . . ?
C36 C35 C45 108.4(3) . . ?
C26 C35 C45 115.7(3) . . ?
N4 C11 C10 118.2(3) . . ?
N4 C11 C12 107.3(3) . . ?
C12 C11 C10 134.5(4) . . ?
N3 C2 C1 104.9(3) . . ?
N6 C12 C11 104.3(3) . . ?
N10 C36 C35 117.4(3) . . ?
N10 C36 C37 107.7(3) . . ?
C37 C36 C35 134.9(3) . . ?
O3 C60 C51 108.3(3) . . ?
O3 C60 C61 107.0(3) . . ?
O3 C60 C70 111.1(3) . . ?
C51 C60 C70 109.4(3) . . ?
C61 C60 C51 110.8(3) . . ?
C61 C60 C70 110.2(3) . . ?
N15 C52 C51 104.3(3) . . ?
C25 C20 C10 119.9(4) . . ?
C21 C20 C10 120.8(4) . . ?
C21 C20 C25 119.2(4) . . ?
C71 C70 C60 119.4(3) . . ?
C75 C70 C60 121.2(3) . . ?
C75 C70 C71 119.4(4) . . ?
N3 C3 C4 111.3(3) . . ?
N7 C26 C35 115.9(3) . . ?
N7 C26 C27 107.2(3) . . ?
C27 C26 C35 136.6(4) . . ?
C50 C45 C35 123.3(4) . . ?
C50 C45 C46 119.2(4) . . ?
C46 C45 C35 117.4(3) . . ?
N18 C62 C61 104.3(3) . . ?
C72 C71 C70 119.7(4) . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 C44 119.0(4) . . ?
C44 C39 C38 120.5(4) . . ?
C9 C4 C3 120.3(4) . . ?
C9 C4 C5 119.4(4) . . ?
C5 C4 C3 120.3(4) . . ?
C24 C25 C20 120.6(4) . . ?
C70 C75 C74 120.4(4) . . ?
C45 C50 C49 120.1(4) . . ?
C20 C21 C22 120.5(4) . . ?
N6 C13 C14 109.8(3) . . ?
N12 C38 C39 112.7(3) . . ?
N12 C37 C36 104.3(3) . . ?
C47 C46 C45 120.9(4) . . ?
C19 C14 C13 120.2(4) . . ?
C19 C14 C15 119.3(4) . . ?
C15 C14 C13 120.5(4) . . ?
C25 C24 C23 120.0(4) . . ?
C14 C19 C18 120.5(4) . . ?
N15 C53 C54 111.6(3) . . ?
C75 C74 C73 120.3(4) . . ?
C4 C9 C8 120.1(4) . . ?
C4 C5 C6 120.4(4) . . ?
C14 C15 C16 120.7(4) . . ?
C17 C18 C19 119.9(4) . . ?
C39 C40 C41 120.0(4) . . ?
N9 C27 C26 104.1(4) . . ?
C43 C44 C39 120.8(4) . . ?
C73 C72 C71 120.9(4) . . ?
C46 C47 C48 119.9(4) . . ?
C21 C22 C23 120.5(4) . . ?
C49 C48 C47 119.1(4) . . ?
C48 C49 C50 120.9(4) . . ?
C15 C16 C17 119.6(4) . . ?
C42 C41 C40 120.5(4) . . ?
C72 C73 C74 119.3(4) . . ?
C22 C23 C24 119.1(4) . . ?
C8 C7 C6 119.7(4) . . ?
C34 C29 C28 120.9(5) . . ?
C30 C29 C34 119.7(5) . . ?
C30 C29 C28 119.3(5) . . ?
C18 C17 C16 120.0(4) . . ?
C7 C8 C9 120.3(4) . . ?
C41 C42 C43 119.8(4) . . ?
C42 C43 C44 119.9(4) . . ?
C33 C34 C29 120.0(5) . . ?
N9 C28 C29 111.8(4) . . ?
C7 C6 C5 120.1(4) . . ?
C29 C30 C31 119.6(6) . . ?
C34 C33 C32 119.1(6) . . ?
C31 C32 C33 121.1(5) . . ?
C32 C31 C30 120.5(5) . . ?
N18 C63 C64 115.1(3) . . ?
C65 C64 C63 120.0(5) . . ?
C69 C64 C63 122.2(5) . . ?
C69 C64 C65 117.6(5) . . ?
C66 C65 C64 121.4(7) . . ?
C64 C69 C68 119.1(7) . . ?
C67 C66 C65 121.0(8) . . ?
C66 C67 C68 119.7(7) . . ?
C67 C68 C69 121.0(8) . . ?
C55 C54 C53 118.2(4) . . ?
C59 C54 C53 122.4(4) . . ?
C59 C54 C55 119.4(4) . . ?
C56 C55 C54 121.2(5) . . ?
C54 C59 C58 119.1(6) . . ?
C56 C57 C58 122.3(5) . . ?
C57 C56 C55 119.6(6) . . ?
C57 C58 C59 118.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

