# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_MCCU44BP
_database_code_depnum_ccdc_archive 'CCDC 1534186'
_audit_update_record             
;
2017-04-13 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_MCCU44BP            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few spots at larger Bragg's angles.Despite of long exposure times, the crystal did not exhibit observable intensity to a higher resolution.  The situation did not improve even after recrystallisation and full  set of fresh data collection.The data were collected to a completeness  that allows for confirmation of the structure. 
;
_vrf_REFNR01_MCCU44BP            
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few spots at larger Bragg's angles. The situation did not improve even  after  recrystallization and fresh data collection.
;
_vrf_PLAT035_MCCU44BP            
;
PROBLEM: _chemical_absolute_configuration info  Not given     Please Do !
RESPONSE: There are two types of chirality in the structures. Such as  the model has Chirality 'R' at N1 and 'S' at N3.
;
_vrf_PLAT090_MCCU44BP            
;
PROBLEM: Poor Data / Parameter Ratio (Zmax &gt; 18) ........       4.01 Note
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few spots at larger angles.
;
_vrf_PLAT341_MCCU44BP            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01873 Ang.
RESPONSE: We tried our best to collect the diffraction data and refine the structure. Still, the weak diffractions and a large number of nonmetalllic atoms result in low Bond Precision on C-C Bonds.
;
# Added during the CSD deposition process: Thursday 13 April 2017 09:09 AM
# end Validation Reply Form

_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(C42 H49 Cu N7 O4), 4(Cl O4), 2(C1.50 H3 N0.50)'
_chemical_formula_sum            'C87 H104 Cl4 Cu2 N15 O24'
_chemical_formula_weight         2012.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.300(3)
_cell_length_b                   18.907(4)
_cell_length_c                   19.051(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4790.7(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.09
_cell_measurement_theta_min      2.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0827 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7544.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2098
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.495
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19974
_diffrn_reflns_point_group_measured_fraction_full 0.482
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.537
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.495
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.466
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3749
_reflns_number_total             4170
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1494 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+7.8986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C2(0.5) N10(0.5)
3.a Ternary CH refined with riding coordinates:
 N5(HI), N4(HJ), N3(HK)
3.b Secondary CH2 refined with riding coordinates:
 C18(HO,HP), C4AA(HU,HV), C33(H0AA,H1AA), C34(H2AA,H3AA), C36(H4AA,H5AA),
 C38(H6AA,H7AA), C40(H0BA,H1BA), C39(H2BA,H3BA), C44(H8BA,H9BA), C43(H0CA,H1CA)
3.c Aromatic/amide H refined with riding coordinates:
 C5AA(H), C6AA(HA), C5(HB), C11(HC), C1(HD), C3AA(HE), C2AA(HL), C0AA(HM),
 C1AA(HN), C24(HQ), C25(HR), C22(HS), C21(HT), C45(HW), C27(HX), C29(HY),
 C31(HZ), N6(H8AA), N7(H9AA), C41(H4BA)
3.d Idealised Me refined as rotating group:
 C4(HF,HG,HH), C42(H5BA,H6BA,H7BA), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49094(11) 0.61700(7) 0.33459(7) 0.0574(5) Uani 1 1 d . . . . .
N1 N 0.4988(8) 0.6147(4) 0.4443(4) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.6305(7) 0.5817(4) 0.3461(5) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.5326(9) 0.5976(8) 0.5885(6) 0.074(4) Uani 1 1 d . . . . .
C6 C 0.5875(9) 0.5868(6) 0.4674(6) 0.048(3) Uani 1 1 d . . . . .
C5AA C 0.7502(9) 0.5346(5) 0.4250(6) 0.048(3) Uani 1 1 d . . . . .
H H 0.7700 0.5258 0.4710 0.057 Uiso 1 1 calc R . . . .
C6AA C 0.7843(10) 0.5330(6) 0.3020(7) 0.058(3) Uani 1 1 d . . . . .
HA H 0.8256 0.5234 0.2638 0.070 Uiso 1 1 calc R . . . .
C5 C 0.6058(9) 0.5787(6) 0.5398(6) 0.058(3) Uani 1 1 d . . . . .
HB H 0.6670 0.5606 0.5551 0.070 Uiso 1 1 calc R . . . .
C11 C 0.6943(11) 0.5645(6) 0.2927(7) 0.060(3) Uani 1 1 d . . . . .
HC H 0.6745 0.5752 0.2471 0.072 Uiso 1 1 calc R . . . .
C7 C 0.6594(9) 0.5662(5) 0.4121(6) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.4305(9) 0.6327(6) 0.4918(7) 0.057(3) Uani 1 1 d . . . . .
HD H 0.3698 0.6513 0.4761 0.069 Uiso 1 1 calc R . . . .
C9 C 0.8141(9) 0.5152(5) 0.3689(8) 0.056(4) Uani 1 1 d . . . . .
C3AA C 0.4443(10) 0.6252(7) 0.5643(6) 0.064(3) Uani 1 1 d . . . . .
HE H 0.3940 0.6387 0.5954 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5472(11) 0.5871(9) 0.6666(6) 0.123(6) Uani 1 1 d . . . . .
HF H 0.5797 0.6279 0.6862 0.184 Uiso 1 1 calc GR . . . .
HG H 0.5883 0.5461 0.6745 0.184 Uiso 1 1 calc GR . . . .
HH H 0.4830 0.5805 0.6887 0.184 Uiso 1 1 calc GR . . . .
N5 N 0.4468(9) 0.5211(6) 0.2904(5) 0.078(3) Uani 1 1 d . . . . .
HI H 0.5033 0.5025 0.2629 0.094 Uiso 1 1 calc R . . . .
N4 N 0.3462(7) 0.6451(5) 0.3172(6) 0.073(3) Uani 1 1 d . . . . .
HJ H 0.3120 0.6419 0.3626 0.087 Uiso 1 1 calc R . . . .
N3 N 0.5291(7) 0.7122(5) 0.2842(5) 0.065(3) Uani 1 1 d . . . . .
HK H 0.5758 0.7007 0.2461 0.078 Uiso 1 1 calc R . . . .
C13 C 0.6504(10) 0.3725(6) 0.4603(6) 0.050(3) Uani 1 1 d . . . . .
C2AA C 0.4920(11) 0.4290(6) 0.4549(8) 0.069(3) Uani 1 1 d . . . . .
HL H 0.4362 0.4479 0.4776 0.083 Uiso 1 1 calc R . . . .
C0AA C 0.6568(9) 0.3728(6) 0.3879(7) 0.052(3) Uani 1 1 d . . . . .
HM H 0.7122 0.3532 0.3653 0.062 Uiso 1 1 calc R . . . .
O13 O 0.7348(6) 0.3434(4) 0.4938(4) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.4966(10) 0.4322(5) 0.3818(7) 0.059(3) Uani 1 1 d . . . . .
C1AA C 0.5672(10) 0.3986(7) 0.4945(7) 0.065(4) Uani 1 1 d . . . . .
HN H 0.5618 0.3959 0.5431 0.078 Uiso 1 1 calc R . . . .
C18 C 0.4127(9) 0.4657(7) 0.3382(8) 0.079(4) Uani 1 1 d . . . . .
HO H 0.3799 0.4289 0.3110 0.095 Uiso 1 1 calc R . . . .
HP H 0.3630 0.4856 0.3698 0.095 Uiso 1 1 calc R . . . .
O1 O 0.9449(7) 0.6784(5) 0.4425(4) 0.079(3) Uani 1 1 d . . . . .
C24 C 0.7786(11) 0.7173(6) 0.4542(7) 0.065(4) Uani 1 1 d . . . . .
HQ H 0.7853 0.7114 0.5024 0.078 Uiso 1 1 calc R . . . .
C20 C 0.6759(11) 0.7505(6) 0.3552(8) 0.068(4) Uani 1 1 d . . . . .
C25 C 0.6886(11) 0.7403(6) 0.4247(9) 0.065(4) Uani 1 1 d . . . . .
HR H 0.6345 0.7491 0.4544 0.078 Uiso 1 1 calc R . . . .
C22 C 0.8485(11) 0.7169(7) 0.3374(7) 0.071(4) Uani 1 1 d . . . . .
HS H 0.9023 0.7099 0.3070 0.085 Uiso 1 1 calc R . . . .
C23 C 0.8591(10) 0.7033(6) 0.4081(8) 0.061(3) Uani 1 1 d . . . . .
C21 C 0.7598(13) 0.7402(7) 0.3128(8) 0.079(4) Uani 1 1 d . . . . .
HT H 0.7542 0.7500 0.2651 0.095 Uiso 1 1 calc R . . . .
C4AA C 0.5741(10) 0.7718(7) 0.3252(8) 0.082(4) Uani 1 1 d . . . . .
HU H 0.5291 0.7849 0.3632 0.098 Uiso 1 1 calc R . . . .
HV H 0.5822 0.8127 0.2949 0.098 Uiso 1 1 calc R . . . .
C32 C 1.0983(11) 0.3606(7) 0.5493(6) 0.065(4) Uani 1 1 d . . . . .
C45 C 1.2750(10) 0.3862(10) 0.5694(8) 0.094(5) Uani 1 1 d . . . . .
HW H 1.3402 0.3706 0.5776 0.113 Uiso 1 1 calc R . . . .
C28 C 1.1581(10) 0.4831(7) 0.5537(6) 0.061(3) Uani 1 1 d . . . . .
C27 C 1.0809(10) 0.4334(7) 0.5474(6) 0.059(3) Uani 1 1 d . . . . .
HX H 1.0153 0.4494 0.5418 0.070 Uiso 1 1 calc R . . . .
C29 C 1.2541(11) 0.4583(8) 0.5646(7) 0.084(4) Uani 1 1 d . . . . .
HY H 1.3066 0.4905 0.5690 0.100 Uiso 1 1 calc R . . . .
C31 C 1.1983(13) 0.3388(8) 0.5617(8) 0.085(4) Uani 1 1 d . . . . .
HZ H 1.2123 0.2907 0.5647 0.102 Uiso 1 1 calc R . . . .
C33 C 1.0196(10) 0.3022(6) 0.5428(7) 0.069(4) Uani 1 1 d . . . . .
H0AA H 1.0372 0.2727 0.5030 0.083 Uiso 1 1 calc R . . . .
H1AA H 1.0231 0.2728 0.5844 0.083 Uiso 1 1 calc R . . . .
C35 C 0.8542(11) 0.3340(6) 0.5882(9) 0.064(3) Uani 1 1 d . . . . .
C34 C 1.1397(9) 0.5597(6) 0.5589(6) 0.058(3) Uani 1 1 d . . . . .
H2AA H 1.2043 0.5835 0.5573 0.070 Uiso 1 1 calc R . . . .
H3AA H 1.1109 0.5691 0.6047 0.070 Uiso 1 1 calc R . . . .
C37 C 1.1076(11) 0.6222(8) 0.4453(7) 0.069(4) Uani 1 1 d . . . . .
C36 C 0.7460(10) 0.3500(6) 0.5676(7) 0.067(4) Uani 1 1 d . . . . .
H4AA H 0.7009 0.3174 0.5912 0.081 Uiso 1 1 calc R . . . .
H5AA H 0.7286 0.3977 0.5820 0.081 Uiso 1 1 calc R . . . .
C38 C 1.0325(9) 0.6623(7) 0.4021(7) 0.070(4) Uani 1 1 d . . . . .
H6AA H 1.0627 0.7059 0.3855 0.084 Uiso 1 1 calc R . . . .
H7AA H 1.0136 0.6344 0.3616 0.084 Uiso 1 1 calc R . . . .
N6 N 0.9157(8) 0.3256(5) 0.5340(6) 0.063(3) Uani 1 1 d . . . . .
H8AA H 0.8938 0.3342 0.4924 0.075 Uiso 1 1 calc R . . . .
N7 N 1.0737(7) 0.5928(5) 0.5055(6) 0.063(3) Uani 1 1 d . . . . .
H9AA H 1.0100 0.5934 0.5133 0.075 Uiso 1 1 calc R . . . .
O2 O 1.1957(7) 0.6162(7) 0.4259(5) 0.104(3) Uani 1 1 d . . . . .
O3 O 0.8773(8) 0.3300(5) 0.6499(5) 0.094(3) Uani 1 1 d . . . . .
C40 C 0.4294(10) 0.7361(8) 0.2503(7) 0.088(5) Uani 1 1 d . . . . .
H0BA H 0.4327 0.7863 0.2398 0.105 Uiso 1 1 calc R . . . .
H1BA H 0.4192 0.7108 0.2066 0.105 Uiso 1 1 calc R . . . .
C39 C 0.3459(14) 0.7225(8) 0.2972(9) 0.110(6) Uani 1 1 d . . . . .
H2BA H 0.2831 0.7344 0.2742 0.131 Uiso 1 1 calc R . . . .
H3BA H 0.3522 0.7515 0.3390 0.131 Uiso 1 1 calc R . . . .
C41 C 0.5794(10) 0.4029(5) 0.3496(6) 0.060(3) Uani 1 1 d . . . . .
H4BA H 0.5834 0.4032 0.3009 0.072 Uiso 1 1 calc R . . . .
C42 C 0.9132(9) 0.4759(7) 0.3814(7) 0.078(4) Uani 1 1 d . . . . .
H5BA H 0.9181 0.4368 0.3494 0.117 Uiso 1 1 calc GR . . . .
H6BA H 0.9151 0.4586 0.4288 0.117 Uiso 1 1 calc GR . . . .
H7BA H 0.9685 0.5076 0.3739 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8630(2) 0.56759(18) 0.63971(16) 0.0619(9) Uani 1 1 d . . . . .
O7 O 0.9567(6) 0.5543(5) 0.6731(5) 0.093(3) Uani 1 1 d . . . . .
O4 O 0.8769(8) 0.6101(8) 0.5807(6) 0.155(5) Uani 1 1 d . . . . .
O6 O 0.8028(9) 0.6055(7) 0.6892(6) 0.134(4) Uani 1 1 d . . . . .
O5 O 0.8101(10) 0.5070(6) 0.6257(8) 0.159(6) Uani 1 1 d . . . . .
C44 C 0.3657(12) 0.5450(9) 0.2398(7) 0.105(6) Uani 1 1 d . . . . .
H8BA H 0.3969 0.5669 0.1992 0.126 Uiso 1 1 calc R . . . .
H9BA H 0.3283 0.5041 0.2236 0.126 Uiso 1 1 calc R . . . .
C43 C 0.2978(10) 0.5943(8) 0.2718(8) 0.082(4) Uani 1 1 d . . . . .
H0CA H 0.2485 0.5682 0.2989 0.098 Uiso 1 1 calc R . . . .
H1CA H 0.2622 0.6195 0.2351 0.098 Uiso 1 1 calc R . . . .
Cl2 Cl 0.4538(3) 0.2542(2) 0.6726(2) 0.0850(11) Uani 1 1 d . . . . .
O9 O 0.3969(13) 0.2266(9) 0.6215(8) 0.218(8) Uani 1 1 d . . . . .
O11 O 0.5056(17) 0.3056(13) 0.6496(12) 0.305(14) Uani 1 1 d . . . . .
O10 O 0.4038(14) 0.2845(14) 0.7240(10) 0.265(12) Uani 1 1 d . . . . .
O0AA O 0.515(2) 0.2070(12) 0.7026(10) 0.284(12) Uani 1 1 d . . . . .
C19 C 0.180(2) 0.3759(15) 0.3674(15) 0.231(12) Uiso 1 1 d . . . . .
H19A H 0.2309 0.3399 0.3652 0.346 Uiso 1 1 calc GR . . A .
H19B H 0.1169 0.3548 0.3797 0.346 Uiso 1 1 calc GR . . A .
H19C H 0.1983 0.4104 0.4021 0.346 Uiso 1 1 calc GR . . A .
C2 C 0.171(3) 0.4100(18) 0.299(2) 0.105(11) Uiso 0.5 1 d . . P B 1
N10 N 0.184(3) 0.422(2) 0.249(2) 0.176(15) Uiso 0.5 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.093(8) . ?
Cu1 N2 1.985(9) . ?
Cu1 N5 2.084(10) . ?
Cu1 N4 2.024(9) . ?
Cu1 N3 2.103(9) . ?
N1 C6 1.365(13) . ?
N1 C1 1.327(13) . ?
N2 C11 1.364(14) . ?
N2 C7 1.348(13) . ?
C3 C5 1.392(15) . ?
C3 C3AA 1.365(16) . ?
C3 C4 1.513(17) . ?
C6 C5 1.409(15) . ?
C6 C7 1.476(15) . ?
C5AA H 0.9300 . ?
C5AA C7 1.369(15) . ?
C5AA C9 1.412(15) . ?
C6AA HA 0.9300 . ?
C6AA C11 1.349(16) . ?
C6AA C9 1.376(16) . ?
C5 HB 0.9300 . ?
C11 HC 0.9300 . ?
C1 HD 0.9300 . ?
C1 C3AA 1.399(16) . ?
C9 C42 1.532(16) . ?
C3AA HE 0.9300 . ?
C4 HF 0.9600 . ?
C4 HG 0.9600 . ?
C4 HH 0.9600 . ?
N5 HI 0.9800 . ?
N5 C18 1.460(17) . ?
N5 C44 1.516(15) . ?
N4 HJ 0.9800 . ?
N4 C39 1.512(17) . ?
N4 C43 1.445(15) . ?
N3 HK 0.9800 . ?
N3 C4AA 1.497(15) . ?
N3 C40 1.541(15) . ?
C13 C0AA 1.382(14) . ?
C13 O13 1.403(13) . ?
C13 C1AA 1.376(15) . ?
C2AA HL 0.9300 . ?
C2AA C17 1.395(16) . ?
C2AA C1AA 1.378(16) . ?
C0AA HM 0.9300 . ?
C0AA C41 1.384(15) . ?
O13 C36 1.419(14) . ?
C17 C18 1.529(16) . ?
C17 C41 1.377(16) . ?
C1AA HN 0.9300 . ?
C18 HO 0.9700 . ?
C18 HP 0.9700 . ?
O1 C23 1.399(14) . ?
O1 C38 1.429(13) . ?
C24 HQ 0.9300 . ?
C24 C25 1.392(18) . ?
C24 C23 1.410(17) . ?
C20 C25 1.348(17) . ?
C20 C21 1.392(18) . ?
C20 C4AA 1.524(17) . ?
C25 HR 0.9300 . ?
C22 HS 0.9300 . ?
C22 C23 1.377(17) . ?
C22 C21 1.345(17) . ?
C21 HT 0.9300 . ?
C4AA HU 0.9700 . ?
C4AA HV 0.9700 . ?
C32 C27 1.396(16) . ?
C32 C31 1.412(18) . ?
C32 C33 1.527(17) . ?
C45 HW 0.9300 . ?
C45 C29 1.394(19) . ?
C45 C31 1.366(19) . ?
C28 C27 1.398(16) . ?
C28 C29 1.376(17) . ?
C28 C34 1.472(16) . ?
C27 HX 0.9300 . ?
C29 HY 0.9300 . ?
C31 HZ 0.9300 . ?
C33 H0AA 0.9700 . ?
C33 H1AA 0.9700 . ?
C33 N6 1.460(15) . ?
C35 C36 1.522(17) . ?
C35 N6 1.328(16) . ?
C35 O3 1.218(15) . ?
C34 H2AA 0.9700 . ?
C34 H3AA 0.9700 . ?
C34 N7 1.483(14) . ?
C37 C38 1.500(16) . ?
C37 N7 1.350(15) . ?
C37 O2 1.234(14) . ?
C36 H4AA 0.9700 . ?
C36 H5AA 0.9700 . ?
C38 H6AA 0.9700 . ?
C38 H7AA 0.9700 . ?
N6 H8AA 0.8600 . ?
N7 H9AA 0.8600 . ?
C40 H0BA 0.9700 . ?
C40 H1BA 0.9700 . ?
C40 C39 1.448(19) . ?
C39 H2BA 0.9700 . ?
C39 H3BA 0.9700 . ?
C41 H4BA 0.9300 . ?
C42 H5BA 0.9600 . ?
C42 H6BA 0.9600 . ?
C42 H7BA 0.9600 . ?
Cl1 O7 1.423(8) . ?
Cl1 O4 1.394(10) . ?
Cl1 O6 1.430(11) . ?
Cl1 O5 1.370(11) . ?
C44 H8BA 0.9700 . ?
C44 H9BA 0.9700 . ?
C44 C43 1.434(17) . ?
C43 H0CA 0.9700 . ?
C43 H1CA 0.9700 . ?
Cl2 O9 1.339(12) . ?
Cl2 O11 1.270(17) . ?
Cl2 O10 1.314(14) . ?
Cl2 O0AA 1.338(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C2 1.45(4) . ?
C2 N10 1.01(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 117.5(4) . . ?
N2 Cu1 N1 80.5(4) . . ?
N2 Cu1 N5 90.9(4) . . ?
N2 Cu1 N4 174.7(4) . . ?
N2 Cu1 N3 96.5(4) . . ?
N5 Cu1 N1 113.6(4) . . ?
N5 Cu1 N3 128.9(4) . . ?
N4 Cu1 N1 102.5(4) . . ?
N4 Cu1 N5 84.0(4) . . ?
N4 Cu1 N3 85.9(4) . . ?
C6 N1 Cu1 111.9(8) . . ?
C1 N1 Cu1 129.9(8) . . ?
C1 N1 C6 118.1(9) . . ?
C11 N2 Cu1 125.4(9) . . ?
C7 N2 Cu1 116.3(8) . . ?
C7 N2 C11 117.8(10) . . ?
C5 C3 C4 122.1(12) . . ?
C3AA C3 C5 118.3(11) . . ?
C3AA C3 C4 119.6(12) . . ?
N1 C6 C5 120.5(10) . . ?
N1 C6 C7 115.6(10) . . ?
C5 C6 C7 123.9(11) . . ?
C7 C5AA H 119.7 . . ?
C7 C5AA C9 120.6(11) . . ?
C9 C5AA H 119.7 . . ?
C11 C6AA HA 120.5 . . ?
C11 C6AA C9 119.0(12) . . ?
C9 C6AA HA 120.5 . . ?
C3 C5 C6 120.3(11) . . ?
C3 C5 HB 119.9 . . ?
C6 C5 HB 119.9 . . ?
N2 C11 HC 118.0 . . ?
C6AA C11 N2 124.0(11) . . ?
C6AA C11 HC 118.0 . . ?
N2 C7 C6 115.1(10) . . ?
N2 C7 C5AA 120.9(10) . . ?
C5AA C7 C6 124.0(11) . . ?
N1 C1 HD 118.1 . . ?
N1 C1 C3AA 123.9(11) . . ?
C3AA C1 HD 118.1 . . ?
C5AA C9 C42 121.7(13) . . ?
C6AA C9 C5AA 117.6(11) . . ?
C6AA C9 C42 120.6(12) . . ?
C3 C3AA C1 119.0(11) . . ?
C3 C3AA HE 120.5 . . ?
C1 C3AA HE 120.5 . . ?
C3 C4 HF 109.5 . . ?
C3 C4 HG 109.5 . . ?
C3 C4 HH 109.5 . . ?
HF C4 HG 109.5 . . ?
HF C4 HH 109.5 . . ?
HG C4 HH 109.5 . . ?
Cu1 N5 HI 108.2 . . ?
C18 N5 Cu1 117.4(8) . . ?
C18 N5 HI 108.2 . . ?
C18 N5 C44 112.9(12) . . ?
C44 N5 Cu1 101.4(8) . . ?
C44 N5 HI 108.2 . . ?
Cu1 N4 HJ 106.3 . . ?
C39 N4 Cu1 107.3(9) . . ?
C39 N4 HJ 106.3 . . ?
C43 N4 Cu1 110.3(7) . . ?
C43 N4 HJ 106.3 . . ?
C43 N4 C39 119.5(11) . . ?
Cu1 N3 HK 107.5 . . ?
C4AA N3 Cu1 120.2(8) . . ?
C4AA N3 HK 107.5 . . ?
C4AA N3 C40 110.0(10) . . ?
C40 N3 Cu1 103.6(7) . . ?
C40 N3 HK 107.5 . . ?
C0AA C13 O13 114.0(11) . . ?
C1AA C13 C0AA 121.3(12) . . ?
C1AA C13 O13 124.7(11) . . ?
C17 C2AA HL 118.9 . . ?
C1AA C2AA HL 118.9 . . ?
C1AA C2AA C17 122.2(13) . . ?
C13 C0AA HM 120.6 . . ?
C13 C0AA C41 118.8(11) . . ?
C41 C0AA HM 120.6 . . ?
C13 O13 C36 120.0(9) . . ?
C2AA C17 C18 121.9(14) . . ?
C41 C17 C2AA 117.5(12) . . ?
C41 C17 C18 120.6(12) . . ?
C13 C1AA C2AA 118.3(12) . . ?
C13 C1AA HN 120.8 . . ?
C2AA C1AA HN 120.8 . . ?
N5 C18 C17 114.1(10) . . ?
N5 C18 HO 108.7 . . ?
N5 C18 HP 108.7 . . ?
C17 C18 HO 108.7 . . ?
C17 C18 HP 108.7 . . ?
HO C18 HP 107.6 . . ?
C23 O1 C38 119.0(10) . . ?
C25 C24 HQ 121.3 . . ?
C25 C24 C23 117.4(13) . . ?
C23 C24 HQ 121.3 . . ?
C25 C20 C21 116.8(13) . . ?
C25 C20 C4AA 121.2(14) . . ?
C21 C20 C4AA 122.0(14) . . ?
C24 C25 HR 118.4 . . ?
C20 C25 C24 123.3(13) . . ?
C20 C25 HR 118.4 . . ?
C23 C22 HS 120.3 . . ?
C21 C22 HS 120.3 . . ?
C21 C22 C23 119.5(14) . . ?
O1 C23 C24 113.0(13) . . ?
C22 C23 O1 127.2(13) . . ?
C22 C23 C24 119.8(13) . . ?
C20 C21 HT 118.4 . . ?
C22 C21 C20 123.1(14) . . ?
C22 C21 HT 118.4 . . ?
N3 C4AA C20 110.6(10) . . ?
N3 C4AA HU 109.5 . . ?
N3 C4AA HV 109.5 . . ?
C20 C4AA HU 109.5 . . ?
C20 C4AA HV 109.5 . . ?
HU C4AA HV 108.1 . . ?
C27 C32 C31 116.7(13) . . ?
C27 C32 C33 126.7(12) . . ?
C31 C32 C33 116.6(12) . . ?
C29 C45 HW 120.4 . . ?
C31 C45 HW 120.4 . . ?
C31 C45 C29 119.1(13) . . ?
C27 C28 C34 123.1(12) . . ?
C29 C28 C27 117.7(12) . . ?
C29 C28 C34 118.6(13) . . ?
C32 C27 C28 122.6(12) . . ?
C32 C27 HX 118.7 . . ?
C28 C27 HX 118.7 . . ?
C45 C29 HY 119.1 . . ?
C28 C29 C45 121.9(14) . . ?
C28 C29 HY 119.1 . . ?
C32 C31 HZ 119.0 . . ?
C45 C31 C32 121.9(13) . . ?
C45 C31 HZ 119.0 . . ?
C32 C33 H0AA 108.3 . . ?
C32 C33 H1AA 108.3 . . ?
H0AA C33 H1AA 107.4 . . ?
N6 C33 C32 116.0(10) . . ?
N6 C33 H0AA 108.3 . . ?
N6 C33 H1AA 108.3 . . ?
N6 C35 C36 114.0(13) . . ?
O3 C35 C36 120.0(14) . . ?
O3 C35 N6 126.0(13) . . ?
C28 C34 H2AA 107.8 . . ?
C28 C34 H3AA 107.8 . . ?
C28 C34 N7 117.8(10) . . ?
H2AA C34 H3AA 107.2 . . ?
N7 C34 H2AA 107.8 . . ?
N7 C34 H3AA 107.8 . . ?
N7 C37 C38 116.9(12) . . ?
O2 C37 C38 120.9(13) . . ?
O2 C37 N7 122.2(13) . . ?
O13 C36 C35 109.7(11) . . ?
O13 C36 H4AA 109.7 . . ?
O13 C36 H5AA 109.7 . . ?
C35 C36 H4AA 109.7 . . ?
C35 C36 H5AA 109.7 . . ?
H4AA C36 H5AA 108.2 . . ?
O1 C38 C37 110.8(10) . . ?
O1 C38 H6AA 109.5 . . ?
O1 C38 H7AA 109.5 . . ?
C37 C38 H6AA 109.5 . . ?
C37 C38 H7AA 109.5 . . ?
H6AA C38 H7AA 108.1 . . ?
C33 N6 H8AA 119.0 . . ?
C35 N6 C33 122.0(11) . . ?
C35 N6 H8AA 119.0 . . ?
C34 N7 H9AA 118.0 . . ?
C37 N7 C34 124.0(10) . . ?
C37 N7 H9AA 118.0 . . ?
N3 C40 H0BA 109.6 . . ?
N3 C40 H1BA 109.6 . . ?
H0BA C40 H1BA 108.1 . . ?
C39 C40 N3 110.5(10) . . ?
C39 C40 H0BA 109.6 . . ?
C39 C40 H1BA 109.6 . . ?
N4 C39 H2BA 109.9 . . ?
N4 C39 H3BA 109.9 . . ?
C40 C39 N4 108.9(12) . . ?
C40 C39 H2BA 109.9 . . ?
C40 C39 H3BA 109.9 . . ?
H2BA C39 H3BA 108.3 . . ?
C0AA C41 H4BA 119.1 . . ?
C17 C41 C0AA 121.7(11) . . ?
C17 C41 H4BA 119.1 . . ?
C9 C42 H5BA 109.5 . . ?
C9 C42 H6BA 109.5 . . ?
C9 C42 H7BA 109.5 . . ?
H5BA C42 H6BA 109.5 . . ?
H5BA C42 H7BA 109.5 . . ?
H6BA C42 H7BA 109.5 . . ?
O7 Cl1 O6 106.5(6) . . ?
O4 Cl1 O7 110.3(6) . . ?
O4 Cl1 O6 108.5(8) . . ?
O5 Cl1 O7 112.9(7) . . ?
O5 Cl1 O4 113.1(9) . . ?
O5 Cl1 O6 105.1(9) . . ?
N5 C44 H8BA 109.3 . . ?
N5 C44 H9BA 109.3 . . ?
H8BA C44 H9BA 107.9 . . ?
C43 C44 N5 111.8(10) . . ?
C43 C44 H8BA 109.3 . . ?
C43 C44 H9BA 109.3 . . ?
N4 C43 H0CA 108.8 . . ?
N4 C43 H1CA 108.8 . . ?
C44 C43 N4 114.0(11) . . ?
C44 C43 H0CA 108.8 . . ?
C44 C43 H1CA 108.8 . . ?
H0CA C43 H1CA 107.6 . . ?
O11 Cl2 O9 110.7(14) . . ?
O11 Cl2 O10 101.4(17) . . ?
O11 Cl2 O0AA 109.0(17) . . ?
O10 Cl2 O9 115.2(12) . . ?
O10 Cl2 O0AA 106.4(14) . . ?
O0AA Cl2 O9 113.4(12) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
N10 C2 C19 161(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C6 C5 -178.0(8) . . . . ?
Cu1 N1 C6 C7 1.6(11) . . . . ?
Cu1 N1 C1 C3AA 176.7(9) . . . . ?
Cu1 N2 C11 C6AA -171.9(9) . . . . ?
Cu1 N2 C7 C6 -8.0(11) . . . . ?
Cu1 N2 C7 C5AA 173.1(8) . . . . ?
Cu1 N5 C18 C17 -71.8(12) . . . . ?
Cu1 N5 C44 C43 -45.8(15) . . . . ?
Cu1 N4 C39 C40 41.3(14) . . . . ?
Cu1 N4 C43 C44 -11.0(15) . . . . ?
Cu1 N3 C4AA C20 63.5(13) . . . . ?
Cu1 N3 C40 C39 39.7(14) . . . . ?
N1 C6 C5 C3 1.5(17) . . . . ?
N1 C6 C7 N2 4.0(13) . . . . ?
N1 C6 C7 C5AA -177.2(9) . . . . ?
N1 C1 C3AA C3 -0.3(19) . . . . ?
C6 N1 C1 C3AA 0.6(17) . . . . ?
C5 C3 C3AA C1 1(2) . . . . ?
C5 C6 C7 N2 -176.4(10) . . . . ?
C5 C6 C7 C5AA 2.4(16) . . . . ?
C11 N2 C7 C6 179.4(9) . . . . ?
C11 N2 C7 C5AA 0.5(15) . . . . ?
C11 C6AA C9 C5AA -3.2(16) . . . . ?
C11 C6AA C9 C42 176.8(10) . . . . ?
C7 N2 C11 C6AA -0.1(16) . . . . ?
C7 C6 C5 C3 -178.1(11) . . . . ?
C7 C5AA C9 C6AA 3.7(16) . . . . ?
C7 C5AA C9 C42 -176.3(10) . . . . ?
C1 N1 C6 C5 -1.2(15) . . . . ?
C1 N1 C6 C7 178.4(9) . . . . ?
C9 C5AA C7 N2 -2.4(16) . . . . ?
C9 C5AA C7 C6 178.8(9) . . . . ?
C9 C6AA C11 N2 1.5(18) . . . . ?
C3AA C3 C5 C6 -1.1(19) . . . . ?
C4 C3 C5 C6 177.4(13) . . . . ?
C4 C3 C3AA C1 -178.1(13) . . . . ?
N5 C44 C43 N4 39.9(19) . . . . ?
N3 C40 C39 N4 -55.3(16) . . . . ?
C13 C0AA C41 C17 0.0(16) . . . . ?
C13 O13 C36 C35 -163.7(9) . . . . ?
C2AA C17 C18 N5 125.7(12) . . . . ?
C2AA C17 C41 C0AA -1.7(16) . . . . ?
C0AA C13 O13 C36 169.7(9) . . . . ?
C0AA C13 C1AA C2AA -3.5(17) . . . . ?
O13 C13 C0AA C41 -177.6(9) . . . . ?
O13 C13 C1AA C2AA 176.8(10) . . . . ?
C17 C2AA C1AA C13 1.7(18) . . . . ?
C1AA C13 C0AA C41 2.7(16) . . . . ?
C1AA C13 O13 C36 -10.6(16) . . . . ?
C1AA C2AA C17 C18 179.7(11) . . . . ?
C1AA C2AA C17 C41 0.9(17) . . . . ?
C18 N5 C44 C43 80.6(16) . . . . ?
C18 C17 C41 C0AA 179.4(10) . . . . ?
C25 C24 C23 O1 -178.1(10) . . . . ?
C25 C24 C23 C22 4.1(17) . . . . ?
C25 C20 C21 C22 4.2(19) . . . . ?
C25 C20 C4AA N3 -109.9(14) . . . . ?
C23 O1 C38 C37 -167.7(10) . . . . ?
C23 C24 C25 C20 -1.0(18) . . . . ?
C23 C22 C21 C20 -1.1(19) . . . . ?
C21 C20 C25 C24 -3.1(18) . . . . ?
C21 C20 C4AA N3 69.7(15) . . . . ?
C21 C22 C23 O1 179.5(11) . . . . ?
C21 C22 C23 C24 -3.2(18) . . . . ?
C4AA N3 C40 C39 -89.9(14) . . . . ?
C4AA C20 C25 C24 176.5(11) . . . . ?
C4AA C20 C21 C22 -175.4(12) . . . . ?
C32 C33 N6 C35 -93.0(13) . . . . ?
C28 C34 N7 C37 -92.4(14) . . . . ?
C27 C32 C31 C45 -2(2) . . . . ?
C27 C32 C33 N6 -0.2(18) . . . . ?
C27 C28 C29 C45 0(2) . . . . ?
C27 C28 C34 N7 -51.2(16) . . . . ?
C29 C45 C31 C32 0(2) . . . . ?
C29 C28 C27 C32 -2.4(18) . . . . ?
C29 C28 C34 N7 137.6(12) . . . . ?
C31 C32 C27 C28 3.3(18) . . . . ?
C31 C32 C33 N6 176.6(12) . . . . ?
C31 C45 C29 C28 1(2) . . . . ?
C33 C32 C27 C28 -179.8(11) . . . . ?
C33 C32 C31 C45 -179.2(13) . . . . ?
C34 C28 C27 C32 -173.7(11) . . . . ?
C34 C28 C29 C45 171.7(13) . . . . ?
C36 C35 N6 C33 -173.0(10) . . . . ?
C38 O1 C23 C24 -179.7(10) . . . . ?
C38 O1 C23 C22 -2.1(18) . . . . ?
C38 C37 N7 C34 -171.5(10) . . . . ?
N6 C35 C36 O13 7.3(15) . . . . ?
N7 C37 C38 O1 16.1(16) . . . . ?
O2 C37 C38 O1 -164.5(12) . . . . ?
O2 C37 N7 C34 9.1(19) . . . . ?
O3 C35 C36 O13 -172.8(11) . . . . ?
O3 C35 N6 C33 7.1(19) . . . . ?
C40 N3 C4AA C20 -176.5(10) . . . . ?
C39 N4 C43 C44 114.0(15) . . . . ?
C41 C17 C18 N5 -55.5(15) . . . . ?
C44 N5 C18 C17 170.7(10) . . . . ?
C43 N4 C39 C40 -85.2(16) . . . . ?

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

data_MCCU44PA
_database_code_depnum_ccdc_archive 'CCDC 1534188'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_MCCU44PA            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few spots at larger Bragg's angles.Despite of long exposure times, the crystal did not exhibit observable intensity to a higher resolution . The situation did not improve even after recrystallisation and full set of fresh data collection.The data were collected to a completeness that allows for confirmation of the structure.
;
_vrf_REFNR01_MCCU44PA            
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few spots at larger Bragg's angles.Despite of long exposure times, the crystal did not exhibit observable intensity to a higher resolution . The situation did not improve even after recrystallisation and full set of fresh data collection.
;
_vrf_PLAT088_MCCU44PA            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.25 Note
RESPONSE: Caused by weakly diffracting thin crystal resulting in very few spots at larger angles.Caused by weakly diffracting thin crystal resulting in very few spots at larger Bragg's angles.
;
_vrf_PLAT220_MCCU44PA            
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.5 Ratio
RESPONSE: These alerts are generated because there is a large amount of disorder structure. Dynamically disordered side-chains (that are tethered to a relatively rigid bac such unusual ratios.
;
_vrf_PLAT364_MCCU44PA            
;
PROBLEM: Short   C(sp3)-C(sp)  Bond  C5     -   C18    ..       1.24 Ang.
RESPONSE: Caused by the vibration of the carbon atoms of two adjacent methylene groups.
;
# Added during the CSD deposition process: Tuesday 02 May 2017 01:08 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H58 Cu N9 O6, 2(F6 P), 2(C2 H3 N), C H4 O'
_chemical_formula_sum            'C53 H68 Cu F12 N11 O7 P2'
_chemical_formula_weight         1324.63

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   12.872(6)
_cell_length_b                   16.090(7)
_cell_length_c                   28.825(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.239(11)
_cell_angle_gamma                90
_cell_volume                     5945(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6989
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.06

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34925
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         20.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.524
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.524
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.524
_reflns_number_total             5645
_reflns_number_gt                4783
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0874P)²+40.1702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5645
_refine_ls_number_parameters     779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1989
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.23769(7) 0.62641(6) 0.39005(3) 0.0320(4) Uani 1 1 d . . . . .
O1 O 0.0036(4) 0.3273(3) 0.52148(19) 0.0388(14) Uani 1 1 d . . . . .
O2 O 0.1123(5) 0.2926(3) 0.24109(18) 0.0430(14) Uani 1 1 d . . . . .
O3 O 0.1733(4) 0.2143(3) 0.38670(17) 0.0359(13) Uani 1 1 d . . . . .
O4 O -0.1830(4) 0.2270(3) 0.2363(2) 0.0472(15) Uani 1 1 d . . . . .
O7 O -0.1384(4) 0.3924(3) 0.31548(16) 0.0347(13) Uani 1 1 d . . . . .
O8 O 0.3307(4) 0.2290(4) 0.45671(19) 0.0457(15) Uani 1 1 d . . . . .
N1 N 0.0522(6) 0.2446(4) 0.4642(2) 0.0476(19) Uani 1 1 d . . . . .
H1 H 0.0910 0.2401 0.4407 0.057 Uiso 1 1 calc R U . . .
N0AA N 0.2683(5) 0.3206(4) 0.2137(2) 0.048(2) Uani 1 1 d . . . . .
H0AA H 0.3211 0.3521 0.2170 0.057 Uiso 1 1 d R U . . .
N3 N -0.1873(5) 0.2374(4) 0.3140(2) 0.0375(17) Uani 1 1 d . . . . .
H3 H -0.1851 0.2708 0.3374 0.045 Uiso 1 1 d R U . . .
N4 N 0.2585(5) 0.1154(4) 0.3502(2) 0.0417(18) Uani 1 1 d . . . . .
H4 H 0.3147 0.0842 0.3503 0.050 Uiso 1 1 calc R U . . .
N5 N 0.1147(5) 0.7068(4) 0.3989(2) 0.0433(18) Uani 1 1 d . . . . .
H5 H 0.0833 0.6910 0.4274 0.052 Uiso 1 1 d R U . . .
N6 N 0.2993(6) 0.7270(4) 0.3604(3) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.2967 0.7175 0.3272 0.062 Uiso 1 1 d R U . . .
N7 N 0.3806(5) 0.6237(4) 0.4328(3) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.3661 0.6146 0.4648 0.061 Uiso 1 1 d R U . . .
N8 N 0.1747(4) 0.5309(4) 0.4228(2) 0.0249(15) Uani 1 1 d . . . . .
N9 N 0.2355(5) 0.5353(4) 0.3382(2) 0.0277(15) Uani 1 1 d . . . . .
C2AA C 0.3601(6) 0.3079(6) 0.4444(3) 0.045(2) Uani 1 1 d . . . . .
C3AA C 0.3910(6) 0.3275(6) 0.4018(3) 0.046(2) Uani 1 1 d . . . . .
H3AA H 0.3930 0.2865 0.3782 0.055 Uiso 1 1 calc R U . . .
C4AA C 0.4203(6) 0.4114(6) 0.3939(3) 0.051(3) Uani 1 1 d . . . . .
H4AA H 0.4415 0.4276 0.3645 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4174(6) 0.4697(5) 0.4298(3) 0.042(2) Uani 1 1 d . . . . .
C0AA C 0.3870(6) 0.4478(6) 0.4715(3) 0.048(2) Uani 1 1 d . . . . .
H0AB H 0.3854 0.4882 0.4955 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4539(7) 0.5570(5) 0.4189(3) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.5237 0.5664 0.4355 0.064 Uiso 1 1 calc R U . . .
H7B H 0.4607 0.5613 0.3851 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4233(7) 0.7083(6) 0.4286(3) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.4977 0.7095 0.4408 0.066 Uiso 1 1 calc R U . . .
H8B H 0.3847 0.7481 0.4468 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4122(7) 0.7314(6) 0.3785(4) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.4534 0.6928 0.3607 0.076 Uiso 1 1 calc R U . . .
H9B H 0.4388 0.7884 0.3746 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3355(7) 0.1632(5) 0.4244(3) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.3314 0.1095 0.4409 0.053 Uiso 1 1 calc R U . . .
H10B H 0.4036 0.1652 0.4109 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2489(6) 0.1671(5) 0.3854(3) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.1777(6) 0.1093(5) 0.3113(3) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.2025 0.0721 0.2873 0.050 Uiso 1 1 calc R U . . .
H12B H 0.1663 0.1650 0.2971 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0752(7) 0.0769(5) 0.3252(3) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.0660(8) -0.0027(6) 0.3433(3) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.1258 -0.0374 0.3480 0.067 Uiso 1 1 calc R U . . .
C15 C -0.0289(9) -0.0311(6) 0.3544(4) 0.071(3) Uani 1 1 d . . . . .
H15 H -0.0344 -0.0855 0.3667 0.085 Uiso 1 1 calc R U . . .
C16 C -0.1170(8) 0.0188(6) 0.3480(3) 0.055(3) Uani 1 1 d . . . . .
H16 H -0.1823 -0.0015 0.3561 0.066 Uiso 1 1 calc R U . . .
C17 C -0.1100(7) 0.0981(5) 0.3297(3) 0.037(2) Uani 1 1 d . . . . .
C19 C -0.0137(6) 0.1253(5) 0.3190(2) 0.032(2) Uani 1 1 d . . . . .
H19 H -0.0080 0.1798 0.3067 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0964(5) 0.4701(5) 0.3233(3) 0.0287(19) Uani 1 1 d . . . . .
C21 C -0.0473(6) 0.5146(5) 0.2905(3) 0.0284(19) Uani 1 1 d . . . . .
H21 H -0.0414 0.4928 0.2602 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0066(6) 0.5929(5) 0.3034(3) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.0266 0.6248 0.2812 0.042 Uiso 1 1 calc R U . . .
C23 C -0.0135(5) 0.6248(4) 0.3471(3) 0.0283(19) Uani 1 1 d . . . . .
C24 C -0.0646(6) 0.5785(5) 0.3785(3) 0.033(2) Uani 1 1 d . . . . .
H24 H -0.0710 0.6005 0.4087 0.040 Uiso 1 1 calc R U . . .
C25 C -0.1063(6) 0.5022(5) 0.3673(3) 0.033(2) Uani 1 1 d . . . . .
H25 H -0.1414 0.4717 0.3893 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1383(6) 0.3567(4) 0.2707(3) 0.035(2) Uani 1 1 d . . . . .
H26A H -0.0674 0.3596 0.2601 0.042 Uiso 1 1 calc R U . . .
H26B H -0.1864 0.3878 0.2482 0.042 Uiso 1 1 calc R U . . .
C27 C -0.1724(6) 0.2679(5) 0.2725(3) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.1731(5) 0.3991(5) 0.3188(2) 0.0280(19) Uani 1 1 d . . . . .
H28 H 0.1380 0.3503 0.3273 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2104(6) 0.4057(5) 0.2749(3) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.2609(6) 0.4785(5) 0.2647(3) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.2889 0.4847 0.2355 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2706(6) 0.5412(5) 0.2964(3) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.3038 0.5912 0.2883 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1881(5) 0.4645(5) 0.3496(2) 0.0233(18) Uani 1 1 d . . . . .
C33 C 0.1564(5) 0.4614(5) 0.3973(2) 0.0243(18) Uani 1 1 d . . . . .
C34 C 0.1147(5) 0.3911(5) 0.4161(3) 0.0274(19) Uani 1 1 d . . . . .
H34 H 0.1021 0.3429 0.3974 0.033 Uiso 1 1 calc R U . . .
C35 C 0.0913(5) 0.3907(4) 0.4621(2) 0.0251(18) Uani 1 1 d . . . . .
C36 C 0.1115(6) 0.4629(5) 0.4875(3) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.0974 0.4652 0.5192 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1517(6) 0.5310(5) 0.4670(3) 0.032(2) Uani 1 1 d . . . . .
H37 H 0.1637 0.5802 0.4849 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2654(8) 0.2559(7) 0.1788(3) 0.068(3) Uani 1 1 d . . . . .
H38A H 0.2012 0.2224 0.1801 0.082 Uiso 1 1 calc R U . . .
H38B H 0.3262 0.2186 0.1853 0.082 Uiso 1 1 calc R U . . .
C39 C 0.2676(9) 0.2934(7) 0.1303(4) 0.082(3) Uani 1 1 d . . . . .
H39A H 0.2036 0.3267 0.1228 0.098 Uiso 1 1 calc R U . . .
H39B H 0.3282 0.3312 0.1301 0.098 Uiso 1 1 calc R U . . .
C40 C 0.2745(10) 0.2288(9) 0.0939(4) 0.108(5) Uani 1 1 d . . . . .
H40A H 0.3341 0.1924 0.1026 0.162 Uiso 1 1 calc R U . . .
H40B H 0.2836 0.2556 0.0640 0.162 Uiso 1 1 calc R U . . .
H40C H 0.2102 0.1958 0.0910 0.162 Uiso 1 1 calc R U . . .
C41 C -0.0055(8) 0.1691(6) 0.4796(3) 0.061(3) Uani 1 1 d . . . . .
H41A H -0.0753 0.1861 0.4879 0.074 Uiso 1 1 calc R U . . .
H41B H -0.0153 0.1291 0.4535 0.074 Uiso 1 1 calc R U . . .
C42 C 0.0505(10) 0.1291(8) 0.5191(5) 0.100(4) Uani 1 1 d . . . . .
H42 H 0.0230 0.1269 0.5486 0.120 Uiso 1 1 calc R U . . .
C43 C 0.0458(6) 0.3176(5) 0.4852(3) 0.033(2) Uani 1 1 d . . . . .
C44 C 0.1921(7) 0.3338(5) 0.2413(3) 0.036(2) Uani 1 1 d . . . . .
C45 C -0.2073(6) 0.1500(5) 0.3222(3) 0.041(2) Uani 1 1 d . . . . .
H45A H -0.2516 0.1276 0.2952 0.049 Uiso 1 1 calc R U . . .
H45B H -0.2469 0.1451 0.3500 0.049 Uiso 1 1 calc R U . . .
C46 C 0.1712(7) 0.7884(5) 0.4074(3) 0.043(2) Uani 1 1 d . . . . .
H46A H 0.1202 0.8341 0.4089 0.052 Uiso 1 1 calc R U . . .
H46B H 0.2154 0.7864 0.4374 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2365(7) 0.8030(5) 0.3688(3) 0.047(2) Uani 1 1 d . . . . .
H47A H 0.2839 0.8504 0.3765 0.056 Uiso 1 1 calc R U . . .
H47B H 0.1916 0.8171 0.3402 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0316(6) 0.7097(5) 0.3599(3) 0.036(2) Uani 1 1 d . . . . .
H48A H 0.0605 0.7341 0.3323 0.043 Uiso 1 1 calc R U . . .
H48B H -0.0251 0.7465 0.3685 0.043 Uiso 1 1 calc R U . . .
C101 C 0.1481(12) 0.0934(10) 0.5121(6) 0.149(7) Uani 1 1 d . . . . .
H10C H 0.1470 0.0734 0.4799 0.223 Uiso 1 1 calc R U . . .
H10D H 0.1620 0.0467 0.5336 0.223 Uiso 1 1 calc R U . . .
H10E H 0.2031 0.1353 0.5178 0.223 Uiso 1 1 calc R U . . .
P1 P 0.71112(18) 0.30233(15) 0.43898(8) 0.0438(7) Uani 1 1 d . . . . .
F1 F 0.6692(5) 0.3235(5) 0.38828(18) 0.109(3) Uani 1 1 d . . . . .
F2 F 0.7594(6) 0.2184(5) 0.4239(3) 0.142(4) Uani 1 1 d . . . . .
F3 F 0.8165(5) 0.3461(5) 0.4335(3) 0.121(3) Uani 1 1 d . . . . .
F4 F 0.7548(4) 0.2837(4) 0.49166(17) 0.0707(16) Uani 1 1 d . . . . .
F5 F 0.6616(6) 0.3838(4) 0.4564(2) 0.108(3) Uani 1 1 d . . . . .
F6 F 0.6069(5) 0.2574(5) 0.4461(3) 0.132(3) Uani 1 1 d . . . . .
P2 P 0.4960(3) 0.9803(2) 0.32139(19) 0.1186(16) Uani 1 1 d . . . . .
F7 F 0.6154(6) 0.9950(5) 0.3353(3) 0.134(3) Uani 1 1 d . . . . .
F8 F 0.5018(14) 1.0459(6) 0.2854(4) 0.238(7) Uani 1 1 d . . . . .
F9 F 0.4773(7) 1.0545(8) 0.3582(4) 0.196(6) Uani 1 1 d . . . . .
F11 F 0.3803(7) 0.9718(8) 0.3076(5) 0.215(6) Uani 1 1 d . . . . .
F12 F 0.5217(5) 0.9082(5) 0.2906(5) 0.201(6) Uani 1 1 d . . . . .
F25 F 0.4880(12) 0.9304(10) 0.3638(5) 0.253(8) Uani 1 1 d . . . . .
N10 N 0.5686(13) 0.2047(11) 0.2279(6) 0.165(7) Uani 1 1 d . . . . .
C5 C 0.512(2) 0.2666(15) 0.2993(7) 0.228(14) Uani 1 1 d . . . . .
H5A H 0.5528 0.3171 0.3060 0.342 Uiso 1 1 calc R U . . .
H5B H 0.5236 0.2278 0.3255 0.342 Uiso 1 1 calc R U . . .
H5C H 0.4375 0.2809 0.2948 0.342 Uiso 1 1 calc R U . . .
C18 C 0.5387(14) 0.2334(11) 0.2634(9) 0.139(7) Uani 1 1 d . . . . .
C1AA C 0.3581(6) 0.3669(6) 0.4795(3) 0.050(2) Uani 1 1 d . . . . .
H1AA H 0.3369 0.3515 0.5090 0.060 Uiso 1 1 calc R U . . .
C1 C 0.352(2) 0.9469(12) 0.4981(9) 0.156(9) Uani 1 1 d . . . . .
N2 N 0.3213(19) 0.9439(10) 0.4610(7) 0.179(8) Uani 1 1 d . . . . .
C3 C 0.383(2) 0.9530(12) 0.5442(9) 0.255(16) Uani 1 1 d . . . . .
H3A H 0.4498 0.9242 0.5510 0.382 Uiso 1 1 calc R U . . .
H3B H 0.3303 0.9275 0.5622 0.382 Uiso 1 1 calc R U . . .
H3C H 0.3912 1.0117 0.5529 0.382 Uiso 1 1 calc R U . . .
C5AA C 0.5366(11) 0.5463(18) 0.3129(6) 0.229(14) Uani 1 1 d . . . . .
O0AA O 0.6371(14) 0.5094(15) 0.3174(8) 0.293(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N8 2.013(6) . ?
Cu1 N6 2.024(7) . ?
Cu1 N5 2.078(7) . ?
Cu1 N9 2.093(6) . ?
Cu1 N7 2.120(7) . ?
O1 C43 1.230(9) . ?
O2 C44 1.222(9) . ?
O3 C11 1.237(9) . ?
O4 C27 1.231(9) . ?
O7 C20 1.371(9) . ?
O7 C26 1.414(9) . ?
O8 C2AA 1.381(10) . ?
O8 C10 1.416(10) . ?
N1 C43 1.327(10) . ?
N1 C41 1.512(11) . ?
N1 H1 0.8800 . ?
N0AA C44 1.335(10) . ?
N0AA C38 1.446(11) . ?
N0AA H0AA 0.8463 . ?
N3 C27 1.324(10) . ?
N3 C45 1.452(10) . ?
N3 H3 0.8604 . ?
N4 C11 1.325(10) . ?
N4 C12 1.463(10) . ?
N4 H4 0.8800 . ?
N5 C48 1.481(10) . ?
N5 C46 1.510(10) . ?
N5 H5 0.9797 . ?
N6 C47 1.497(10) . ?
N6 C9 1.500(11) . ?
N6 H6 0.9665 . ?
N7 C8 1.477(11) . ?
N7 C7 1.508(11) . ?
N7 H7 0.9694 . ?
N8 C37 1.334(9) . ?
N8 C33 1.346(9) . ?
N9 C31 1.328(9) . ?
N9 C32 1.347(9) . ?
C2AA C3AA 1.362(12) . ?
C2AA C1AA 1.388(12) . ?
C3AA C4AA 1.426(12) . ?
C3AA H3AA 0.9500 . ?
C4AA C4 1.400(12) . ?
C4AA H4AA 0.9500 . ?
C4 C0AA 1.344(12) . ?
C4 C7 1.523(12) . ?
C0AA C1AA 1.380(12) . ?
C0AA H0AB 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.485(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.511(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.507(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C19 1.382(11) . ?
C13 C14 1.392(12) . ?
C14 C15 1.369(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(12) . ?
C16 H16 0.9500 . ?
C17 C19 1.377(11) . ?
C17 C45 1.505(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(10) . ?
C20 C25 1.386(10) . ?
C21 C22 1.402(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(10) . ?
C23 C48 1.517(11) . ?
C24 C25 1.366(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.497(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C32 1.378(10) . ?
C28 C29 1.399(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(11) . ?
C29 C44 1.513(11) . ?
C30 C31 1.360(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.471(10) . ?
C33 C34 1.384(10) . ?
C34 C35 1.387(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(10) . ?
C35 C43 1.498(10) . ?
C36 C37 1.370(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.526(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.486(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.442(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C101 1.414(17) . ?
C42 H42 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.473(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
P1 F3 1.549(6) . ?
P1 F1 1.549(6) . ?
P1 F6 1.554(7) . ?
P1 F5 1.561(6) . ?
P1 F2 1.565(7) . ?
P1 F4 1.599(5) . ?
P2 F25 1.473(14) . ?
P2 F8 1.487(11) . ?
P2 F11 1.513(10) . ?
P2 F12 1.515(8) . ?
P2 F7 1.571(9) . ?
P2 F9 1.630(10) . ?
N10 C18 1.22(2) . ?
C5 C18 1.24(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1AA H1AA 0.9500 . ?
C1 N2 1.11(2) . ?
C1 C3 1.36(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5AA O0AA 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N6 176.5(3) . . ?
N8 Cu1 N5 94.2(2) . . ?
N6 Cu1 N5 83.5(3) . . ?
N8 Cu1 N9 79.6(2) . . ?
N6 Cu1 N9 103.8(3) . . ?
N5 Cu1 N9 124.3(2) . . ?
N8 Cu1 N7 94.4(3) . . ?
N6 Cu1 N7 84.8(3) . . ?
N5 Cu1 N7 124.8(3) . . ?
N9 Cu1 N7 110.9(2) . . ?
C20 O7 C26 119.2(6) . . ?
C2AA O8 C10 119.3(7) . . ?
C43 N1 C41 121.5(7) . . ?
C43 N1 H1 119.2 . . ?
C41 N1 H1 119.2 . . ?
C44 N0AA C38 123.7(8) . . ?
C44 N0AA H0AA 117.7 . . ?
C38 N0AA H0AA 118.6 . . ?
C27 N3 C45 123.3(7) . . ?
C27 N3 H3 118.6 . . ?
C45 N3 H3 118.1 . . ?
C11 N4 C12 121.3(6) . . ?
C11 N4 H4 119.4 . . ?
C12 N4 H4 119.4 . . ?
C48 N5 C46 113.5(6) . . ?
C48 N5 Cu1 115.5(5) . . ?
C46 N5 Cu1 101.5(5) . . ?
C48 N5 H5 108.6 . . ?
C46 N5 H5 108.7 . . ?
Cu1 N5 H5 108.6 . . ?
C47 N6 C9 115.2(7) . . ?
C47 N6 Cu1 110.3(5) . . ?
C9 N6 Cu1 107.2(6) . . ?
C47 N6 H6 108.5 . . ?
C9 N6 H6 107.2 . . ?
Cu1 N6 H6 108.2 . . ?
C8 N7 C7 112.8(7) . . ?
C8 N7 Cu1 104.0(5) . . ?
C7 N7 Cu1 113.0(5) . . ?
C8 N7 H7 109.0 . . ?
C7 N7 H7 108.9 . . ?
Cu1 N7 H7 108.9 . . ?
C37 N8 C33 118.7(6) . . ?
C37 N8 Cu1 125.4(5) . . ?
C33 N8 Cu1 115.9(5) . . ?
C31 N9 C32 118.8(6) . . ?
C31 N9 Cu1 127.9(5) . . ?
C32 N9 Cu1 113.3(5) . . ?
C3AA C2AA O8 123.6(8) . . ?
C3AA C2AA C1AA 121.7(9) . . ?
O8 C2AA C1AA 114.7(8) . . ?
C2AA C3AA C4AA 117.8(9) . . ?
C2AA C3AA H3AA 121.1 . . ?
C4AA C3AA H3AA 121.1 . . ?
C4 C4AA C3AA 119.3(9) . . ?
C4 C4AA H4AA 120.4 . . ?
C3AA C4AA H4AA 120.4 . . ?
C0AA C4 C4AA 121.1(9) . . ?
C0AA C4 C7 123.1(8) . . ?
C4AA C4 C7 115.8(8) . . ?
C4 C0AA C1AA 120.1(9) . . ?
C4 C0AA H0AB 120.0 . . ?
C1AA C0AA H0AB 120.0 . . ?
N7 C7 C4 113.0(7) . . ?
N7 C7 H7A 109.0 . . ?
C4 C7 H7A 109.0 . . ?
N7 C7 H7B 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N7 C8 C9 107.9(7) . . ?
N7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 N6 109.3(7) . . ?
C8 C9 H9A 109.8 . . ?
N6 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
N6 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O8 C10 C11 112.6(7) . . ?
O8 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
O8 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 N4 122.5(7) . . ?
O3 C11 C10 122.1(7) . . ?
N4 C11 C10 115.4(7) . . ?
N4 C12 C13 113.5(6) . . ?
N4 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C19 C13 C14 118.0(8) . . ?
C19 C13 C12 120.3(7) . . ?
C14 C13 C12 121.7(8) . . ?
C15 C14 C13 120.2(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.8(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C17 C16 118.0(8) . . ?
C19 C17 C45 123.1(7) . . ?
C16 C17 C45 118.9(8) . . ?
C17 C19 C13 122.9(7) . . ?
C17 C19 H19 118.6 . . ?
C13 C19 H19 118.6 . . ?
O7 C20 C21 123.8(7) . . ?
O7 C20 C25 115.0(6) . . ?
C21 C20 C25 121.2(7) . . ?
C20 C21 C22 117.9(7) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C23 C22 C21 121.7(7) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 118.3(7) . . ?
C22 C23 C48 120.3(7) . . ?
C24 C23 C48 121.3(7) . . ?
C25 C24 C23 121.9(7) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C20 119.0(7) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
O7 C26 C27 109.4(6) . . ?
O7 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O7 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O4 C27 N3 123.7(8) . . ?
O4 C27 C26 119.4(7) . . ?
N3 C27 C26 116.9(8) . . ?
C32 C28 C29 119.0(7) . . ?
C32 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 117.6(7) . . ?
C30 C29 C44 124.1(7) . . ?
C28 C29 C44 118.4(7) . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
N9 C31 C30 122.6(7) . . ?
N9 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N9 C32 C28 121.9(6) . . ?
N9 C32 C33 115.3(6) . . ?
C28 C32 C33 122.8(7) . . ?
N8 C33 C34 121.3(6) . . ?
N8 C33 C32 115.6(6) . . ?
C34 C33 C32 123.0(7) . . ?
C33 C34 C35 120.3(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 117.0(7) . . ?
C36 C35 C43 119.1(7) . . ?
C34 C35 C43 123.8(7) . . ?
C37 C36 C35 120.3(7) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N8 C37 C36 122.4(7) . . ?
N8 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
N0AA C38 C39 110.6(9) . . ?
N0AA C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
N0AA C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 112.2(10) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N1 111.6(9) . . ?
C42 C41 H41A 109.3 . . ?
N1 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
N1 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C101 C42 C41 117.0(13) . . ?
C101 C42 H42 121.5 . . ?
C41 C42 H42 121.5 . . ?
O1 C43 N1 123.5(7) . . ?
O1 C43 C35 119.9(7) . . ?
N1 C43 C35 116.6(7) . . ?
O2 C44 N0AA 125.0(7) . . ?
O2 C44 C29 120.0(7) . . ?
N0AA C44 C29 115.0(8) . . ?
N3 C45 C17 113.8(7) . . ?
N3 C45 H45A 108.8 . . ?
C17 C45 H45A 108.8 . . ?
N3 C45 H45B 108.8 . . ?
C17 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 N5 108.4(7) . . ?
C47 C46 H46A 110.0 . . ?
N5 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
N5 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C46 C47 N6 110.2(7) . . ?
C46 C47 H47A 109.6 . . ?
N6 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
N6 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
N5 C48 C23 113.0(6) . . ?
N5 C48 H48A 109.0 . . ?
C23 C48 H48A 109.0 . . ?
N5 C48 H48B 109.0 . . ?
C23 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C42 C101 H10C 109.5 . . ?
C42 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C42 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
F3 P1 F1 92.1(4) . . ?
F3 P1 F6 178.1(4) . . ?
F1 P1 F6 89.8(4) . . ?
F3 P1 F5 92.2(5) . . ?
F1 P1 F5 90.1(4) . . ?
F6 P1 F5 88.0(5) . . ?
F3 P1 F2 89.5(5) . . ?
F1 P1 F2 92.4(4) . . ?
F6 P1 F2 90.3(5) . . ?
F5 P1 F2 176.9(5) . . ?
F3 P1 F4 86.9(3) . . ?
F1 P1 F4 178.1(4) . . ?
F6 P1 F4 91.2(4) . . ?
F5 P1 F4 88.2(3) . . ?
F2 P1 F4 89.3(4) . . ?
F25 P2 F8 167.7(9) . . ?
F25 P2 F11 91.6(8) . . ?
F8 P2 F11 89.5(9) . . ?
F25 P2 F12 96.0(9) . . ?
F8 P2 F12 96.2(8) . . ?
F11 P2 F12 92.2(6) . . ?
F25 P2 F7 90.6(7) . . ?
F8 P2 F7 87.8(8) . . ?
F11 P2 F7 176.5(7) . . ?
F12 P2 F7 90.2(4) . . ?
F25 P2 F9 80.4(8) . . ?
F8 P2 F9 87.3(7) . . ?
F11 P2 F9 92.2(6) . . ?
F12 P2 F9 174.4(7) . . ?
F7 P2 F9 85.6(5) . . ?
C18 C5 H5A 109.5 . . ?
C18 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C18 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N10 C18 C5 176(3) . . ?
C0AA C1AA C2AA 120.0(9) . . ?
C0AA C1AA H1AA 120.0 . . ?
C2AA C1AA H1AA 120.0 . . ?
N2 C1 C3 176(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 O8 C2AA C3AA 2.2(11) . . . . ?
C10 O8 C2AA C1AA -176.5(7) . . . . ?
O8 C2AA C3AA C4AA -179.5(7) . . . . ?
C1AA C2AA C3AA C4AA -0.9(12) . . . . ?
C2AA C3AA C4AA C4 0.8(11) . . . . ?
C3AA C4AA C4 C0AA -0.4(12) . . . . ?
C3AA C4AA C4 C7 177.7(7) . . . . ?
C4AA C4 C0AA C1AA 0.1(12) . . . . ?
C7 C4 C0AA C1AA -177.8(7) . . . . ?
C8 N7 C7 C4 171.7(7) . . . . ?
Cu1 N7 C7 C4 -70.6(8) . . . . ?
C0AA C4 C7 N7 -49.1(11) . . . . ?
C4AA C4 C7 N7 132.8(8) . . . . ?
C7 N7 C8 C9 77.3(9) . . . . ?
Cu1 N7 C8 C9 -45.5(8) . . . . ?
N7 C8 C9 N6 58.3(10) . . . . ?
C47 N6 C9 C8 84.1(9) . . . . ?
Cu1 N6 C9 C8 -39.0(9) . . . . ?
C2AA O8 C10 C11 -74.4(9) . . . . ?
C12 N4 C11 O3 -2.0(11) . . . . ?
C12 N4 C11 C10 176.6(7) . . . . ?
O8 C10 C11 O3 -11.6(11) . . . . ?
O8 C10 C11 N4 169.7(7) . . . . ?
C11 N4 C12 C13 -64.5(10) . . . . ?
N4 C12 C13 C19 119.0(8) . . . . ?
N4 C12 C13 C14 -62.9(10) . . . . ?
C19 C13 C14 C15 0.0(13) . . . . ?
C12 C13 C14 C15 -178.2(9) . . . . ?
C13 C14 C15 C16 -0.1(15) . . . . ?
C14 C15 C16 C17 0.5(16) . . . . ?
C15 C16 C17 C19 -0.8(13) . . . . ?
C15 C16 C17 C45 178.8(9) . . . . ?
C16 C17 C19 C13 0.6(12) . . . . ?
C45 C17 C19 C13 -179.0(7) . . . . ?
C14 C13 C19 C17 -0.2(11) . . . . ?
C12 C13 C19 C17 178.0(7) . . . . ?
C26 O7 C20 C21 -4.2(10) . . . . ?
C26 O7 C20 C25 175.8(6) . . . . ?
O7 C20 C21 C22 -179.2(6) . . . . ?
C25 C20 C21 C22 0.8(11) . . . . ?
C20 C21 C22 C23 0.8(11) . . . . ?
C21 C22 C23 C24 -1.8(11) . . . . ?
C21 C22 C23 C48 179.9(7) . . . . ?
C22 C23 C24 C25 1.2(11) . . . . ?
C48 C23 C24 C25 179.5(7) . . . . ?
C23 C24 C25 C20 0.4(11) . . . . ?
O7 C20 C25 C24 178.6(7) . . . . ?
C21 C20 C25 C24 -1.4(11) . . . . ?
C20 O7 C26 C27 171.3(6) . . . . ?
C45 N3 C27 O4 6.5(12) . . . . ?
C45 N3 C27 C26 -171.9(7) . . . . ?
O7 C26 C27 O4 176.1(7) . . . . ?
O7 C26 C27 N3 -5.4(10) . . . . ?
C32 C28 C29 C30 0.1(10) . . . . ?
C32 C28 C29 C44 -179.2(6) . . . . ?
C28 C29 C30 C31 -1.6(11) . . . . ?
C44 C29 C30 C31 177.6(7) . . . . ?
C32 N9 C31 C30 -0.2(11) . . . . ?
Cu1 N9 C31 C30 -177.2(6) . . . . ?
C29 C30 C31 N9 1.8(12) . . . . ?
C31 N9 C32 C28 -1.4(10) . . . . ?
Cu1 N9 C32 C28 175.9(5) . . . . ?
C31 N9 C32 C33 177.0(6) . . . . ?
Cu1 N9 C32 C33 -5.7(7) . . . . ?
C29 C28 C32 N9 1.5(10) . . . . ?
C29 C28 C32 C33 -176.8(6) . . . . ?
C37 N8 C33 C34 -0.1(10) . . . . ?
Cu1 N8 C33 C34 179.0(5) . . . . ?
C37 N8 C33 C32 -177.3(6) . . . . ?
Cu1 N8 C33 C32 1.8(7) . . . . ?
N9 C32 C33 N8 2.7(9) . . . . ?
C28 C32 C33 N8 -178.9(6) . . . . ?
N9 C32 C33 C34 -174.5(6) . . . . ?
C28 C32 C33 C34 3.9(10) . . . . ?
N8 C33 C34 C35 -0.3(10) . . . . ?
C32 C33 C34 C35 176.7(6) . . . . ?
C33 C34 C35 C36 0.0(10) . . . . ?
C33 C34 C35 C43 179.8(6) . . . . ?
C34 C35 C36 C37 0.7(11) . . . . ?
C43 C35 C36 C37 -179.1(7) . . . . ?
C33 N8 C37 C36 0.8(10) . . . . ?
Cu1 N8 C37 C36 -178.2(5) . . . . ?
C35 C36 C37 N8 -1.2(11) . . . . ?
C44 N0AA C38 C39 117.8(10) . . . . ?
N0AA C38 C39 C40 174.8(9) . . . . ?
C43 N1 C41 C42 -81.9(11) . . . . ?
N1 C41 C42 C101 -65.1(15) . . . . ?
C41 N1 C43 O1 8.7(13) . . . . ?
C41 N1 C43 C35 -170.1(7) . . . . ?
C36 C35 C43 O1 17.7(11) . . . . ?
C34 C35 C43 O1 -162.1(7) . . . . ?
C36 C35 C43 N1 -163.5(7) . . . . ?
C34 C35 C43 N1 16.7(11) . . . . ?
C38 N0AA C44 O2 1.4(13) . . . . ?
C38 N0AA C44 C29 -179.1(8) . . . . ?
C30 C29 C44 O2 -145.2(8) . . . . ?
C28 C29 C44 O2 34.0(10) . . . . ?
C30 C29 C44 N0AA 35.2(11) . . . . ?
C28 C29 C44 N0AA -145.5(7) . . . . ?
C27 N3 C45 C17 84.6(9) . . . . ?
C19 C17 C45 N3 -14.7(11) . . . . ?
C16 C17 C45 N3 165.7(7) . . . . ?
C48 N5 C46 C47 -71.0(9) . . . . ?
Cu1 N5 C46 C47 53.7(7) . . . . ?
N5 C46 C47 N6 -48.8(9) . . . . ?
C9 N6 C47 C46 -103.6(9) . . . . ?
Cu1 N6 C47 C46 17.9(9) . . . . ?
C46 N5 C48 C23 171.4(6) . . . . ?
Cu1 N5 C48 C23 54.7(8) . . . . ?
C22 C23 C48 N5 -119.2(8) . . . . ?
C24 C23 C48 N5 62.5(9) . . . . ?
C4 C0AA C1AA C2AA -0.2(12) . . . . ?
C3AA C2AA C1AA C0AA 0.6(12) . . . . ?
O8 C2AA C1AA C0AA 179.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.88 2.00 2.879(8) 172.5 .
N0AA H0AA F12 0.85 2.25 3.061(10) 162.1 2_645
N3 H3 F1 0.86 2.63 3.262(9) 131.7 1_455
N4 H4 F9 0.88 2.14 2.971(10) 157.4 1_545
N4 H4 F11 0.88 2.39 3.109(12) 139.5 1_545
N5 H5 O1 0.98 1.95 2.919(8) 168.3 3_566
N6 H6 O4 0.97 2.24 3.041(10) 139.4 2
N6 H6 N10 0.97 2.47 3.21(2) 133.5 2_655
N7 H7 F5 0.97 2.33 3.288(10) 170.3 3_666
C9 H9A N10 0.99 2.55 3.13(2) 117.2 2_655
C9 H9B F25 0.99 2.40 3.386(17) 175.0 .
C10 H10B F9 0.99 2.58 3.265(12) 126.5 1_545
C25 H25 F3 0.95 2.47 3.360(10) 155.1 1_455
C26 H26A O2 0.99 2.65 3.563(10) 152.8 .
C30 H30 F7 0.95 2.48 3.427(11) 172.3 2_645
C31 H31 N10 0.95 2.53 3.458(17) 166.3 2_655
C34 H34 O3 0.95 2.30 3.082(9) 139.7 .
C37 H37 O1 0.95 2.61 3.071(9) 110.2 3_566
C37 H37 F3 0.95 2.62 3.476(12) 149.4 3_666
C37 H37 F4 0.95 2.49 3.390(10) 157.3 3_666
C45 H45B F2 0.99 2.43 3.196(11) 133.7 1_455
C46 H46B F4 0.99 2.34 3.196(10) 144.6 3_666
C47 H47B O4 0.99 2.63 3.281(10) 123.3 2
C48 H48A O4 0.99 2.64 3.541(10) 151.4 2

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.089

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_MCCU44BR
_database_code_depnum_ccdc_archive 'CCDC 1534187'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_MCCU44BR            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  Caused by weakly diffracting thin crystal resulting in very few spots at larger Bragg's angles.Despite of long exposure times, the crystal did not exhibit observable intensity to a higher resolution. The situation did not improve even after recrystallisation and full set of fresh data collection.The data were collected to a completeness that allows for confirmation of the structure.
;
_vrf_PLAT430_MCCU44BR            
;
PROBLEM: Short Inter D...A Contact  O13    ..  O14A    ..       2.23 Ang.
RESPONSE:  These alerts are generated due to disorder treatment on perchlorate anion.
;
_vrf_PLAT430_MCCU44BR_2          
;
PROBLEM: Short Inter D...A Contact  O2     ..  N19     ..       2.87 Ang.
RESPONSE: These alerts are generated due to disorder treatment on perchlorate anion.
;
# Added during the CSD deposition process: Tuesday 02 May 2017 01:03 PM
# end Validation Reply Form

_audit_creation_date             2017-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cl O4), C46 H51 Br2 Cu N7 O8, 2(C H4 O), C2 H3 N'
_chemical_formula_sum            'C50 H62 Br2 Cl2 Cu N8 O18'
_chemical_formula_weight         1357.33
_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'
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      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                   11.0692(17)
_cell_length_b                   14.524(2)
_cell_length_c                   18.154(3)
_cell_angle_alpha                88.317(2)
_cell_angle_beta                 73.458(2)
_cell_angle_gamma                89.479(2)
_cell_volume                     2796.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.845
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.4599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1549 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.6176.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.668
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25433
_diffrn_reflns_point_group_measured_fraction_full 0.668
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.943
_diffrn_reflns_theta_min         1.403
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.668
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5484
_reflns_number_total             6763
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0655
_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)+(0.0823P)²+15.9678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N19-C1
 1.13 with sigma of 0.02
3. Rigid bond restraints
 C1, N19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C0AA)
5. Others
 Sof(Cl2B)=1-FVAR(1)
 Sof(Cl2A)=FVAR(1)
 Fixed Sof: O16(0.42435) O15(0.47632) O14(0.39663) O16A(0.57565) O15A(0.52368)
 O14A(0.60337)
6.a Ternary CH refined with riding coordinates:
 N3(H3), N5(H5), N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C17(H17A,H17B), C8(H8A,H8B), C29(H29A,H29B), C3AA(H3AA,H3AB),
 C22(H22A,H22B), C7(H7A,H7B), C20(H20A,H20B), C18(H18A,H18B), C21(H21A,H21B),
 C46(H46A,H46B), C42(H42A,H42B), C45(H45A,H45B), C43(H43A,H43B)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C25(H25), C15(H15), C12(H12), C28(H28), C13(H13), C24(H24),
 C1AA(H1AA), C26(H26), C6(H6), C2AA(H2AA), C2(H2), N2(H2A), N1(H1), C32(H32),
 C34(H34), C39(H39), C37(H37), C40(H40), C31(H31)
6.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C0AA(H0AA,H0AB,H0AC)
6.e Idealised tetrahedral OH refined as rotating group:
 O18(H18), O17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O 0.1758(6) 0.9542(7) 0.5861(5) 0.127(4) Uani 1 1 d . . . . .
O16 O 0.218(3) 0.256(2) 0.238(2) 0.081(14) Uani 0.4243 1 d . . P A 2
O15 O 0.386(2) 0.3623(15) 0.2066(12) 0.073(6) Uani 0.4763 1 d . . P A 2
O14 O 0.339(3) 0.287(3) 0.111(3) 0.120(17) Uani 0.3966 1 d . . P A 2
O16A O 0.227(2) 0.241(2) 0.2062(15) 0.079(9) Uani 0.5756 1 d . . P B 1
O15A O 0.3703(19) 0.3598(13) 0.1627(12) 0.067(6) Uani 0.5237 1 d . . P B 1
O14A O 0.3866(14) 0.2337(12) 0.0917(12) 0.073(5) Uani 0.6034 1 d . . P B 1
Br2 Br 1.10805(10) 0.88761(9) -0.01574(11) 0.1228(7) Uani 1 1 d . . . . .
Br1A Br 0.41437(14) 0.35536(10) 0.46583(9) 0.1388(7) Uani 1 1 d . . . . .
Cu1 Cu 0.33776(7) 0.93665(5) 0.29737(4) 0.0231(2) Uani 1 1 d . . . . .
Cl1 Cl 0.24764(16) 0.89966(12) 0.53123(9) 0.0373(5) Uani 1 1 d . . . . .
C14 C 0.2444(6) 0.7658(4) 0.1849(4) 0.0257(15) Uani 1 1 d . . . . .
C11 C 0.4041(5) 0.6216(4) 0.1191(4) 0.0234(15) Uani 1 1 d . . . . .
C16 C 0.3130(6) 0.6073(4) 0.1892(4) 0.0275(15) Uani 1 1 d . . . . .
H16 H 0.3053 0.5500 0.2144 0.033 Uiso 1 1 calc R . . . .
C5 C 0.7747(6) 0.3161(4) 0.1416(4) 0.0265(15) Uani 1 1 d . . . . .
C9 C 0.6843(6) 0.4808(4) 0.0310(4) 0.0252(15) Uani 1 1 d . . . . .
C25 C 0.7531(6) 0.9159(5) 0.2391(4) 0.0294(16) Uani 1 1 d . . . . .
H25 H 0.7668 0.9581 0.1981 0.035 Uiso 1 1 calc R . . . .
C15 C 0.2344(5) 0.6787(4) 0.2211(4) 0.0270(15) Uani 1 1 d . . . . .
H15 H 0.1733 0.6688 0.2678 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4106(6) 0.7049(4) 0.0797(4) 0.0249(15) Uani 1 1 d . . . . .
H12 H 0.4676 0.7131 0.0313 0.030 Uiso 1 1 calc R . . . .
C27 C 0.8059(6) 0.7725(5) 0.2916(4) 0.0286(16) Uani 1 1 d . . . . .
C23 C 0.6636(6) 0.9352(4) 0.3085(4) 0.0270(15) Uani 1 1 d . . . . .
C28 C 0.7231(6) 0.7926(5) 0.3625(4) 0.0297(16) Uani 1 1 d . . . . .
H28 H 0.7144 0.7523 0.4044 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3312(6) 0.7765(4) 0.1131(4) 0.0243(15) Uani 1 1 d . . . . .
H13 H 0.3365 0.8328 0.0867 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6534(6) 0.8737(5) 0.3700(4) 0.0305(16) Uani 1 1 d . . . . .
H24 H 0.5984 0.8871 0.4176 0.037 Uiso 1 1 calc R . . . .
C1AA C 0.8677(6) 0.3778(4) 0.1456(4) 0.0267(16) Uani 1 1 d . . . . .
H1AA H 0.8880 0.4266 0.1100 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8219(6) 0.8347(5) 0.2304(4) 0.0306(16) Uani 1 1 d . . . . .
H26 H 0.8791 0.8220 0.1833 0.037 Uiso 1 1 calc R . . . .
C3 C 0.9309(5) 0.3687(4) 0.2011(4) 0.0261(15) Uani 1 1 d . . . . .
C10 C 0.6013(6) 0.5650(4) 0.0372(4) 0.0258(15) Uani 1 1 d . . . . .
H10A H 0.6424 0.6171 0.0520 0.031 Uiso 1 1 calc R . . . .
H10B H 0.5877 0.5797 -0.0122 0.031 Uiso 1 1 calc R . . . .
C6 C 0.7463(6) 0.2438(5) 0.1955(4) 0.0318(17) Uani 1 1 d . . . . .
H6 H 0.6837 0.2021 0.1942 0.038 Uiso 1 1 calc R . . . .
C2AA C 0.8095(6) 0.2324(5) 0.2515(4) 0.0348(17) Uani 1 1 d . . . . .
H2AA H 0.7899 0.1834 0.2870 0.042 Uiso 1 1 calc R . . . .
C2 C 0.9014(6) 0.2948(5) 0.2534(4) 0.0317(17) Uani 1 1 d . . . . .
H2 H 0.9445 0.2873 0.2903 0.038 Uiso 1 1 calc R . . . .
C17 C 0.1588(6) 0.8441(4) 0.2196(4) 0.0294(16) Uani 1 1 d . . . . .
H17A H 0.1762 0.8961 0.1835 0.035 Uiso 1 1 calc R . . . .
H17B H 0.0723 0.8254 0.2263 0.035 Uiso 1 1 calc R . . . .
C8 C 1.0294(6) 0.4383(5) 0.2054(4) 0.0353(17) Uani 1 1 d . . . . .
H8A H 1.0794 0.4128 0.2371 0.042 Uiso 1 1 calc R . . . .
H8B H 1.0853 0.4501 0.1542 0.042 Uiso 1 1 calc R . . . .
C29 C 0.8560(6) 0.6252(5) 0.3387(4) 0.0330(16) Uani 1 1 d . . . . .
H29A H 0.7667 0.6158 0.3628 0.040 Uiso 1 1 calc R . . . .
H29B H 0.8925 0.6488 0.3770 0.040 Uiso 1 1 calc R . . . .
C3AA C 0.1162(6) 1.0381(5) 0.2944(4) 0.0365(17) Uani 1 1 d . . . . .
H3AA H 0.1180 1.0406 0.2407 0.044 Uiso 1 1 calc R . . . .
H3AB H 0.0585 1.0851 0.3209 0.044 Uiso 1 1 calc R . . . .
C22 C 0.5872(6) 1.0221(5) 0.3168(4) 0.0334(17) Uani 1 1 d . . . . .
H22A H 0.5998 1.0508 0.2662 0.040 Uiso 1 1 calc R . . . .
H22B H 0.6189 1.0642 0.3474 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7081(6) 0.3241(4) 0.0793(4) 0.0283(15) Uani 1 1 d . . . . .
H7A H 0.7701 0.3178 0.0297 0.034 Uiso 1 1 calc R . . . .
H7B H 0.6491 0.2735 0.0860 0.034 Uiso 1 1 calc R . . . .
C20 C 0.2508(7) 1.0982(5) 0.3728(4) 0.0367(18) Uani 1 1 d . . . . .
H20A H 0.2019 1.0626 0.4172 0.044 Uiso 1 1 calc R . . . .
H20B H 0.2165 1.1601 0.3755 0.044 Uiso 1 1 calc R . . . .
C30 C 0.9164(6) 0.5347(5) 0.3120(4) 0.0334(17) Uani 1 1 d . . . . .
C18 C 0.0727(6) 0.9450(5) 0.3290(4) 0.0337(17) Uani 1 1 d . . . . .
H18A H 0.0585 0.9455 0.3843 0.040 Uiso 1 1 calc R . . . .
H18B H -0.0061 0.9296 0.3190 0.040 Uiso 1 1 calc R . . . .
C21 C 0.3876(7) 1.1011(5) 0.3726(4) 0.0396(18) Uani 1 1 d . . . . .
H21A H 0.4320 1.1472 0.3352 0.047 Uiso 1 1 calc R . . . .
H21B H 0.3928 1.1182 0.4228 0.047 Uiso 1 1 calc R . . . .
N6 N 0.4713(4) 0.9399(3) 0.1836(3) 0.0229(12) Uani 1 1 d . . . . .
N7 N 0.4207(4) 0.8137(3) 0.2981(3) 0.0200(11) Uani 1 1 d . . . . .
N3 N 0.4482(5) 1.0095(3) 0.3531(3) 0.0286(13) Uani 1 1 d . . . . .
H3 H 0.4395 0.9766 0.4023 0.034 Uiso 1 1 calc R . . . .
N2 N 0.9724(5) 0.5259(4) 0.2376(3) 0.0309(13) Uani 1 1 d . . . . .
H2A H 0.9758 0.5728 0.2070 0.037 Uiso 1 1 calc R . . . .
N5 N 0.1704(4) 0.8748(4) 0.2949(3) 0.0268(13) Uani 1 1 d . . . . .
H5 H 0.1565 0.8210 0.3302 0.032 Uiso 1 1 calc R . . . .
N1 N 0.6402(5) 0.4104(3) 0.0784(3) 0.0263(12) Uani 1 1 d . . . . .
H1 H 0.5669 0.4158 0.1108 0.032 Uiso 1 1 calc R . . . .
N4 N 0.2443(5) 1.0553(4) 0.3016(3) 0.0297(13) Uani 1 1 d . . . . .
H4 H 0.2898 1.0947 0.2580 0.036 Uiso 1 1 calc R . . . .
C46 C 0.5893(10) 0.3686(7) 0.4139(6) 0.079(3) Uani 1 1 d . . . . .
H46A H 0.6271 0.4103 0.4418 0.095 Uiso 1 1 calc R . . . .
H46B H 0.6306 0.3093 0.4129 0.095 Uiso 1 1 calc R . . . .
O4 O 0.4825(4) 0.5478(3) 0.0936(2) 0.0274(10) Uani 1 1 d . . . . .
O1 O 0.7884(4) 0.4827(3) -0.0179(3) 0.0346(11) Uani 1 1 d . . . . .
O3 O 0.8724(4) 0.6916(3) 0.2770(2) 0.0338(11) Uani 1 1 d . . . . .
O2 O 0.9103(5) 0.4713(4) 0.3603(3) 0.0475(13) Uani 1 1 d . . . . .
C36 C 0.5403(5) 0.8616(4) 0.1698(3) 0.0206(14) Uani 1 1 d . . . . .
C32 C 0.4386(6) 0.6648(4) 0.3532(3) 0.0236(15) Uani 1 1 d . . . . .
H32 H 0.4121 0.6232 0.3946 0.028 Uiso 1 1 calc R . . . .
C34 C 0.5672(5) 0.7060(4) 0.2270(3) 0.0184(14) Uani 1 1 d . . . . .
H34 H 0.6299 0.6915 0.1826 0.022 Uiso 1 1 calc R . . . .
C39 C 0.5849(6) 1.0007(4) 0.0600(4) 0.0285(16) Uani 1 1 d . . . . .
H39 H 0.5989 1.0488 0.0236 0.034 Uiso 1 1 calc R . . . .
C37 C 0.6335(5) 0.8503(4) 0.1014(3) 0.0210(14) Uani 1 1 d . . . . .
H37 H 0.6812 0.7965 0.0931 0.025 Uiso 1 1 calc R . . . .
C38 C 0.6550(5) 0.9198(4) 0.0453(3) 0.0228(15) Uani 1 1 d . . . . .
C35 C 0.5108(5) 0.7905(4) 0.2328(3) 0.0203(14) Uani 1 1 d . . . . .
C41 C 0.7529(6) 0.9132(5) -0.0313(4) 0.0289(16) Uani 1 1 d . . . . .
C40 C 0.4940(6) 1.0077(4) 0.1297(4) 0.0269(15) Uani 1 1 d . . . . .
H40 H 0.4467 1.0615 0.1396 0.032 Uiso 1 1 calc R . . . .
C44 C 0.5923(6) 0.5487(4) 0.2764(4) 0.0280(16) Uani 1 1 d . . . . .
C31 C 0.3868(5) 0.7513(4) 0.3559(3) 0.0231(15) Uani 1 1 d . . . . .
H31 H 0.3250 0.7674 0.4002 0.028 Uiso 1 1 calc R . . . .
C33 C 0.5310(5) 0.6411(4) 0.2877(3) 0.0221(14) Uani 1 1 d . . . . .
C42 C 0.9378(7) 0.8367(5) -0.0987(4) 0.045(2) Uani 1 1 d . . . . .
H42A H 0.9068 0.8441 -0.1434 0.054 Uiso 1 1 calc R . . . .
H42B H 0.9747 0.7758 -0.0995 0.054 Uiso 1 1 calc R . . . .
C45 C 0.6090(8) 0.4042(5) 0.3355(5) 0.058(2) Uani 1 1 d . . . . .
H45A H 0.5663 0.3656 0.3081 0.069 Uiso 1 1 calc R . . . .
H45B H 0.6982 0.4050 0.3084 0.069 Uiso 1 1 calc R . . . .
C43 C 1.0335(9) 0.9062(7) -0.1018(7) 0.088(4) Uani 1 1 d . . . . .
H43A H 0.9958 0.9670 -0.0993 0.106 Uiso 1 1 calc R . . . .
H43B H 1.0992 0.9027 -0.1502 0.106 Uiso 1 1 calc R . . . .
O6 O 0.8336(4) 0.8453(3) -0.0292(2) 0.0329(11) Uani 1 1 d . . . . .
O8 O 0.5578(4) 0.4974(3) 0.3402(3) 0.0436(13) Uani 1 1 d . . . . .
O7 O 0.6650(5) 0.5260(3) 0.2178(3) 0.0455(13) Uani 1 1 d . . . . .
O5 O 0.7571(4) 0.9639(4) -0.0851(3) 0.0445(13) Uani 1 1 d . . . . .
O11 O 0.2126(5) 0.9033(3) 0.4616(3) 0.0410(12) Uani 1 1 d . . . . .
O10 O 0.3768(5) 0.9256(5) 0.5157(3) 0.077(2) Uani 1 1 d . . . . .
O9 O 0.2335(11) 0.8086(6) 0.5596(5) 0.135(4) Uani 1 1 d . . . . .
O13 O 0.4277(5) 0.2112(4) 0.2044(3) 0.0601(16) Uani 1 1 d . . . . .
Cl2B Cl 0.3518(15) 0.2642(17) 0.167(3) 0.045(5) Uani 0.67(11) 1 d . . P B 1
O18 O 1.0633(5) 0.7259(4) 0.4189(3) 0.0454(13) Uani 1 1 d . . . . .
H18 H 1.1061 0.6882 0.4349 0.068 Uiso 1 1 calc GR . . . .
O17 O -0.0308(5) 0.3618(4) 0.8995(3) 0.0487(14) Uani 1 1 d . . . . .
H17 H -0.0865 0.3953 0.9246 0.073 Uiso 1 1 calc GR . . . .
C48 C 0.9686(7) 0.7624(6) 0.4824(4) 0.052(2) Uani 1 1 d . . . . .
H48A H 1.0077 0.7875 0.5182 0.078 Uiso 1 1 calc GR . . . .
H48B H 0.9117 0.7142 0.5074 0.078 Uiso 1 1 calc GR . . . .
H48C H 0.9229 0.8101 0.4641 0.078 Uiso 1 1 calc GR . . . .
C47 C 0.0691(7) 0.3563(6) 0.9340(4) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.1462 0.3755 0.8971 0.074 Uiso 1 1 calc GR . . . .
H47B H 0.0776 0.2940 0.9509 0.074 Uiso 1 1 calc GR . . . .
H47C H 0.0512 0.3958 0.9773 0.074 Uiso 1 1 calc GR . . . .
N19 N 0.1810(5) 0.5838(4) 0.4807(3) 0.0356(14) Uani 1 1 d D U . . .
Cl2A Cl 0.341(3) 0.280(3) 0.193(3) 0.039(6) Uani 0.33(11) 1 d . . P A 2
C0AA C 0.1577(15) 0.4439(12) 0.3848(10) 0.149(4) Uani 1 1 d . . . . .
H0AA H 0.1220 0.4684 0.3459 0.224 Uiso 1 1 calc GR . . . .
H0AB H 0.1070 0.3935 0.4119 0.224 Uiso 1 1 calc GR . . . .
H0AC H 0.2417 0.4225 0.3611 0.224 Uiso 1 1 calc GR . . . .
C1 C 0.1614(16) 0.5198(11) 0.4416(11) 0.149(4) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O12 Cl1 1.355(6) . ?
O16 Cl2A 1.42(5) . ?
O15 Cl2A 1.35(6) . ?
O14 Cl2A 1.48(7) . ?
O16A Cl2B 1.40(4) . ?
O15A Cl2B 1.40(3) . ?
O14A Cl2B 1.40(6) . ?
Br2 C43 1.975(12) . ?
Br1A C46 1.906(10) . ?
Cu1 N6 2.170(5) . ?
Cu1 N7 2.002(5) . ?
Cu1 N3 2.105(5) . ?
Cu1 N5 2.078(5) . ?
Cu1 N4 1.994(5) . ?
Cl1 O11 1.423(5) . ?
Cl1 O10 1.428(6) . ?
Cl1 O9 1.399(8) . ?
C14 C15 1.398(9) . ?
C14 C13 1.388(9) . ?
C14 C17 1.506(9) . ?
C11 C16 1.392(9) . ?
C11 C12 1.378(9) . ?
C11 O4 1.379(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.378(9) . ?
C5 C1AA 1.390(9) . ?
C5 C6 1.389(9) . ?
C5 C7 1.517(9) . ?
C9 C10 1.509(9) . ?
C9 N1 1.321(8) . ?
C9 O1 1.238(7) . ?
C25 H25 0.9300 . ?
C25 C23 1.397(9) . ?
C25 C26 1.386(9) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.392(9) . ?
C27 C28 1.388(9) . ?
C27 C26 1.382(9) . ?
C27 O3 1.372(8) . ?
C23 C24 1.389(9) . ?
C23 C22 1.500(9) . ?
C28 H28 0.9300 . ?
C28 C24 1.391(9) . ?
C13 H13 0.9300 . ?
C24 H24 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C3 1.383(9) . ?
C26 H26 0.9300 . ?
C3 C2 1.389(9) . ?
C3 C8 1.513(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O4 1.436(7) . ?
C6 H6 0.9300 . ?
C6 C2AA 1.394(10) . ?
C2AA H2AA 0.9300 . ?
C2AA C2 1.377(10) . ?
C2 H2 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N5 1.491(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N2 1.475(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.498(10) . ?
C29 O3 1.429(8) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C18 1.499(9) . ?
C3AA N4 1.484(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N3 1.502(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.457(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.514(10) . ?
C20 N4 1.471(9) . ?
C30 N2 1.325(9) . ?
C30 O2 1.242(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N5 1.492(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 N3 1.490(8) . ?
N6 C36 1.354(8) . ?
N6 C40 1.341(8) . ?
N7 C35 1.363(8) . ?
N7 C31 1.337(8) . ?
N3 H3 0.9800 . ?
N2 H2A 0.8600 . ?
N5 H5 0.9800 . ?
N1 H1 0.8600 . ?
N4 H4 0.9800 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.456(12) . ?
C36 C37 1.383(8) . ?
C36 C35 1.485(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(9) . ?
C32 C33 1.381(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(8) . ?
C34 C33 1.399(8) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(9) . ?
C39 C40 1.380(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(8) . ?
C38 C41 1.505(9) . ?
C41 O6 1.333(8) . ?
C41 O5 1.196(8) . ?
C40 H40 0.9300 . ?
C44 C33 1.491(9) . ?
C44 O8 1.320(8) . ?
C44 O7 1.190(8) . ?
C31 H31 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.459(13) . ?
C42 O6 1.454(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 O8 1.458(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O13 Cl2B 1.43(2) . ?
O13 Cl2A 1.43(4) . ?
O18 H18 0.8200 . ?
O18 C48 1.430(9) . ?
O17 H17 0.8200 . ?
O17 C47 1.418(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N19 C1 1.242(14) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C1 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N6 79.46(19) . . ?
N7 Cu1 N3 97.5(2) . . ?
N7 Cu1 N5 91.27(19) . . ?
N3 Cu1 N6 97.23(19) . . ?
N5 Cu1 N6 110.47(19) . . ?
N5 Cu1 N3 152.1(2) . . ?
N4 Cu1 N6 104.0(2) . . ?
N4 Cu1 N7 176.0(2) . . ?
N4 Cu1 N3 84.1(2) . . ?
N4 Cu1 N5 85.7(2) . . ?
O12 Cl1 O11 113.3(5) . . ?
O12 Cl1 O10 109.2(4) . . ?
O12 Cl1 O9 108.1(7) . . ?
O11 Cl1 O10 109.5(3) . . ?
O9 Cl1 O11 107.7(4) . . ?
O9 Cl1 O10 108.9(6) . . ?
C15 C14 C17 121.7(6) . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 C17 120.6(6) . . ?
C12 C11 C16 120.2(6) . . ?
C12 C11 O4 124.4(6) . . ?
O4 C11 C16 115.4(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.5(6) . . ?
C15 C16 H16 120.3 . . ?
C1AA C5 C7 122.0(6) . . ?
C6 C5 C1AA 117.8(6) . . ?
C6 C5 C7 120.1(6) . . ?
N1 C9 C10 117.3(5) . . ?
O1 C9 C10 117.9(6) . . ?
O1 C9 N1 124.8(6) . . ?
C23 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C23 121.0(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C26 C27 C28 119.8(6) . . ?
O3 C27 C28 123.6(6) . . ?
O3 C27 C26 116.6(6) . . ?
C25 C23 C22 120.8(6) . . ?
C24 C23 C25 117.5(6) . . ?
C24 C23 C22 121.7(6) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C24 119.2(6) . . ?
C24 C28 H28 120.4 . . ?
C14 C13 C12 121.6(6) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C23 C24 C28 122.0(6) . . ?
C23 C24 H24 119.0 . . ?
C28 C24 H24 119.0 . . ?
C5 C1AA H1AA 119.1 . . ?
C3 C1AA C5 121.9(6) . . ?
C3 C1AA H1AA 119.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C1AA C3 C2 118.7(6) . . ?
C1AA C3 C8 120.7(6) . . ?
C2 C3 C8 120.5(6) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O4 C10 C9 109.8(5) . . ?
O4 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C2AA 121.4(6) . . ?
C2AA C6 H6 119.3 . . ?
C6 C2AA H2AA 120.5 . . ?
C2 C2AA C6 119.0(6) . . ?
C2 C2AA H2AA 120.5 . . ?
C3 C2 H2 119.5 . . ?
C2AA C2 C3 121.1(6) . . ?
C2AA C2 H2 119.5 . . ?
C14 C17 H17A 108.5 . . ?
C14 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N5 C17 C14 115.1(5) . . ?
N5 C17 H17A 108.5 . . ?
N5 C17 H17B 108.5 . . ?
C3 C8 H8A 109.2 . . ?
C3 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C8 C3 112.1(5) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
O3 C29 H29A 109.2 . . ?
O3 C29 H29B 109.2 . . ?
O3 C29 C30 112.2(5) . . ?
H3AA C3AA H3AB 108.3 . . ?
C18 C3AA H3AA 109.9 . . ?
C18 C3AA H3AB 109.9 . . ?
N4 C3AA H3AA 109.9 . . ?
N4 C3AA H3AB 109.9 . . ?
N4 C3AA C18 108.9(5) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C23 C22 N3 115.0(5) . . ?
H22A C22 H22B 107.5 . . ?
N3 C22 H22A 108.5 . . ?
N3 C22 H22B 108.5 . . ?
C5 C7 H7A 108.7 . . ?
C5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C7 C5 114.4(5) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
N4 C20 H20A 110.1 . . ?
N4 C20 H20B 110.1 . . ?
N4 C20 C21 108.2(5) . . ?
N2 C30 C29 118.3(6) . . ?
O2 C30 C29 118.6(6) . . ?
O2 C30 N2 123.1(7) . . ?
C3AA C18 H18A 109.8 . . ?
C3AA C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N5 C18 C3AA 109.4(5) . . ?
N5 C18 H18A 109.8 . . ?
N5 C18 H18B 109.8 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N3 C21 C20 110.5(5) . . ?
N3 C21 H21A 109.6 . . ?
N3 C21 H21B 109.6 . . ?
C36 N6 Cu1 111.8(4) . . ?
C40 N6 Cu1 129.1(4) . . ?
C40 N6 C36 119.1(5) . . ?
C35 N7 Cu1 117.0(4) . . ?
C31 N7 Cu1 124.2(4) . . ?
C31 N7 C35 118.7(5) . . ?
Cu1 N3 H3 106.1 . . ?
C22 N3 Cu1 120.8(4) . . ?
C22 N3 H3 106.1 . . ?
C21 N3 Cu1 107.3(4) . . ?
C21 N3 C22 109.5(5) . . ?
C21 N3 H3 106.1 . . ?
C8 N2 H2A 118.9 . . ?
C30 N2 C8 122.3(6) . . ?
C30 N2 H2A 118.9 . . ?
Cu1 N5 H5 107.8 . . ?
C17 N5 Cu1 118.3(4) . . ?
C17 N5 C18 111.3(5) . . ?
C17 N5 H5 107.8 . . ?
C18 N5 Cu1 103.5(4) . . ?
C18 N5 H5 107.8 . . ?
C9 N1 C7 124.0(5) . . ?
C9 N1 H1 118.0 . . ?
C7 N1 H1 118.0 . . ?
Cu1 N4 H4 108.3 . . ?
C3AA N4 Cu1 109.9(4) . . ?
C3AA N4 H4 108.3 . . ?
C20 N4 Cu1 105.4(4) . . ?
C20 N4 C3AA 116.4(5) . . ?
C20 N4 H4 108.3 . . ?
Br1A C46 H46A 109.4 . . ?
Br1A C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C45 C46 Br1A 111.3(7) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C11 O4 C10 118.3(4) . . ?
C27 O3 C29 117.9(5) . . ?
N6 C36 C37 121.3(5) . . ?
N6 C36 C35 115.9(5) . . ?
C37 C36 C35 122.8(5) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.3(5) . . ?
C33 C32 H32 120.8 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C40 C39 C38 118.4(6) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(6) . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C41 117.6(5) . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 C41 123.1(6) . . ?
N7 C35 C36 115.8(5) . . ?
N7 C35 C34 120.8(5) . . ?
C34 C35 C36 123.4(5) . . ?
O6 C41 C38 110.4(5) . . ?
O5 C41 C38 123.7(6) . . ?
O5 C41 O6 125.9(6) . . ?
N6 C40 C39 122.6(6) . . ?
N6 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
O8 C44 C33 111.1(5) . . ?
O7 C44 C33 123.7(6) . . ?
O7 C44 O8 125.2(6) . . ?
N7 C31 C32 123.4(5) . . ?
N7 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C32 C33 C34 118.6(5) . . ?
C32 C33 C44 123.8(5) . . ?
C34 C33 C44 117.6(5) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
O6 C42 H42A 109.6 . . ?
O6 C42 H42B 109.6 . . ?
O6 C42 C43 110.4(7) . . ?
C46 C45 H45A 110.2 . . ?
C46 C45 H45B 110.2 . . ?
C46 C45 O8 107.4(7) . . ?
H45A C45 H45B 108.5 . . ?
O8 C45 H45A 110.2 . . ?
O8 C45 H45B 110.2 . . ?
Br2 C43 H43A 109.5 . . ?
Br2 C43 H43B 109.5 . . ?
C42 C43 Br2 110.8(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C41 O6 C42 115.1(5) . . ?
C44 O8 C45 116.1(5) . . ?
O16A Cl2B O15A 112(3) . . ?
O16A Cl2B O13 105(2) . . ?
O15A Cl2B O13 116(3) . . ?
O14A Cl2B O16A 112(3) . . ?
O14A Cl2B O15A 107(2) . . ?
O14A Cl2B O13 105(2) . . ?
C48 O18 H18 109.5 . . ?
C47 O17 H17 109.5 . . ?
O18 C48 H48A 109.5 . . ?
O18 C48 H48B 109.5 . . ?
O18 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O17 C47 H47A 109.5 . . ?
O17 C47 H47B 109.5 . . ?
O17 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O16 Cl2A O14 108(3) . . ?
O16 Cl2A O13 109(2) . . ?
O15 Cl2A O16 116(5) . . ?
O15 Cl2A O14 105(2) . . ?
O15 Cl2A O13 107(3) . . ?
O13 Cl2A O14 112(5) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1 C0AA H0AA 109.5 . . ?
C1 C0AA H0AB 109.5 . . ?
C1 C0AA H0AC 109.5 . . ?
N19 C1 C0AA 171.1(18) . . ?

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
Br1A C46 C45 O8 65.3(9) . . . . ?
Cu1 N6 C36 C37 -178.3(4) . . . . ?
Cu1 N6 C36 C35 0.8(6) . . . . ?
Cu1 N6 C40 C39 178.4(5) . . . . ?
Cu1 N7 C35 C36 2.5(6) . . . . ?
Cu1 N7 C35 C34 -176.5(4) . . . . ?
Cu1 N7 C31 C32 175.2(4) . . . . ?
C14 C17 N5 Cu1 66.8(6) . . . . ?
C14 C17 N5 C18 -173.6(5) . . . . ?
C11 C16 C15 C14 -0.5(9) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C16 C11 C12 C13 4.4(9) . . . . ?
C16 C11 O4 C10 -159.7(5) . . . . ?
C5 C1AA C3 C2 1.0(9) . . . . ?
C5 C1AA C3 C8 -178.4(6) . . . . ?
C5 C6 C2AA C2 0.5(10) . . . . ?
C5 C7 N1 C9 99.6(7) . . . . ?
C9 C10 O4 C11 166.8(5) . . . . ?
C25 C23 C24 C28 -4.1(9) . . . . ?
C25 C23 C22 N3 132.8(6) . . . . ?
C15 C14 C13 C12 -3.4(9) . . . . ?
C15 C14 C17 N5 63.3(8) . . . . ?
C12 C11 C16 C15 -3.8(9) . . . . ?
C12 C11 O4 C10 20.9(8) . . . . ?
C27 C28 C24 C23 0.3(9) . . . . ?
C23 C25 C26 C27 -2.2(9) . . . . ?
C23 C22 N3 Cu1 -66.1(7) . . . . ?
C23 C22 N3 C21 168.5(6) . . . . ?
C28 C27 C26 C25 -1.8(9) . . . . ?
C28 C27 O3 C29 -0.6(9) . . . . ?
C13 C14 C15 C16 4.0(9) . . . . ?
C13 C14 C17 N5 -120.7(6) . . . . ?
C24 C23 C22 N3 -50.8(8) . . . . ?
C1AA C5 C6 C2AA -0.7(9) . . . . ?
C1AA C5 C7 N1 -60.1(8) . . . . ?
C1AA C3 C2 C2AA -1.3(9) . . . . ?
C1AA C3 C8 N2 74.6(8) . . . . ?
C26 C25 C23 C24 5.0(9) . . . . ?
C26 C25 C23 C22 -178.4(6) . . . . ?
C26 C27 C28 C24 2.7(9) . . . . ?
C26 C27 O3 C29 -178.9(5) . . . . ?
C3 C8 N2 C30 75.1(8) . . . . ?
C10 C9 N1 C7 179.5(5) . . . . ?
C6 C5 C1AA C3 0.0(9) . . . . ?
C6 C5 C7 N1 121.9(6) . . . . ?
C6 C2AA C2 C3 0.6(10) . . . . ?
C2 C3 C8 N2 -104.8(7) . . . . ?
C17 C14 C15 C16 -179.9(6) . . . . ?
C17 C14 C13 C12 -179.5(6) . . . . ?
C8 C3 C2 C2AA 178.2(6) . . . . ?
C29 C30 N2 C8 -177.2(6) . . . . ?
C3AA C18 N5 Cu1 45.3(6) . . . . ?
C3AA C18 N5 C17 -82.7(7) . . . . ?
C22 C23 C24 C28 179.3(6) . . . . ?
C7 C5 C1AA C3 -178.0(6) . . . . ?
C7 C5 C6 C2AA 177.3(6) . . . . ?
C20 C21 N3 Cu1 20.2(6) . . . . ?
C20 C21 N3 C22 153.1(6) . . . . ?
C30 C29 O3 C27 170.4(5) . . . . ?
C18 C3AA N4 Cu1 31.1(6) . . . . ?
C18 C3AA N4 C20 -88.6(7) . . . . ?
C21 C20 N4 Cu1 52.4(6) . . . . ?
C21 C20 N4 C3AA 174.5(5) . . . . ?
N6 C36 C37 C38 -1.2(9) . . . . ?
N6 C36 C35 N7 -2.2(8) . . . . ?
N6 C36 C35 C34 176.8(5) . . . . ?
N1 C9 C10 O4 -3.4(8) . . . . ?
N4 C3AA C18 N5 -52.3(7) . . . . ?
N4 C20 C21 N3 -48.6(7) . . . . ?
C46 C45 O8 C44 164.7(7) . . . . ?
O4 C11 C16 C15 176.8(5) . . . . ?
O4 C11 C12 C13 -176.3(5) . . . . ?
O1 C9 C10 O4 176.7(5) . . . . ?
O1 C9 N1 C7 -0.6(10) . . . . ?
O3 C27 C28 C24 -175.5(6) . . . . ?
O3 C27 C26 C25 176.5(5) . . . . ?
O3 C29 C30 N2 -1.7(8) . . . . ?
O3 C29 C30 O2 179.1(6) . . . . ?
O2 C30 N2 C8 2.0(10) . . . . ?
C36 N6 C40 C39 0.5(9) . . . . ?
C36 C37 C38 C39 1.9(9) . . . . ?
C36 C37 C38 C41 -179.1(6) . . . . ?
C39 C38 C41 O6 163.2(6) . . . . ?
C39 C38 C41 O5 -15.5(10) . . . . ?
C37 C36 C35 N7 176.9(5) . . . . ?
C37 C36 C35 C34 -4.2(9) . . . . ?
C37 C38 C41 O6 -15.9(9) . . . . ?
C37 C38 C41 O5 165.5(6) . . . . ?
C38 C39 C40 N6 0.3(10) . . . . ?
C38 C41 O6 C42 -175.9(6) . . . . ?
C35 N7 C31 C32 0.3(9) . . . . ?
C35 C36 C37 C38 179.8(5) . . . . ?
C35 C34 C33 C32 -0.6(9) . . . . ?
C35 C34 C33 C44 177.4(5) . . . . ?
C40 N6 C36 C37 0.0(8) . . . . ?
C40 N6 C36 C35 179.1(5) . . . . ?
C40 C39 C38 C37 -1.4(9) . . . . ?
C40 C39 C38 C41 179.5(6) . . . . ?
C31 N7 C35 C36 177.7(5) . . . . ?
C31 N7 C35 C34 -1.3(8) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C31 C32 C33 C44 -178.2(6) . . . . ?
C33 C32 C31 N7 0.4(9) . . . . ?
C33 C34 C35 N7 1.4(9) . . . . ?
C33 C34 C35 C36 -177.4(5) . . . . ?
C33 C44 O8 C45 178.2(6) . . . . ?
C43 C42 O6 C41 78.0(8) . . . . ?
O6 C42 C43 Br2 63.4(7) . . . . ?
O8 C44 C33 C32 -7.5(9) . . . . ?
O8 C44 C33 C34 174.5(5) . . . . ?
O7 C44 C33 C32 174.1(6) . . . . ?
O7 C44 C33 C34 -3.8(10) . . . . ?
O7 C44 O8 C45 -3.5(10) . . . . ?
O5 C41 O6 C42 2.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
