# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_nyy2017101003a_tw
_audit_block_doi                 10.5517/ccdc.csd.cc1q3g1b
_database_code_depnum_ccdc_archive 'CCDC 1582241'
_audit_update_record             
;
2017-10-26 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 N6, C30 H32 N6, 2(Cu2 I5), 2(O)'
_chemical_formula_sum            'C60 H69 Cu4 I10 N12 O2'
_chemical_formula_weight         2513.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H65N12I10Cu4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6659(3)
_cell_length_b                   43.0938(10)
_cell_length_c                   22.4966(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.628(4)
_cell_angle_gamma                90
_cell_volume                     7754.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5990
_cell_measurement_theta_min      3.7417
_shelx_estimated_absorpt_T_max   0.220
_shelx_estimated_absorpt_T_min   0.059
_exptl_absorpt_coefficient_mu    32.858
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4700
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 28 1 0.0410
-5 -4 3 0.0718
1 -28 -1 0.0161
5 -9 -5 0.0822
0 3 -14 0.0873
-5 9 5 0.0958
0 -4 13 0.0617

_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.066
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1634 27.8716 0.9318 0.2234 0.9310 -0.2886
-5.4634 -4.0911 2.9469 -0.1084 -0.4514 -0.8857
0.5795 -27.7804 -1.3496 -0.2123 -0.8850 0.4143
5.3170 -8.9722 -4.5595 0.0861 -0.0209 0.9961
0.4539 3.0360 -13.8075 0.9673 -0.2320 -0.1028
-5.3340 8.8478 5.1144 -0.1250 0.0302 -0.9917
0.0420 -3.8515 13.3066 -0.9538 0.2288 0.1946

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.100
_diffrn_reflns_theta_max         67.100
_diffrn_reflns_theta_min         3.742
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00   6.00   0.80    6.00    --  -33.50  37.00-120.00   65
  2  ω    -68.00 -34.40   0.80    6.00    --  -33.50 178.00 120.00   42
  3  ω    -50.00 -22.80   0.80    6.00    --  -33.50 -57.00 -60.00   34
  4  ω    -94.00 -62.00   0.80    6.00    --  -33.50 -57.00 -60.00   40
  5  ω   -107.00 -32.60   0.80    6.00    --  -33.50 178.00  60.00   93
  6  ω    -33.00  29.40   0.80    6.00    --   36.47 -37.00  90.00   78
  7  ω     74.00 109.20   0.80    6.00    --   36.47 178.00 150.00   44
  8  ω     29.00  54.60   0.80    6.00    --   36.47 -57.00  90.00   32
  9  ω     69.00 104.20   0.80    6.00    --   36.47 178.00-180.00   44
 10  ω    -31.00  -5.40   0.80    6.00    --   36.47 -57.00  60.00   32
 11  ω     25.00  76.20   0.80    6.00    --   36.47  57.00  30.00   64
 12  ω    -32.00   8.00   0.80    6.00    --   36.47 -57.00  90.00   50
 13  ω     76.00 107.20   0.80    6.00    --   36.47  37.00 -90.00   39
 14  ω     -3.00  22.60   0.80    6.00    --   36.47 -99.00 -90.00   32
 15  ω     15.00  60.60   0.80    6.00    --   36.47  37.00 -90.00   57
 16  ω      9.00  37.00   0.80    6.00    --   36.47 -57.00  60.00   35
 17  ω     44.00  88.00   0.80   30.00    --  108.00 -30.00 150.00   55
 18  ω     47.00 109.40   0.80   30.00    --  108.00 -61.00-120.00   78
 19  ω     48.00  94.40   0.80   30.00    --  108.00 -94.00  90.00   58
 20  ω     38.00  84.40   0.80   30.00    --  108.00 -94.00  60.00   58
 21  ω     55.00  82.20   0.80   30.00    --  108.00 -30.00-180.00   34
 22  ω     44.00  90.40   0.80   30.00    --  108.00 -45.00 -60.00   58
 23  ω     88.00 175.20   0.80   30.00    --  108.00  45.00 -60.00  109
 24  ω     37.00  75.40   0.80   30.00    --  108.00 -30.00 120.00   48
 25  ω     38.00  84.40   0.80   30.00    --  108.00 -30.00  60.00   58
 26  ω     41.00 135.40   0.80   30.00    --  108.00 -77.00-180.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249738000
_diffrn_orient_matrix_UB_12      0.0104525000
_diffrn_orient_matrix_UB_13      -0.0685759000
_diffrn_orient_matrix_UB_21      0.0727545000
_diffrn_orient_matrix_UB_22      0.0321001000
_diffrn_orient_matrix_UB_23      0.0262559000
_diffrn_orient_matrix_UB_31      0.1766631000
_diffrn_orient_matrix_UB_32      -0.0117469000
_diffrn_orient_matrix_UB_33      0.0106677000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12237
_reflns_number_total             13509
_reflns_odcompleteness_completeness 97.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.616
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.069
_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)+(0.1657P)²+19.6445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2373
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7391(14)
 0.2609(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(O1A)=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Fixed Sof: O2(0.5) O3(0.5)
5.a Riding coordinates:
 C56(H56A,H56B)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C46(H46A,H46B), C47(H47A,H47B), C55(H55A,H55B),
 C57(H57A,H57B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C11(H11), C13(H13), C15(H15), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C43(H43), C45(H45), C48(H48)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.384(2) 0.7989(4) 0.0741(10) 0.065(4) Uani 1 1 d . . . . .
H1 H 0.2994 0.8100 0.0429 0.078 Uiso 1 1 calc R . . . .
C2 C 0.536(2) 0.7919(4) 0.0750(8) 0.060(4) Uani 1 1 d . . . . .
H2 H 0.5756 0.7976 0.0436 0.072 Uiso 1 1 calc R . . . .
C3 C 0.5232(19) 0.7708(4) 0.1613(8) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.5488 0.7593 0.1989 0.066 Uiso 1 1 calc R . . . .
C4 C 0.786(2) 0.7997(5) 0.4726(8) 0.062(4) Uani 1 1 d . . . . .
H4 H 0.7617 0.8076 0.5065 0.074 Uiso 1 1 calc R . . . .
C5 C 0.937(2) 0.7954(5) 0.4722(9) 0.068(5) Uani 1 1 d . . . . .
H5 H 1.0383 0.7996 0.5056 0.081 Uiso 1 1 calc R . . . .
C6 C 0.752(2) 0.7808(4) 0.3812(8) 0.061(4) Uani 1 1 d . . . . .
H6 H 0.7027 0.7727 0.3398 0.074 Uiso 1 1 calc R . . . .
C7 C 0.407(2) 0.6535(4) 0.2224(10) 0.068(5) Uani 1 1 d . . . . .
H7 H 0.3106 0.6446 0.1928 0.081 Uiso 1 1 calc R . . . .
C8 C 0.565(2) 0.6485(4) 0.2282(8) 0.060(4) Uani 1 1 d . . . . .
H8 H 0.5968 0.6347 0.2034 0.072 Uiso 1 1 calc R . . . .
C9 C 0.582(2) 0.6823(3) 0.3020(9) 0.059(4) Uani 1 1 d . . . . .
H9 H 0.6236 0.6961 0.3362 0.071 Uiso 1 1 calc R . . . .
C10 C 0.9795(18) 0.7552(4) 0.3308(9) 0.057(4) Uani 1 1 d . . . . .
C11 C 0.9286(19) 0.7675(4) 0.2680(9) 0.061(4) Uani 1 1 d . . . . .
H11 H 0.9438 0.7885 0.2623 0.073 Uiso 1 1 calc R . . . .
C12 C 0.856(2) 0.7485(4) 0.2147(8) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.8368(18) 0.7163(4) 0.2233(8) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.7911 0.7034 0.1876 0.064 Uiso 1 1 calc R . . . .
C14 C 0.8859(19) 0.7043(4) 0.2842(9) 0.057(4) Uani 1 1 d . . . . .
C15 C 0.962(2) 0.7236(4) 0.3382(8) 0.054(3) Uani 1 1 d . . . . .
H15 H 1.0009 0.7151 0.3793 0.065 Uiso 1 1 calc R . . . .
C16 C 1.048(2) 0.7770(5) 0.3898(10) 0.073(5) Uani 1 1 d . . . . .
H16A H 1.1417 0.7672 0.4238 0.087 Uiso 1 1 calc R . . . .
H16B H 1.0872 0.7962 0.3780 0.087 Uiso 1 1 calc R . . . .
C17 C 0.791(2) 0.7618(5) 0.1464(9) 0.063(4) Uani 1 1 d . . . . .
H17A H 0.8664 0.7780 0.1437 0.076 Uiso 1 1 calc R . . . .
H17B H 0.7875 0.7456 0.1160 0.076 Uiso 1 1 calc R . . . .
C18 C 0.852(2) 0.6713(4) 0.2946(10) 0.062(4) Uani 1 1 d . . . . .
H18A H 0.8910 0.6579 0.2686 0.075 Uiso 1 1 calc R . . . .
H18B H 0.9113 0.6658 0.3395 0.075 Uiso 1 1 calc R . . . .
C19 C 0.2785(17) 0.7715(4) 0.2168(7) 0.051(3) Uani 1 1 d . . . . .
C20 C 0.3535(19) 0.7891(4) 0.2720(9) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.3981(17) 0.7742(3) 0.3320(7) 0.044(3) Uani 1 1 d . . . . .
C22 C 0.3685(17) 0.7422(3) 0.3363(7) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.2941(15) 0.7251(3) 0.2780(7) 0.045(3) Uani 1 1 d . . . . .
C24 C 0.2467(18) 0.7400(3) 0.2183(6) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.240(2) 0.7879(5) 0.1518(10) 0.069(5) Uani 1 1 d . . . . .
H25A H 0.1416 0.7785 0.1193 0.083 Uiso 1 1 calc R . . . .
H25B H 0.2150 0.8095 0.1556 0.083 Uiso 1 1 calc R . . . .
C26 C 0.483(2) 0.7925(4) 0.3933(8) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.4515 0.7841 0.4272 0.066 Uiso 1 1 calc R . . . .
H26B H 0.4475 0.8140 0.3864 0.066 Uiso 1 1 calc R . . . .
C27 C 0.2793(18) 0.6902(4) 0.2820(8) 0.052(3) Uani 1 1 d . . . . .
H27A H 0.2814 0.6845 0.3240 0.062 Uiso 1 1 calc R . . . .
H27B H 0.1742 0.6832 0.2496 0.062 Uiso 1 1 calc R . . . .
C28 C 0.395(3) 0.8233(4) 0.2679(10) 0.077(5) Uani 1 1 d . . . . .
H28A H 0.4816 0.8250 0.2514 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.4324 0.8324 0.3100 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.2969 0.8340 0.2397 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.4168(19) 0.7270(4) 0.4011(8) 0.052(3) Uani 1 1 d . . . . .
H29A H 0.3284 0.7296 0.4164 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.5173 0.7363 0.4309 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.4355 0.7052 0.3973 0.078 Uiso 1 1 calc GR . . . .
C30 C 0.175(2) 0.7208(4) 0.1575(8) 0.060(4) Uani 1 1 d . . . . .
H30A H 0.1412 0.7342 0.1207 0.090 Uiso 1 1 calc GR . . . .
H30B H 0.0805 0.7093 0.1576 0.090 Uiso 1 1 calc GR . . . .
H30C H 0.2589 0.7066 0.1557 0.090 Uiso 1 1 calc GR . . . .
N1 N 0.3816(16) 0.7855(3) 0.1316(6) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.6245(18) 0.7747(3) 0.1303(7) 0.055(3) Uani 1 1 d . . . . .
N3 N 0.6711(16) 0.7904(3) 0.4134(6) 0.049(3) Uani 1 1 d . . . . .
N4 N 0.9127(18) 0.7834(3) 0.4128(7) 0.062(3) Uani 1 1 d . . . . .
N5 N 0.4206(16) 0.6752(3) 0.2713(6) 0.048(3) Uani 1 1 d . . . . .
N6 N 0.6725(16) 0.6669(3) 0.2767(6) 0.051(3) Uani 1 1 d . . . . .
C31 C -0.257(2) 0.4519(5) 0.0514(9) 0.065(4) Uani 1 1 d . . . . .
H31 H -0.3609 0.4509 0.0173 0.078 Uiso 1 1 calc R . . . .
C32 C -0.103(2) 0.4492(4) 0.0480(9) 0.061(4) Uani 1 1 d . . . . .
H32 H -0.0803 0.4469 0.0109 0.073 Uiso 1 1 calc R . . . .
C33 C -0.069(2) 0.4543(5) 0.1481(7) 0.058(4) Uani 1 1 d . . . . .
H33 H -0.0191 0.4553 0.1928 0.070 Uiso 1 1 calc R . . . .
C34 C 0.103(2) 0.5907(4) 0.2999(8) 0.056(4) Uani 1 1 d . . . . .
H34 H 0.0708 0.6045 0.3248 0.067 Uiso 1 1 calc R . . . .
C35 C 0.259(2) 0.5860(4) 0.3028(10) 0.070(5) Uani 1 1 d . . . . .
H35 H 0.3549 0.5957 0.3308 0.084 Uiso 1 1 calc R . . . .
C36 C 0.0884(19) 0.5555(4) 0.2263(8) 0.057(4) Uani 1 1 d . . . . .
H36 H 0.0470 0.5413 0.1927 0.069 Uiso 1 1 calc R . . . .
C37 C 0.309(2) 0.4456(4) 0.4563(8) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.3992 0.4372 0.4901 0.069 Uiso 1 1 calc R . . . .
C38 C 0.159(2) 0.4510(4) 0.4565(9) 0.062(4) Uani 1 1 d . . . . .
H38 H 0.1249 0.4472 0.4902 0.074 Uiso 1 1 calc R . . . .
C39 C 0.157(2) 0.4655(4) 0.3649(8) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.1205 0.4739 0.3237 0.067 Uiso 1 1 calc R . . . .
C40 C -0.3007(18) 0.4821(4) 0.1993(8) 0.054(4) Uani 1 1 d . . . . .
C41 C -0.2872(17) 0.5138(4) 0.1916(7) 0.050(3) Uani 1 1 d . . . . .
H41 H -0.3260 0.5224 0.1506 0.060 Uiso 1 1 calc R . . . .
C42 C -0.2146(17) 0.5329(3) 0.2460(8) 0.049(3) Uani 1 1 d . . . . .
C43 C -0.1627(17) 0.5196(4) 0.3069(7) 0.047(3) Uani 1 1 d . . . . .
H43 H -0.1169 0.5321 0.3432 0.057 Uiso 1 1 calc R . . . .
C44 C -0.1784(18) 0.4887(4) 0.3137(8) 0.052(3) Uani 1 1 d . . . . .
C45 C -0.2473(17) 0.4693(3) 0.2602(9) 0.053(3) Uani 1 1 d . . . . .
H45 H -0.2571 0.4481 0.2655 0.063 Uiso 1 1 calc R . . . .
C46 C -0.3659(19) 0.4616(5) 0.1387(10) 0.066(5) Uani 1 1 d . . . . .
H46A H -0.4038 0.4418 0.1487 0.080 Uiso 1 1 calc R . . . .
H46B H -0.4598 0.4717 0.1054 0.080 Uiso 1 1 calc R . . . .
C47 C -0.1823(18) 0.5668(3) 0.2372(8) 0.053(4) Uani 1 1 d . . . . .
H47A H -0.2460 0.5731 0.1931 0.064 Uiso 1 1 calc R . . . .
H47B H -0.2168 0.5796 0.2655 0.064 Uiso 1 1 calc R . . . .
C48 C -0.1087(19) 0.4743(5) 0.3818(8) 0.061(4) Uani 1 1 d . . . . .
H48 H -0.1680 0.4727 0.4084 0.073 Uiso 1 1 calc R . . . .
C49 C 0.2873(17) 0.4650(4) 0.1912(6) 0.044(3) Uani 1 1 d . . . . .
C50 C 0.308(2) 0.4972(4) 0.1912(8) 0.053(3) Uani 1 1 d . . . . .
C51 C 0.3787(17) 0.5146(4) 0.2485(7) 0.051(3) Uani 1 1 d . . . . .
C52 C 0.4255(17) 0.4987(4) 0.3081(7) 0.047(3) Uani 1 1 d . . . . .
C53 C 0.4051(17) 0.4665(4) 0.3090(7) 0.050(3) Uani 1 1 d . . . . .
C54 C 0.3346(18) 0.4496(4) 0.2519(8) 0.053(3) Uani 1 1 d . . . . .
C55 C 0.1953(18) 0.4468(4) 0.1299(8) 0.051(3) Uani 1 1 d . . . . .
H55A H 0.2276 0.4543 0.0957 0.062 Uiso 1 1 calc R . . . .
H55B H 0.2251 0.4250 0.1370 0.062 Uiso 1 1 calc R . . . .
C56 C 0.387(2) 0.5493(4) 0.2448(9) 0.060(4) Uani 1 1 d . . . . .
H56A H 0.4814 0.5571 0.2812 0.072 Uiso 1 1 d R . . . .
H56B H 0.3920 0.5682 0.2207 0.072 Uiso 1 1 d R . . . .
C57 C 0.4453(18) 0.4509(4) 0.3740(8) 0.055(4) Uani 1 1 d . . . . .
H57A H 0.4659 0.4290 0.3704 0.066 Uiso 1 1 calc R . . . .
H57B H 0.5463 0.4600 0.4054 0.066 Uiso 1 1 calc R . . . .
C58 C 0.254(2) 0.5134(4) 0.1248(7) 0.059(4) Uani 1 1 d . . . . .
H58A H 0.3149 0.5048 0.1010 0.088 Uiso 1 1 calc GR . . . .
H58B H 0.2759 0.5352 0.1308 0.088 Uiso 1 1 calc GR . . . .
H58C H 0.1361 0.5101 0.1012 0.088 Uiso 1 1 calc GR . . . .
C59 C 0.497(2) 0.5170(4) 0.3708(8) 0.062(4) Uani 1 1 d . . . . .
H59A H 0.5892 0.5294 0.3709 0.093 Uiso 1 1 calc GR . . . .
H59B H 0.5356 0.5028 0.4065 0.093 Uiso 1 1 calc GR . . . .
H59C H 0.4122 0.5302 0.3745 0.093 Uiso 1 1 calc GR . . . .
C60 C 0.312(3) 0.4146(5) 0.2554(11) 0.079(5) Uani 1 1 d . . . . .
H60A H 0.2229 0.4077 0.2169 0.118 Uiso 1 1 calc GR . . . .
H60B H 0.2856 0.4099 0.2921 0.118 Uiso 1 1 calc GR . . . .
H60C H 0.4138 0.4043 0.2595 0.118 Uiso 1 1 calc GR . . . .
N7 N -0.2287(17) 0.4565(3) 0.1153(7) 0.052(3) Uani 1 1 d . . . . .
N8 N 0.0124(15) 0.4504(3) 0.1108(6) 0.050(3) Uani 1 1 d . . . . .
N9 N -0.0009(15) 0.5711(3) 0.2527(6) 0.046(2) Uani 1 1 d . . . . .
N10 N 0.2502(16) 0.5640(3) 0.2566(7) 0.053(3) Uani 1 1 d . . . . .
N11 N 0.0671(17) 0.4630(3) 0.3993(6) 0.050(3) Uani 1 1 d . . . . .
N12 N 0.3071(18) 0.4545(3) 0.3967(7) 0.056(3) Uani 1 1 d . . . . .
Cu1 Cu 0.1387(6) 0.59697(8) 0.4782(2) 0.1020(12) Uani 1 1 d . . . . .
Cu2 Cu -0.0080(6) 0.64581(8) 0.4818(2) 0.1013(12) Uani 1 1 d . . . . .
I1 I 0.20153(13) 0.54171(2) 0.46345(5) 0.0583(3) Uani 1 1 d . . . . .
I2 I 0.26733(14) 0.64476(2) 0.43849(5) 0.0611(3) Uani 1 1 d . . . . .
I3 I -0.22370(13) 0.60552(2) 0.40191(5) 0.0605(3) Uani 1 1 d . . . . .
I4 I 0.18265(17) 0.61715(3) 0.59994(6) 0.0708(3) Uani 1 1 d . . . . .
I5 I -0.12014(14) 0.69962(2) 0.48958(5) 0.0601(3) Uani 1 1 d . . . . .
Cu3 Cu 0.6883(6) 0.59400(8) 0.0501(2) 0.1032(12) Uani 1 1 d . . . . .
Cu4 Cu 0.5452(6) 0.64332(8) 0.0518(2) 0.1036(12) Uani 1 1 d . . . . .
I6 I 0.78227(15) 0.53979(2) 0.04112(5) 0.0627(3) Uani 1 1 d . . . . .
I7 I 0.5392(2) 0.62108(3) -0.06688(6) 0.0783(4) Uani 1 1 d . . . . .
I8 I 0.41676(15) 0.59578(3) 0.09307(6) 0.0653(3) Uani 1 1 d . . . . .
I9 I 0.89606(14) 0.63705(3) 0.12919(6) 0.0668(3) Uani 1 1 d . . . . .
I10 I 0.44116(14) 0.69808(2) 0.05587(5) 0.0603(3) Uani 1 1 d . . . . .
O2 O 0.979(5) 0.3726(10) 0.032(3) 0.131(17) Uani 0.5 1 d . . P . .
O3 O -0.087(5) 0.4020(9) 0.247(2) 0.106(11) Uani 0.5 1 d . U P . .
O1 O 0.172(7) 0.3486(10) 0.352(2) 0.115(9) Uani 0.47(3) 1 d . U P A 1
O1A O 0.292(6) 0.3683(9) 0.411(2) 0.115(9) Uani 0.53(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.34(3) . ?
C1 N1 1.42(2) . ?
C2 H2 0.9300 . ?
C2 N2 1.40(2) . ?
C3 H3 0.9300 . ?
C3 N1 1.31(2) . ?
C3 N2 1.32(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.32(3) . ?
C4 N3 1.380(19) . ?
C5 H5 0.9300 . ?
C5 N4 1.37(3) . ?
C6 H6 0.9300 . ?
C6 N3 1.25(2) . ?
C6 N4 1.30(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.33(3) . ?
C7 N5 1.41(2) . ?
C8 H8 0.9300 . ?
C8 N6 1.38(2) . ?
C9 H9 0.9300 . ?
C9 N5 1.33(2) . ?
C9 N6 1.31(2) . ?
C10 C11 1.41(3) . ?
C10 C15 1.39(3) . ?
C10 C16 1.55(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(3) . ?
C12 C13 1.42(2) . ?
C12 C17 1.53(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.37(2) . ?
C14 C15 1.41(2) . ?
C14 C18 1.49(2) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N4 1.48(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N2 1.46(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N6 1.46(2) . ?
C19 C20 1.39(2) . ?
C19 C24 1.39(2) . ?
C19 C25 1.54(3) . ?
C20 C21 1.41(2) . ?
C20 C28 1.53(2) . ?
C21 C22 1.41(2) . ?
C21 C26 1.51(2) . ?
C22 C23 1.42(2) . ?
C22 C29 1.50(2) . ?
C23 C24 1.40(2) . ?
C23 C27 1.52(2) . ?
C24 C30 1.512(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 N1 1.47(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N3 1.52(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N5 1.48(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.38(3) . ?
C31 N7 1.37(2) . ?
C32 H32 0.9300 . ?
C32 N8 1.38(2) . ?
C33 H33 0.9300 . ?
C33 N7 1.30(2) . ?
C33 N8 1.30(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.34(3) . ?
C34 N9 1.38(2) . ?
C35 H35 0.9300 . ?
C35 N10 1.39(2) . ?
C36 H36 0.9300 . ?
C36 N9 1.33(2) . ?
C36 N10 1.35(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.32(3) . ?
C37 N12 1.39(2) . ?
C38 H38 0.9300 . ?
C38 N11 1.33(2) . ?
C39 H39 0.9300 . ?
C39 N11 1.30(2) . ?
C39 N12 1.31(2) . ?
C40 C41 1.39(2) . ?
C40 C45 1.38(2) . ?
C40 C46 1.54(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.41(2) . ?
C42 C43 1.39(2) . ?
C42 C47 1.52(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.35(2) . ?
C44 C45 1.40(2) . ?
C44 C48 1.54(2) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 N7 1.49(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 N9 1.484(19) . ?
C48 H48 0.9300 . ?
C48 N11 1.50(2) . ?
C49 C50 1.40(2) . ?
C49 C54 1.43(2) . ?
C49 C55 1.52(2) . ?
C50 C51 1.41(2) . ?
C50 C58 1.55(2) . ?
C51 C52 1.42(2) . ?
C51 C56 1.50(2) . ?
C52 C53 1.40(2) . ?
C52 C59 1.52(2) . ?
C53 C54 1.40(2) . ?
C53 C57 1.52(2) . ?
C54 C60 1.53(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 N8 1.482(18) . ?
C56 H56A 0.9679 . ?
C56 H56B 0.9855 . ?
C56 N10 1.46(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 N12 1.48(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Cu1 Cu2 2.476(5) . ?
Cu1 I1 2.493(3) . ?
Cu1 I2 2.655(4) . ?
Cu1 I3 2.966(5) . ?
Cu1 I4 2.756(5) . ?
Cu2 I2 2.904(5) . ?
Cu2 I3 2.675(4) . ?
Cu2 I4 2.817(4) . ?
Cu2 I5 2.546(4) . ?
Cu3 Cu4 2.468(5) . ?
Cu3 I6 2.508(4) . ?
Cu3 I7 2.709(4) . ?
Cu3 I8 2.869(6) . ?
Cu3 I9 2.717(4) . ?
Cu4 I7 2.818(5) . ?
Cu4 I8 2.663(4) . ?
Cu4 I9 2.877(5) . ?
Cu4 I10 2.540(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 127.7 . . ?
C2 C1 N1 104.6(14) . . ?
N1 C1 H1 127.7 . . ?
C1 C2 H2 125.3 . . ?
C1 C2 N2 109.4(16) . . ?
N2 C2 H2 125.3 . . ?
N1 C3 H3 124.8 . . ?
N1 C3 N2 110.5(14) . . ?
N2 C3 H3 124.8 . . ?
C5 C4 H4 126.3 . . ?
C5 C4 N3 107.4(16) . . ?
N3 C4 H4 126.3 . . ?
C4 C5 H5 126.9 . . ?
C4 C5 N4 106.3(15) . . ?
N4 C5 H5 126.9 . . ?
N3 C6 H6 124.1 . . ?
N3 C6 N4 111.8(15) . . ?
N4 C6 H6 124.1 . . ?
C8 C7 H7 127.6 . . ?
C8 C7 N5 104.8(16) . . ?
N5 C7 H7 127.6 . . ?
C7 C8 H8 125.0 . . ?
C7 C8 N6 109.9(16) . . ?
N6 C8 H8 125.0 . . ?
N5 C9 H9 125.0 . . ?
N6 C9 H9 125.0 . . ?
N6 C9 N5 110.0(14) . . ?
C11 C10 C16 120.1(18) . . ?
C15 C10 C11 118.8(15) . . ?
C15 C10 C16 121.1(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(16) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.8(15) . . ?
C11 C12 C17 120.9(16) . . ?
C13 C12 C17 119.2(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(15) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.9(16) . . ?
C13 C14 C18 121.0(16) . . ?
C15 C14 C18 119.0(17) . . ?
C10 C15 C14 120.9(16) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C10 C16 H16A 110.0 . . ?
C10 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
N4 C16 C10 108.6(13) . . ?
N4 C16 H16A 110.0 . . ?
N4 C16 H16B 110.0 . . ?
C12 C17 H17A 109.7 . . ?
C12 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C17 C12 109.7(14) . . ?
N2 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
C14 C18 H18A 109.8 . . ?
C14 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N6 C18 C14 109.5(13) . . ?
N6 C18 H18A 109.8 . . ?
N6 C18 H18B 109.8 . . ?
C20 C19 C24 123.0(14) . . ?
C20 C19 C25 117.0(16) . . ?
C24 C19 C25 119.9(15) . . ?
C19 C20 C21 118.0(14) . . ?
C19 C20 C28 121.0(16) . . ?
C21 C20 C28 120.9(16) . . ?
C20 C21 C22 121.4(13) . . ?
C20 C21 C26 119.7(14) . . ?
C22 C21 C26 119.0(13) . . ?
C21 C22 C23 118.1(13) . . ?
C21 C22 C29 120.1(13) . . ?
C23 C22 C29 121.8(13) . . ?
C22 C23 C27 118.5(14) . . ?
C24 C23 C22 120.6(13) . . ?
C24 C23 C27 120.8(13) . . ?
C19 C24 C23 119.0(13) . . ?
C19 C24 C30 122.0(14) . . ?
C23 C24 C30 118.9(14) . . ?
C19 C25 H25A 109.4 . . ?
C19 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N1 C25 C19 111.0(13) . . ?
N1 C25 H25A 109.4 . . ?
N1 C25 H25B 109.4 . . ?
C21 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C21 C26 N3 109.3(13) . . ?
H26A C26 H26B 108.3 . . ?
N3 C26 H26A 109.8 . . ?
N3 C26 H26B 109.8 . . ?
C23 C27 H27A 109.8 . . ?
C23 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
N5 C27 C23 109.3(12) . . ?
N5 C27 H27A 109.8 . . ?
N5 C27 H27B 109.8 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C25 124.0(13) . . ?
C3 N1 C1 108.7(14) . . ?
C3 N1 C25 127.2(14) . . ?
C2 N2 C17 125.2(16) . . ?
C3 N2 C2 106.6(14) . . ?
C3 N2 C17 128.0(14) . . ?
C4 N3 C26 124.2(14) . . ?
C6 N3 C4 107.4(14) . . ?
C6 N3 C26 128.4(13) . . ?
C5 N4 C16 124.7(15) . . ?
C6 N4 C5 107.0(17) . . ?
C6 N4 C16 128.2(16) . . ?
C7 N5 C27 126.1(13) . . ?
C9 N5 C7 108.1(15) . . ?
C9 N5 C27 125.5(13) . . ?
C8 N6 C18 128.1(15) . . ?
C9 N6 C8 107.2(13) . . ?
C9 N6 C18 124.5(14) . . ?
C32 C31 H31 126.8 . . ?
N7 C31 H31 126.8 . . ?
N7 C31 C32 106.4(16) . . ?
C31 C32 H32 127.1 . . ?
C31 C32 N8 105.8(17) . . ?
N8 C32 H32 127.1 . . ?
N7 C33 H33 124.2 . . ?
N7 C33 N8 111.5(13) . . ?
N8 C33 H33 124.2 . . ?
C35 C34 H34 126.6 . . ?
C35 C34 N9 106.8(15) . . ?
N9 C34 H34 126.6 . . ?
C34 C35 H35 126.1 . . ?
C34 C35 N10 107.8(15) . . ?
N10 C35 H35 126.1 . . ?
N9 C36 H36 126.0 . . ?
N9 C36 N10 107.9(13) . . ?
N10 C36 H36 126.0 . . ?
C38 C37 H37 126.0 . . ?
C38 C37 N12 108.0(15) . . ?
N12 C37 H37 126.0 . . ?
C37 C38 H38 126.6 . . ?
C37 C38 N11 106.9(17) . . ?
N11 C38 H38 126.6 . . ?
N11 C39 H39 124.9 . . ?
N11 C39 N12 110.2(14) . . ?
N12 C39 H39 124.9 . . ?
C41 C40 C46 118.3(16) . . ?
C45 C40 C41 120.2(13) . . ?
C45 C40 C46 121.4(17) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(14) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C47 119.6(15) . . ?
C43 C42 C41 118.9(14) . . ?
C43 C42 C47 121.3(14) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(14) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 121.2(15) . . ?
C43 C44 C48 119.4(15) . . ?
C45 C44 C48 119.2(16) . . ?
C40 C45 C44 119.1(14) . . ?
C40 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C40 C46 H46A 109.9 . . ?
C40 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
N7 C46 C40 109.1(12) . . ?
N7 C46 H46A 109.9 . . ?
N7 C46 H46B 109.9 . . ?
C42 C47 H47A 109.9 . . ?
C42 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
N9 C47 C42 108.8(12) . . ?
N9 C47 H47A 109.9 . . ?
N9 C47 H47B 109.9 . . ?
C44 C48 H48 124.4 . . ?
N11 C48 C44 111.1(13) . . ?
N11 C48 H48 124.4 . . ?
C50 C49 C54 118.1(13) . . ?
C50 C49 C55 122.4(13) . . ?
C54 C49 C55 119.0(13) . . ?
C49 C50 C51 122.6(15) . . ?
C49 C50 C58 117.0(14) . . ?
C51 C50 C58 120.4(15) . . ?
C50 C51 C52 118.0(15) . . ?
C50 C51 C56 119.5(15) . . ?
C52 C51 C56 122.2(14) . . ?
C51 C52 C59 119.3(15) . . ?
C53 C52 C51 120.2(13) . . ?
C53 C52 C59 120.5(15) . . ?
C52 C53 C57 117.9(14) . . ?
C54 C53 C52 121.0(15) . . ?
C54 C53 C57 120.7(15) . . ?
C49 C54 C60 120.9(15) . . ?
C53 C54 C49 120.0(14) . . ?
C53 C54 C60 119.1(16) . . ?
C49 C55 H55A 109.7 . . ?
C49 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
N8 C55 C49 109.8(11) . . ?
N8 C55 H55A 109.7 . . ?
N8 C55 H55B 109.7 . . ?
C51 C56 H56A 110.1 . . ?
C51 C56 H56B 149.9 . . ?
H56A C56 H56B 88.8 . . ?
N10 C56 C51 111.1(14) . . ?
N10 C56 H56A 100.1 . . ?
N10 C56 H56B 87.2 . . ?
C53 C57 H57A 109.3 . . ?
C53 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
N12 C57 C53 111.6(12) . . ?
N12 C57 H57A 109.3 . . ?
N12 C57 H57B 109.3 . . ?
C50 C58 H58A 109.5 . . ?
C50 C58 H58B 109.5 . . ?
C50 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C59 H59A 109.5 . . ?
C52 C59 H59B 109.5 . . ?
C52 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C31 N7 C46 122.8(14) . . ?
C33 N7 C31 108.0(15) . . ?
C33 N7 C46 129.1(14) . . ?
C32 N8 C55 124.2(13) . . ?
C33 N8 C32 108.0(13) . . ?
C33 N8 C55 127.7(12) . . ?
C34 N9 C47 125.0(14) . . ?
C36 N9 C34 109.5(13) . . ?
C36 N9 C47 125.4(13) . . ?
C35 N10 C56 128.4(14) . . ?
C36 N10 C35 107.9(15) . . ?
C36 N10 C56 123.5(14) . . ?
C38 N11 C48 123.4(14) . . ?
C39 N11 C38 109.5(14) . . ?
C39 N11 C48 126.9(13) . . ?
C37 N12 C57 126.5(14) . . ?
C39 N12 C37 105.4(15) . . ?
C39 N12 C57 128.1(14) . . ?
Cu2 Cu1 I1 163.2(3) . . ?
Cu2 Cu1 I2 68.83(15) . . ?
Cu2 Cu1 I3 58.05(14) . . ?
Cu2 Cu1 I4 64.90(14) . . ?
I1 Cu1 I2 123.68(18) . . ?
I1 Cu1 I3 106.18(16) . . ?
I1 Cu1 I4 118.67(16) . . ?
I2 Cu1 I3 101.36(14) . . ?
I2 Cu1 I4 100.02(14) . . ?
I4 Cu1 I3 104.28(14) . . ?
Cu1 Cu2 I2 58.51(15) . . ?
Cu1 Cu2 I3 70.18(15) . . ?
Cu1 Cu2 I4 62.37(14) . . ?
Cu1 Cu2 I5 172.2(2) . . ?
I3 Cu2 I2 102.50(15) . . ?
I3 Cu2 I4 110.72(14) . . ?
I4 Cu2 I2 92.90(12) . . ?
I5 Cu2 I2 114.95(17) . . ?
I5 Cu2 I3 116.79(15) . . ?
I5 Cu2 I4 115.80(16) . . ?
Cu1 I2 Cu2 52.67(11) . . ?
Cu2 I3 Cu1 51.76(11) . . ?
Cu1 I4 Cu2 52.73(11) . . ?
Cu4 Cu3 I6 169.7(3) . . ?
Cu4 Cu3 I7 65.77(15) . . ?
Cu4 Cu3 I8 59.30(15) . . ?
Cu4 Cu3 I9 67.19(15) . . ?
I6 Cu3 I7 111.81(16) . . ?
I6 Cu3 I8 112.69(18) . . ?
I6 Cu3 I9 122.34(17) . . ?
I7 Cu3 I8 99.75(15) . . ?
I7 Cu3 I9 106.87(14) . . ?
I9 Cu3 I8 100.59(14) . . ?
Cu3 Cu4 I7 61.23(14) . . ?
Cu3 Cu4 I8 67.86(16) . . ?
Cu3 Cu4 I9 60.53(15) . . ?
Cu3 Cu4 I10 171.0(3) . . ?
I7 Cu4 I9 99.86(14) . . ?
I8 Cu4 I7 102.18(14) . . ?
I8 Cu4 I9 101.71(14) . . ?
I10 Cu4 I7 118.20(17) . . ?
I10 Cu4 I8 120.02(17) . . ?
I10 Cu4 I9 111.87(17) . . ?
Cu3 I7 Cu4 53.01(12) . . ?
Cu4 I8 Cu3 52.84(11) . . ?
Cu3 I9 Cu4 52.27(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.819
_oxdiff_exptl_absorpt_spherical_max 0.142
_oxdiff_exptl_absorpt_spherical_min 0.053
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7391(14)
2 0.2609(14)

####################################################################### 
# 
# 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_nyy2018011503
_database_code_depnum_ccdc_archive 'CCDC 1840769'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Ag C4 N4 S4, C33 H39 N6, 0.5(C4 H6 N2), 2(H2 O)'
_chemical_formula_sum            'C39 H46 Ag N11 O2 S4'
_chemical_formula_weight         936.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H46O2N11S4Ag1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.7409(5)
_cell_length_b                   17.1057(3)
_cell_length_c                   11.6678(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4139.61(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8310
_cell_measurement_theta_min      4.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.196
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.3233
_exptl_crystal_size_mid          0.1313
_exptl_crystal_size_min          0.0211
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00  -61.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   -6.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -60.0000 148

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   -5.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   43.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  -60.0000 136

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00   86.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00   73.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00  104.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   25.00   54.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  103.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 132

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  167.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 156

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   85.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00   71.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   91.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
 14 omega   67.00  124.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -120.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0169638000
_diffrn_orient_matrix_UB_12      0.0009720000
_diffrn_orient_matrix_UB_13      -0.1284986000
_diffrn_orient_matrix_UB_21      -0.0714538000
_diffrn_orient_matrix_UB_22      -0.0142576000
_diffrn_orient_matrix_UB_23      -0.0298836000
_diffrn_orient_matrix_UB_31      -0.0116208000
_diffrn_orient_matrix_UB_32      0.0888681000
_diffrn_orient_matrix_UB_33      -0.0034806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3347
_reflns_number_total             3902
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.106
_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)+(0.0876P)²+10.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H16A(0.5)
 H16B(0.5) H19A(0.5) H19B(0.5) H19C(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ag1 Ag 0.38616(4) 0.66311(4) 0.0000 0.0652(3) Uani 1 2 d S T P . .
C1 C 0.5165(4) 0.7923(6) 0.0000 0.067(2) Uani 1 2 d S T P . .
C2 C 0.3378(4) 0.4704(4) 0.0000 0.0520(18) Uani 1 2 d S T P . .
C3 C 0.3053(3) 0.6423(5) 0.2194(8) 0.082(2) Uani 1 1 d . U . . .
N1 N 0.5236(5) 0.8594(5) 0.0000 0.096(3) Uani 1 2 d S T P . .
N2 N 0.2899(4) 0.4374(4) 0.0000 0.075(2) Uani 1 2 d S T P . .
N3 N 0.2893(4) 0.5770(5) 0.2744(7) 0.100(2) Uani 1 1 d . . . . .
S1 S 0.50953(12) 0.69545(15) 0.0000 0.0737(7) Uani 1 2 d S T P . .
S2 S 0.40947(11) 0.51266(13) 0.0000 0.0605(5) Uani 1 2 d S T P . .
S3 S 0.32143(13) 0.71751(15) 0.1742(2) 0.1003(7) Uani 1 1 d . . . . .
C4 C 0.5339(3) 0.1040(4) 0.5000 0.0430(15) Uani 1 2 d S T P . .
C5 C 0.5009(3) 0.1040(3) 0.6047(4) 0.0457(11) Uani 1 1 d . . . . .
C6 C 0.4336(3) 0.1011(3) 0.6032(5) 0.0475(12) Uani 1 1 d . . . . .
C7 C 0.3991(4) 0.1006(4) 0.5000 0.0480(17) Uani 1 2 d S T P . .
C8 C 0.6068(4) 0.1089(4) 0.5000 0.0542(19) Uani 1 2 d S T P . .
H8A H 0.6239 0.0829 0.5674 0.065 Uiso 0.5 1 calc R . . . .
H8B H 0.6239 0.0829 0.4326 0.065 Uiso 0.5 1 calc R . . . .
C9 C 0.5373(3) 0.1113(4) 0.7165(6) 0.0668(16) Uani 1 1 d . . . . .
H9A H 0.5154 0.1475 0.7658 0.100 Uiso 1 1 calc GR . . . .
H9B H 0.5802 0.1298 0.7016 0.100 Uiso 1 1 calc GR . . . .
H9C H 0.5395 0.0611 0.7532 0.100 Uiso 1 1 calc GR . . . .
C10 C 0.3976(3) 0.1038(3) 0.7154(5) 0.0583(15) Uani 1 1 d . . . . .
H10A H 0.3587 0.0728 0.7091 0.070 Uiso 1 1 calc R . . . .
H10B H 0.4242 0.0812 0.7752 0.070 Uiso 1 1 calc R . . . .
C11 C 0.3258(4) 0.1037(6) 0.5000 0.072(3) Uani 1 2 d S T P . .
H11A H 0.3091 0.0577 0.5366 0.108 Uiso 0.5 1 calc GR . . A -1
H11B H 0.3105 0.1061 0.4225 0.108 Uiso 0.5 1 calc GR . . A -1
H11C H 0.3117 0.1493 0.5409 0.108 Uiso 0.5 1 calc GR . . A -1
C12 C 0.5257(3) 0.4018(3) 0.5000 0.0394(15) Uani 1 2 d S T P . .
C13 C 0.4924(2) 0.4005(3) 0.6047(4) 0.0425(11) Uani 1 1 d . . . . .
C14 C 0.4248(3) 0.3999(3) 0.6040(4) 0.0432(11) Uani 1 1 d . . . . .
C15 C 0.3906(3) 0.3984(4) 0.5000 0.0426(15) Uani 1 2 d S T P . .
C16 C 0.5983(4) 0.4007(4) 0.5000 0.0503(18) Uani 1 2 d S T P . .
H16A H 0.6141 0.4280 0.4328 0.060 Uiso 0.5 1 calc R . . . .
H16B H 0.6141 0.4280 0.5672 0.060 Uiso 0.5 1 calc R . . . .
C17 C 0.5290(3) 0.3964(4) 0.7156(5) 0.0612(15) Uani 1 1 d . . . . .
H17A H 0.5660 0.3633 0.7062 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.5016 0.3753 0.7743 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.5427 0.4479 0.7372 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.3885(3) 0.3942(3) 0.7158(5) 0.0526(13) Uani 1 1 d . . . . .
H18A H 0.4134 0.4186 0.7763 0.063 Uiso 1 1 calc R . . . .
H18B H 0.3479 0.4219 0.7093 0.063 Uiso 1 1 calc R . . . .
C19 C 0.3180(4) 0.3943(6) 0.5000 0.070(2) Uani 1 2 d S T P . .
H19A H 0.3039 0.3592 0.5591 0.105 Uiso 0.5 1 calc GR . . B -1
H19B H 0.3032 0.3756 0.4269 0.105 Uiso 0.5 1 calc GR . . B -1
H19C H 0.3005 0.4454 0.5140 0.105 Uiso 0.5 1 calc GR . . B -1
C20 C 0.6891(4) 0.2198(5) 0.5000 0.0541(19) Uani 1 2 d S T P . .
H20 H 0.7261 0.1890 0.5000 0.065 Uiso 1 2 calc RS T P . .
C21 C 0.6873(4) 0.2991(5) 0.5000 0.0560(19) Uani 1 2 d S T P . .
H21 H 0.7225 0.3328 0.5000 0.067 Uiso 1 2 calc RS T P . .
C22 C 0.5891(4) 0.2550(4) 0.5000 0.0534(19) Uani 1 2 d S T P . .
H22 H 0.5443 0.2532 0.5000 0.064 Uiso 1 2 calc RS T P . .
C23 C 0.3422(4) 0.2072(4) 0.8341(6) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.3215 0.1745 0.8860 0.088 Uiso 1 1 calc R . . . .
C24 C 0.3397(4) 0.2862(4) 0.8318(7) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.3165 0.3176 0.8822 0.097 Uiso 1 1 calc R . . . .
C25 C 0.4000(4) 0.2498(3) 0.6968(6) 0.0707(19) Uani 1 1 d . . . . .
H25 H 0.4277 0.2511 0.6340 0.085 Uiso 1 1 calc R . . . .
N4 N 0.6272(3) 0.1932(3) 0.5000 0.0449(14) Uani 1 2 d S T P . .
N5 N 0.6237(3) 0.3195(3) 0.5000 0.0411(13) Uani 1 2 d S T P . .
N6 N 0.38035(19) 0.1851(2) 0.7472(4) 0.0435(9) Uani 1 1 d . . . . .
N7 N 0.37599(19) 0.3116(2) 0.7457(4) 0.0423(9) Uani 1 1 d . . . . .
C26 C 0.1610(8) 0.4822(12) 0.5000 0.124(5) Uani 1 2 d S TU P . .
C27 C 0.1475(8) 0.4062(8) 0.5000 0.125(6) Uani 1 2 d S T P . .
H27A H 0.1702 0.3812 0.4385 0.187 Uiso 0.5 1 calc GR . . C -1
H27B H 0.1020 0.3990 0.4899 0.187 Uiso 0.5 1 calc GR . . C -1
H27C H 0.1606 0.3837 0.5717 0.187 Uiso 0.5 1 calc GR . . C -1
N8 N 0.1878(10) 0.5527(6) 0.5000 0.166(7) Uani 1 2 d S T P . .
O1 O 0.2119(4) 0.4437(5) 0.2234(7) 0.119(2) Uani 1 1 d . . . . .
H1A H 0.2274 0.4824 0.2598 0.179 Uiso 1 1 d G . . . .
H1B H 0.2152 0.4518 0.1518 0.179 Uiso 1 1 d G . . . .


_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
Ag1 S1 2.618(3) . ?
Ag1 S2 2.618(2) . ?
Ag1 S3 2.607(2) . ?
Ag1 S3 2.607(2) 6 ?
C1 N1 1.158(13) . ?
C1 S1 1.663(11) . ?
C2 N2 1.142(11) . ?
C2 S2 1.653(9) . ?
C3 N3 1.331(11) . ?
C3 S3 1.430(10) . ?
C4 C5 1.400(6) 6_556 ?
C4 C5 1.400(6) . ?
C4 C8 1.516(10) . ?
C5 C6 1.397(8) . ?
C5 C9 1.512(8) . ?
C6 C7 1.401(7) . ?
C6 C10 1.507(8) . ?
C7 C6 1.401(7) 6_556 ?
C7 C11 1.520(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N4 1.502(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N6 1.483(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.403(6) . ?
C12 C13 1.403(6) 6_556 ?
C12 C16 1.507(10) . ?
C13 C14 1.401(7) . ?
C13 C17 1.502(7) . ?
C14 C15 1.406(6) . ?
C14 C18 1.511(7) . ?
C15 C14 1.406(6) 6_556 ?
C15 C19 1.509(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N5 1.484(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N7 1.478(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.357(12) . ?
C20 N4 1.364(10) . ?
C21 H21 0.9300 . ?
C21 N5 1.365(9) . ?
C22 H22 0.9300 . ?
C22 N4 1.319(9) . ?
C22 N5 1.317(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(9) . ?
C23 N6 1.340(7) . ?
C24 H24 0.9300 . ?
C24 N7 1.328(8) . ?
C25 H25 0.9300 . ?
C25 N6 1.318(7) . ?
C25 N7 1.301(7) . ?
C26 C27 1.33(2) . ?
C26 N8 1.33(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O1 H1A 0.8497 . ?
O1 H1B 0.8499 . ?

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
S1 Ag1 S2 91.56(8) . . ?
S3 Ag1 S1 115.33(7) . . ?
S3 Ag1 S1 115.33(7) 6 . ?
S3 Ag1 S2 116.48(6) 6 . ?
S3 Ag1 S2 116.48(6) . . ?
S3 Ag1 S3 102.41(12) . 6 ?
N1 C1 S1 177.7(10) . . ?
N2 C2 S2 176.3(8) . . ?
N3 C3 S3 172.6(7) . . ?
C1 S1 Ag1 107.2(3) . . ?
C2 S2 Ag1 105.3(3) . . ?
C3 S3 Ag1 95.0(3) . . ?
C5 C4 C5 121.5(7) 6_556 . ?
C5 C4 C8 119.2(3) . . ?
C5 C4 C8 119.2(3) 6_556 . ?
C4 C5 C9 120.6(5) . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 C9 120.9(5) . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 C10 118.9(5) . . ?
C7 C6 C10 119.5(5) . . ?
C6 C7 C6 118.5(7) . 6_556 ?
C6 C7 C11 120.7(3) . . ?
C6 C7 C11 120.7(3) 6_556 . ?
C4 C8 H8A 109.8 . . ?
C4 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N4 C8 C4 109.5(5) . . ?
N4 C8 H8A 109.8 . . ?
N4 C8 H8B 109.8 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.3 . . ?
C6 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N6 C10 C6 111.5(4) . . ?
N6 C10 H10A 109.3 . . ?
N6 C10 H10B 109.3 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C13 121.0(6) 6_556 . ?
C13 C12 C16 119.5(3) . . ?
C13 C12 C16 119.5(3) 6_556 . ?
C12 C13 C17 120.1(5) . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 C17 120.7(5) . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 C18 119.6(5) . . ?
C15 C14 C18 119.5(5) . . ?
C14 C15 C14 119.3(6) . 6_556 ?
C14 C15 C19 120.3(3) 6_556 . ?
C14 C15 C19 120.3(3) . . ?
C12 C16 H16A 109.3 . . ?
C12 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N5 C16 C12 111.5(6) . . ?
N5 C16 H16A 109.3 . . ?
N5 C16 H16B 109.3 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N7 C18 C14 110.7(4) . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20 126.0 . . ?
C21 C20 N4 107.9(6) . . ?
N4 C20 H20 126.0 . . ?
C20 C21 H21 126.8 . . ?
C20 C21 N5 106.4(7) . . ?
N5 C21 H21 126.8 . . ?
N4 C22 H22 124.9 . . ?
N5 C22 H22 124.9 . . ?
N5 C22 N4 110.3(6) . . ?
C24 C23 H23 126.6 . . ?
N6 C23 H23 126.6 . . ?
N6 C23 C24 106.8(5) . . ?
C23 C24 H24 125.7 . . ?
N7 C24 C23 108.6(5) . . ?
N7 C24 H24 125.7 . . ?
N6 C25 H25 124.2 . . ?
N7 C25 H25 124.2 . . ?
N7 C25 N6 111.6(5) . . ?
C20 N4 C8 125.8(6) . . ?
C22 N4 C8 127.0(6) . . ?
C22 N4 C20 107.2(6) . . ?
C21 N5 C16 125.6(6) . . ?
C22 N5 C16 126.2(6) . . ?
C22 N5 C21 108.2(6) . . ?
C23 N6 C10 126.6(5) . . ?
C25 N6 C10 126.9(5) . . ?
C25 N6 C23 106.5(5) . . ?
C24 N7 C18 126.2(4) . . ?
C25 N7 C18 127.3(5) . . ?
C25 N7 C24 106.5(5) . . ?
N8 C26 C27 167.4(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H1A O1 H1B 109.5 . . ?

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
O1 H1A N3 0.85 2.07 2.851(11) 152.1 .
O1 H1B N2 0.85 2.37 3.070(9) 140.5 .

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
C4 C5 C6 C7 -1.9(8) . . . . ?
C4 C5 C6 C10 -177.9(5) . . . . ?
C4 C8 N4 C20 180.0 . . . . ?
C4 C8 N4 C22 0.0 . . . . ?
C5 C4 C5 C6 2.2(9) 6_556 . . . ?
C5 C4 C5 C9 -174.5(4) 6_556 . . . ?
C5 C4 C8 N4 -88.3(5) . . . . ?
C5 C4 C8 N4 88.3(5) 6_556 . . . ?
C5 C6 C7 C6 1.7(10) . . . 6_556 ?
C5 C6 C7 C11 -175.3(6) . . . . ?
C5 C6 C10 N6 92.0(6) . . . . ?
C6 C10 N6 C23 171.9(6) . . . . ?
C6 C10 N6 C25 -9.1(9) . . . . ?
C7 C6 C10 N6 -84.0(7) . . . . ?
C8 C4 C5 C6 178.7(5) . . . . ?
C8 C4 C5 C9 1.9(8) . . . . ?
C9 C5 C6 C7 174.8(5) . . . . ?
C9 C5 C6 C10 -1.1(7) . . . . ?
C10 C6 C7 C6 177.6(4) . . . 6_556 ?
C10 C6 C7 C11 0.6(9) . . . . ?
C12 C13 C14 C15 1.8(7) . . . . ?
C12 C13 C14 C18 176.8(4) . . . . ?
C12 C16 N5 C21 180.0 . . . . ?
C12 C16 N5 C22 0.0 . . . . ?
C13 C12 C13 C14 -1.7(9) 6_556 . . . ?
C13 C12 C13 C17 175.8(4) 6_556 . . . ?
C13 C12 C16 N5 -88.5(5) 6_556 . . . ?
C13 C12 C16 N5 88.5(5) . . . . ?
C13 C14 C15 C14 -1.9(9) . . . 6_556 ?
C13 C14 C15 C19 177.4(6) . . . . ?
C13 C14 C18 N7 -90.4(6) . . . . ?
C14 C18 N7 C24 -172.7(6) . . . . ?
C14 C18 N7 C25 10.3(9) . . . . ?
C15 C14 C18 N7 84.6(6) . . . . ?
C16 C12 C13 C14 -178.7(5) . . . . ?
C16 C12 C13 C17 -1.2(8) . . . . ?
C17 C13 C14 C15 -175.7(5) . . . . ?
C17 C13 C14 C18 -0.7(7) . . . . ?
C18 C14 C15 C14 -176.9(4) . . . 6_556 ?
C18 C14 C15 C19 2.4(9) . . . . ?
C20 C21 N5 C16 180.0 . . . . ?
C20 C21 N5 C22 0.0 . . . . ?
C21 C20 N4 C8 180.0 . . . . ?
C21 C20 N4 C22 0.0 . . . . ?
C23 C24 N7 C18 -177.5(6) . . . . ?
C23 C24 N7 C25 -0.1(9) . . . . ?
C24 C23 N6 C10 179.9(6) . . . . ?
C24 C23 N6 C25 0.7(9) . . . . ?
N4 C20 C21 N5 0.0 . . . . ?
N4 C22 N5 C16 180.0 . . . . ?
N4 C22 N5 C21 0.0 . . . . ?
N5 C22 N4 C8 180.0 . . . . ?
N5 C22 N4 C20 0.0 . . . . ?
N6 C23 C24 N7 -0.4(9) . . . . ?
N6 C25 N7 C18 177.9(5) . . . . ?
N6 C25 N7 C24 0.5(9) . . . . ?
N7 C25 N6 C10 180.0(5) . . . . ?
N7 C25 N6 C23 -0.8(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13 1 0 0.0201 -12.9965 1.0193 -0.0083 -0.2184 0.9144 0.2416
13 -1 0 0.0010 12.9965 -1.0193 0.0083 0.2184 -0.9144 -0.2416
-2 0 7 0.0675 -2.0187 -0.0099 6.9924 -0.9328 -0.0646 -0.0018
2 0 -7 0.0587 2.0187 0.0099 -6.9924 0.9328 0.0646 0.0018
-2 11 1 0.1588 -2.0034 11.0033 1.0055 -0.1525 -0.0438 0.9976
2 -11 0 0.1410 2.0006 -11.0052 -0.0064 0.0241 0.0141 -1.0012

_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_nyy2017090603a
_database_code_depnum_ccdc_archive 'CCDC 1840792'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H39 N6, Hg I4, I'
_chemical_formula_sum            'C33 H39 Hg I5 N6'
_chemical_formula_weight         1354.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H41N2I2Hg1
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   10.7081(3)
_cell_length_b                   16.2105(3)
_cell_length_c                   27.4270(8)
_cell_angle_alpha                90
_cell_angle_beta                 125.510(4)
_cell_angle_gamma                90
_cell_volume                     3875.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8490
_cell_measurement_theta_min      3.8790
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    7.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18683
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   19.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.3317  -99.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   17.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.3317  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   30.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -77.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   88.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   19.0000  -30.0000 194

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00   58.50   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000    0.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0439109000
_diffrn_orient_matrix_UB_12      -0.0333124000
_diffrn_orient_matrix_UB_13      0.0192396000
_diffrn_orient_matrix_UB_21      -0.0030992000
_diffrn_orient_matrix_UB_22      -0.0195987000
_diffrn_orient_matrix_UB_23      -0.0238103000
_diffrn_orient_matrix_UB_31      0.0684362000
_diffrn_orient_matrix_UB_32      0.0204813000
_diffrn_orient_matrix_UB_33      0.0085058000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6561
_reflns_number_total             7907
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.041
_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)+(0.0342P)²+3.9256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C18(H18A,H18B), C20(H20A,H20B), C28(H28A,H28B), C30(H30A,
 H30B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.9999(7) 0.7681(4) 0.3181(3) 0.0518(17) Uani 1 1 d . . . . .
H1 H 1.0207 0.7470 0.2920 0.062 Uiso 1 1 calc R . . . .
C2 C 1.0339(7) 0.8450(4) 0.3422(3) 0.0522(17) Uani 1 1 d . . . . .
H2 H 1.0832 0.8863 0.3359 0.063 Uiso 1 1 calc R . . . .
C3 C 0.9215(7) 0.7782(4) 0.3749(3) 0.0421(14) Uani 1 1 d . . . . .
H3 H 0.8791 0.7651 0.3954 0.051 Uiso 1 1 calc R . . . .
C4 C 0.1425(6) 0.8181(4) 0.2206(3) 0.0405(14) Uani 1 1 d . . . . .
H4 H 0.0458 0.7940 0.1971 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1737(6) 0.8958(4) 0.2419(3) 0.0421(14) Uani 1 1 d . . . . .
H5 H 0.1030 0.9353 0.2358 0.051 Uiso 1 1 calc R . . . .
C6 C 0.3903(6) 0.8352(3) 0.2714(3) 0.0343(13) Uani 1 1 d . . . . .
H6 H 0.4938 0.8261 0.2886 0.041 Uiso 1 1 calc R . . . .
C7 C 0.7196(6) 0.6442(4) 0.5346(2) 0.0409(14) Uani 1 1 d . . . . .
H7 H 0.7265 0.5961 0.5546 0.049 Uiso 1 1 calc R . . . .
C8 C 0.7480(6) 0.7211(4) 0.5572(3) 0.0394(14) Uani 1 1 d . . . . .
H8 H 0.7780 0.7363 0.5952 0.047 Uiso 1 1 calc R . . . .
C9 C 0.6811(6) 0.7282(4) 0.4651(2) 0.0366(13) Uani 1 1 d . . . . .
H9 H 0.6565 0.7489 0.4289 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8673(6) 0.6424(3) 0.3244(3) 0.0358(13) Uani 1 1 d . . . . .
H10A H 0.9451 0.6041 0.3533 0.043 Uiso 1 1 calc R . . . .
H10B H 0.8400 0.6275 0.2851 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7273(6) 0.6364(3) 0.3250(2) 0.0286(11) Uani 1 1 d . . . . .
C12 C 0.5844(6) 0.6647(3) 0.2752(2) 0.0274(11) Uani 1 1 d . . . . .
C13 C 0.4582(6) 0.6633(3) 0.2780(2) 0.0277(11) Uani 1 1 d . . . . .
C14 C 0.4720(6) 0.6356(3) 0.3293(2) 0.0296(11) Uani 1 1 d . . . . .
C15 C 0.6138(6) 0.6072(3) 0.3781(2) 0.0309(12) Uani 1 1 d . . . . .
C16 C 0.7435(6) 0.6081(3) 0.3768(2) 0.0316(12) Uani 1 1 d . . . . .
C17 C 0.5712(7) 0.6990(4) 0.2213(3) 0.0424(14) Uani 1 1 d . . . . .
H17A H 0.4822 0.6762 0.1855 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.6612 0.6847 0.2234 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.5617 0.7579 0.2207 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.3037(6) 0.6967(3) 0.2261(2) 0.0326(12) Uani 1 1 d . . . . .
H18A H 0.3005 0.6979 0.1900 0.039 Uiso 1 1 calc R . . . .
H18B H 0.2223 0.6607 0.2190 0.039 Uiso 1 1 calc R . . . .
C19 C 0.3374(7) 0.6395(4) 0.3332(3) 0.0467(16) Uani 1 1 d . . . . .
H19A H 0.2679 0.6819 0.3070 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.3733 0.6517 0.3737 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.2854 0.5873 0.3215 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.6329(6) 0.5788(4) 0.4343(2) 0.0365(13) Uani 1 1 d . . . . .
H20A H 0.5370 0.5554 0.4240 0.044 Uiso 1 1 calc R . . . .
H20B H 0.7106 0.5361 0.4533 0.044 Uiso 1 1 calc R . . . .
C21 C 0.8997(6) 0.5838(4) 0.4321(3) 0.0459(15) Uani 1 1 d . . . . .
H21A H 0.9075 0.6006 0.4673 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.9786 0.6105 0.4313 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.9119 0.5251 0.4326 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.8495(6) 0.9263(3) 0.4130(3) 0.0351(13) Uani 1 1 d . . . . .
C23 C 0.8616(6) 0.8996(3) 0.4638(3) 0.0360(13) Uani 1 1 d . . . . .
C24 C 0.7304(6) 0.8989(3) 0.4638(2) 0.0332(12) Uani 1 1 d . . . . .
C25 C 0.5875(6) 0.9253(3) 0.4130(3) 0.0322(12) Uani 1 1 d . . . . .
C26 C 0.5778(6) 0.9536(3) 0.3628(2) 0.0321(12) Uani 1 1 d . . . . .
C27 C 0.7076(6) 0.9530(3) 0.3618(3) 0.0328(12) Uani 1 1 d . . . . .
C28 C 0.9896(6) 0.9240(4) 0.4111(3) 0.0430(15) Uani 1 1 d . . . . .
H28A H 0.9925 0.9737 0.3921 0.052 Uiso 1 1 calc R . . . .
H28B H 1.0825 0.9220 0.4516 0.052 Uiso 1 1 calc R . . . .
C29 C 1.0124(7) 0.8674(4) 0.5183(3) 0.0495(16) Uani 1 1 d . . . . .
H29A H 1.0513 0.9055 0.5509 0.074 Uiso 1 1 calc GR . . . .
H29B H 1.0853 0.8618 0.5087 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.9960 0.8147 0.5295 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.7407(7) 0.8643(4) 0.5174(3) 0.0392(13) Uani 1 1 d . . . . .
H30A H 0.8389 0.8788 0.5539 0.047 Uiso 1 1 calc R . . . .
H30B H 0.6605 0.8881 0.5193 0.047 Uiso 1 1 calc R . . . .
C31 C 0.4457(7) 0.9203(4) 0.4123(3) 0.0493(16) Uani 1 1 d . . . . .
H31A H 0.4023 0.8660 0.4001 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.3720 0.9602 0.3846 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.4726 0.9315 0.4517 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.4220(6) 0.9789(4) 0.3080(3) 0.0384(13) Uani 1 1 d . . . . .
H32A H 0.3682 1.0110 0.3202 0.046 Uiso 1 1 calc R . . . .
H32B H 0.4353 1.0132 0.2823 0.046 Uiso 1 1 calc R . . . .
C33 C 0.6962(7) 0.9773(4) 0.3060(3) 0.0512(16) Uani 1 1 d . . . . .
H33A H 0.7383 0.9342 0.2957 0.077 Uiso 1 1 calc GR . . . .
H33B H 0.7526 1.0274 0.3135 0.077 Uiso 1 1 calc GR . . . .
H33C H 0.5905 0.9858 0.2736 0.077 Uiso 1 1 calc GR . . . .
N1 N 0.9296(5) 0.7278(3) 0.3394(2) 0.0348(10) Uani 1 1 d . . . . .
N2 N 0.9825(5) 0.8505(3) 0.3773(2) 0.0380(11) Uani 1 1 d . . . . .
N3 N 0.2802(5) 0.7805(3) 0.2401(2) 0.0334(10) Uani 1 1 d . . . . .
N4 N 0.3306(5) 0.9055(3) 0.2745(2) 0.0349(11) Uani 1 1 d . . . . .
N5 N 0.6785(5) 0.6488(3) 0.47709(19) 0.0329(10) Uani 1 1 d . . . . .
N6 N 0.7239(5) 0.7726(3) 0.51260(19) 0.0335(10) Uani 1 1 d . . . . .
Hg1 Hg 0.41250(3) 0.67814(2) 0.57208(2) 0.04687(8) Uani 1 1 d . . . . .
I1 I 0.41896(5) 0.84642(3) 0.55065(2) 0.05055(12) Uani 1 1 d . . . . .
I2 I 0.69175(5) 0.61072(3) 0.66442(2) 0.05324(12) Uani 1 1 d . . . . .
I3 I 0.20488(5) 0.64892(3) 0.60151(2) 0.05662(13) Uani 1 1 d . . . . .
I4 I 0.30138(4) 0.60507(3) 0.46147(2) 0.04685(12) Uani 1 1 d . . . . .
I5 I 0.91929(4) 0.58816(3) 0.18731(2) 0.04372(11) 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
C1 H1 0.9300 . ?
C1 C2 1.358(9) . ?
C1 N1 1.357(7) . ?
C2 H2 0.9300 . ?
C2 N2 1.360(8) . ?
C3 H3 0.9300 . ?
C3 N1 1.312(7) . ?
C3 N2 1.325(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(8) . ?
C4 N3 1.384(7) . ?
C5 H5 0.9300 . ?
C5 N4 1.380(7) . ?
C6 H6 0.9300 . ?
C6 N3 1.318(7) . ?
C6 N4 1.334(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.346(9) . ?
C7 N5 1.372(7) . ?
C8 H8 0.9300 . ?
C8 N6 1.375(7) . ?
C9 H9 0.9300 . ?
C9 N5 1.333(7) . ?
C9 N6 1.317(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.513(7) . ?
C10 N1 1.487(7) . ?
C11 C12 1.411(7) . ?
C11 C16 1.402(7) . ?
C12 C13 1.396(7) . ?
C12 C17 1.508(7) . ?
C13 C14 1.401(7) . ?
C13 C18 1.522(7) . ?
C14 C15 1.396(7) . ?
C14 C19 1.508(7) . ?
C15 C16 1.410(7) . ?
C15 C20 1.504(7) . ?
C16 C21 1.519(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N3 1.474(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N5 1.495(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.391(8) . ?
C22 C27 1.411(8) . ?
C22 C28 1.531(7) . ?
C23 C24 1.405(7) . ?
C23 C29 1.519(8) . ?
C24 C25 1.410(8) . ?
C24 C30 1.518(8) . ?
C25 C26 1.398(8) . ?
C25 C31 1.509(7) . ?
C26 C27 1.404(7) . ?
C26 C32 1.516(7) . ?
C27 C33 1.515(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 N2 1.485(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 N6 1.493(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 N4 1.474(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Hg1 I1 2.7997(5) . ?
Hg1 I2 2.7843(5) . ?
Hg1 I3 2.8112(5) . ?
Hg1 I4 2.7980(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 126.5 . . ?
N1 C1 H1 126.5 . . ?
N1 C1 C2 106.9(5) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 N2 107.5(5) . . ?
N2 C2 H2 126.3 . . ?
N1 C3 H3 124.9 . . ?
N1 C3 N2 110.1(5) . . ?
N2 C3 H3 124.9 . . ?
C5 C4 H4 126.2 . . ?
C5 C4 N3 107.7(5) . . ?
N3 C4 H4 126.2 . . ?
C4 C5 H5 126.6 . . ?
C4 C5 N4 106.9(5) . . ?
N4 C5 H5 126.6 . . ?
N3 C6 H6 125.2 . . ?
N3 C6 N4 109.6(4) . . ?
N4 C6 H6 125.2 . . ?
C8 C7 H7 125.8 . . ?
C8 C7 N5 108.3(5) . . ?
N5 C7 H7 125.8 . . ?
C7 C8 H8 126.9 . . ?
C7 C8 N6 106.2(5) . . ?
N6 C8 H8 126.9 . . ?
N5 C9 H9 125.4 . . ?
N6 C9 H9 125.4 . . ?
N6 C9 N5 109.2(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
N1 C10 C11 110.2(4) . . ?
C12 C11 C10 119.5(5) . . ?
C16 C11 C10 119.4(5) . . ?
C16 C11 C12 120.9(4) . . ?
C11 C12 C17 120.0(4) . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 C17 121.1(4) . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 C18 120.3(4) . . ?
C14 C13 C18 118.4(4) . . ?
C13 C14 C19 120.8(5) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 C19 119.8(5) . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 C20 120.5(5) . . ?
C16 C15 C20 118.7(5) . . ?
C11 C16 C15 119.0(5) . . ?
C11 C16 C21 120.8(5) . . ?
C15 C16 C21 120.1(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N3 C18 C13 110.0(4) . . ?
N3 C18 H18A 109.7 . . ?
N3 C18 H18B 109.7 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N5 C20 C15 111.2(4) . . ?
N5 C20 H20A 109.4 . . ?
N5 C20 H20B 109.4 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.8(5) . . ?
C23 C22 C28 120.2(5) . . ?
C27 C22 C28 119.0(5) . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 C29 121.3(5) . . ?
C24 C23 C29 119.3(5) . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 C30 119.5(5) . . ?
C25 C24 C30 119.7(5) . . ?
C24 C25 C31 120.2(5) . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 C31 120.5(5) . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 C32 118.4(5) . . ?
C27 C26 C32 120.9(5) . . ?
C22 C27 C33 119.5(5) . . ?
C26 C27 C22 119.3(5) . . ?
C26 C27 C33 121.1(5) . . ?
C22 C28 H28A 109.6 . . ?
C22 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N2 C28 C22 110.2(4) . . ?
N2 C28 H28A 109.6 . . ?
N2 C28 H28B 109.6 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.6 . . ?
C24 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N6 C30 C24 110.2(4) . . ?
N6 C30 H30A 109.6 . . ?
N6 C30 H30B 109.6 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.6 . . ?
C26 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N4 C32 C26 110.4(4) . . ?
N4 C32 H32A 109.6 . . ?
N4 C32 H32B 109.6 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C10 126.9(5) . . ?
C3 N1 C1 108.2(5) . . ?
C3 N1 C10 124.9(4) . . ?
C2 N2 C28 126.9(5) . . ?
C3 N2 C2 107.3(5) . . ?
C3 N2 C28 125.8(5) . . ?
C4 N3 C18 127.7(5) . . ?
C6 N3 C4 107.8(5) . . ?
C6 N3 C18 124.4(4) . . ?
C5 N4 C32 127.9(5) . . ?
C6 N4 C5 108.0(5) . . ?
C6 N4 C32 124.1(4) . . ?
C7 N5 C20 127.0(5) . . ?
C9 N5 C7 107.3(5) . . ?
C9 N5 C20 125.6(4) . . ?
C8 N6 C30 125.1(5) . . ?
C9 N6 C8 109.0(5) . . ?
C9 N6 C30 125.9(5) . . ?
I1 Hg1 I3 110.154(16) . . ?
I2 Hg1 I1 115.401(16) . . ?
I2 Hg1 I3 106.457(17) . . ?
I2 Hg1 I4 112.071(16) . . ?
I4 Hg1 I1 103.392(16) . . ?
I4 Hg1 I3 109.318(15) . . ?

_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_nyy2018042401
_database_code_depnum_ccdc_archive 'CCDC 1853422'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C33 H39 N6, 2(H2 O), I'
_chemical_formula_sum            'C33 H43 Br2 I N6 O2'
_chemical_formula_weight         842.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N2Cu1I1
_chemical_oxdiff_usercomment     1
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.0714(5)
_cell_length_b                   17.5006(5)
_cell_length_c                   10.6518(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.604(7)
_cell_angle_gamma                90
_cell_volume                     1693.09(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0510
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7436
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.292
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega   26.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -19.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -99.0000 -120.0000 34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0776124000
_diffrn_orient_matrix_UB_12      0.0025471000
_diffrn_orient_matrix_UB_13      0.0254238000
_diffrn_orient_matrix_UB_21      0.0063890000
_diffrn_orient_matrix_UB_22      0.0073649000
_diffrn_orient_matrix_UB_23      0.0679469000
_diffrn_orient_matrix_UB_31      0.0060906000
_diffrn_orient_matrix_UB_32      -0.0397131000
_diffrn_orient_matrix_UB_33      0.0141898000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2482
_reflns_number_total             3569
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.033
_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)+(0.0441P)²+2.1976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1A
 0.9 with sigma of 0.02
 O1-H1B
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1A)
4. Others
 Sof(I1A)=0.5*(1-FVAR(2))
 Sof(I1)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.90066(7) 0.54757(3) 0.73632(6) 0.04382(19) Uani 1 1 d . . . . .
C1 C 0.2970(5) 0.3979(2) 0.9170(5) 0.0257(10) Uani 1 1 d . . . . .
C2 C 0.2994(5) 0.3997(2) 0.7869(5) 0.0271(10) Uani 1 1 d . . . . .
C3 C 0.4369(5) 0.3987(2) 0.7806(5) 0.0264(10) Uani 1 1 d . . . . .
C4 C 0.5697(5) 0.3984(2) 0.9020(5) 0.0294(11) Uani 1 1 d . . . . .
C5 C 0.5638(5) 0.3974(2) 1.0329(5) 0.0268(11) Uani 1 1 d . . . . .
C6 C 0.4287(5) 0.3963(2) 1.0412(5) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.1514(5) 0.3913(2) 0.9276(5) 0.0292(11) Uani 1 1 d . . . . .
H7A H 0.1519 0.4253 0.9998 0.035 Uiso 1 1 calc R . . . .
H7B H 0.0712 0.4064 0.8401 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1570(6) 0.3982(3) 0.6545(5) 0.0413(13) Uani 1 1 d . . . . .
H8A H 0.1003 0.4431 0.6503 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.1014 0.3535 0.6539 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.1789 0.3972 0.5753 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.4392(6) 0.3924(3) 0.6393(5) 0.0346(12) Uani 1 1 d . . . . .
H9A H 0.3648 0.4257 0.5732 0.041 Uiso 1 1 calc R . . . .
H9B H 0.5345 0.4084 0.6466 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7166(6) 0.3962(3) 0.8942(6) 0.0473(15) Uani 1 1 d . . . . .
H10A H 0.7196 0.3526 0.8409 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.7948 0.3927 0.9866 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.7283 0.4420 0.8504 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.7060(5) 0.3930(2) 1.1658(5) 0.0334(12) Uani 1 1 d . . . . .
H11A H 0.7823 0.4217 1.1540 0.040 Uiso 1 1 calc R . . . .
H11B H 0.6913 0.4158 1.2418 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4248(6) 0.3893(3) 1.1810(5) 0.0374(12) Uani 1 1 d . . . . .
H12A H 0.4452 0.3374 1.2130 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.3290 0.4035 1.1720 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.4976 0.4224 1.2468 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.0685(6) 0.2888(3) 1.0476(5) 0.0323(11) Uani 1 1 d . . . . .
H13 H 0.0339 0.3203 1.0973 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1628(7) 0.2500 0.9081(7) 0.0274(15) Uani 1 2 d S T P . .
H14 H 0.2036 0.2500 0.8447 0.033 Uiso 1 2 calc RS T P . .
C15 C 0.3344(7) 0.2890(3) 0.4538(6) 0.0451(14) Uani 1 1 d . . . . .
H15 H 0.2910 0.3206 0.3764 0.054 Uiso 1 1 calc R . . . .
C16 C 0.4564(8) 0.2500 0.6683(7) 0.0314(16) Uani 1 2 d S T P . .
H16 H 0.5124 0.2500 0.7643 0.038 Uiso 1 2 calc RS T P . .
C17 C 0.6747(8) 0.2500 1.1425(8) 0.0368(18) Uani 1 2 d S T P . .
H17 H 0.5790 0.2500 1.0723 0.044 Uiso 1 2 calc RS T P . .
C18 C 0.8870(6) 0.2888(3) 1.2997(5) 0.0395(13) Uani 1 1 d . . . . .
H18 H 0.9638 0.3203 1.3569 0.047 Uiso 1 1 calc R . . . .
N1 N 0.1292(4) 0.3122(2) 0.9606(4) 0.0256(9) Uani 1 1 d . . . . .
N2 N 0.4101(5) 0.3120(2) 0.5889(4) 0.0289(9) Uani 1 1 d . . . . .
N3 N 0.7536(4) 0.3122(2) 1.2003(4) 0.0277(9) Uani 1 1 d . . . . .
O1 O 0.7161(9) 0.4310(3) 0.4829(6) 0.117(2) Uani 1 1 d D . . . .
H1A H 0.786(9) 0.448(6) 0.563(6) 0.175 Uiso 1 1 d DR . . . .
H1B H 0.738(13) 0.382(2) 0.510(12) 0.175 Uiso 1 1 d DR . . . .
I1 I 0.2007(3) 0.7500 0.3684(4) 0.0624(5) Uani 0.926(10) 2 d S T P A 1
I1A I 0.244(3) 0.7500 0.426(4) 0.0624(5) Uani 0.074(10) 2 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(6) . ?
C1 C6 1.412(6) . ?
C1 C7 1.523(6) . ?
C2 C3 1.416(6) . ?
C2 C8 1.516(7) . ?
C3 C4 1.402(7) . ?
C3 C9 1.519(6) . ?
C4 C5 1.421(7) . ?
C4 C10 1.517(7) . ?
C5 C6 1.402(6) . ?
C5 C11 1.519(6) . ?
C6 C12 1.512(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.470(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.489(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N3 1.487(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C13 1.359(9) 4_565 ?
C13 H13 0.9300 . ?
C13 N1 1.375(6) . ?
C14 H14 0.9300 . ?
C14 N1 1.332(5) 4_565 ?
C14 N1 1.332(5) . ?
C15 C15 1.365(10) 4_565 ?
C15 H15 0.9300 . ?
C15 N2 1.365(6) . ?
C16 H16 0.9300 . ?
C16 N2 1.330(5) . ?
C16 N2 1.330(5) 4_565 ?
C17 H17 0.9300 . ?
C17 N3 1.332(6) . ?
C17 N3 1.332(6) 4_565 ?
C18 C18 1.360(10) 4_565 ?
C18 H18 0.9300 . ?
C18 N3 1.365(6) . ?
O1 H1A 0.89(2) . ?
O1 H1B 0.90(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
C2 C1 C6 121.3(4) . . ?
C2 C1 C7 120.3(4) . . ?
C6 C1 C7 118.3(4) . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 C8 120.5(4) . . ?
C3 C2 C8 120.5(4) . . ?
C2 C3 C9 118.8(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 C9 119.8(4) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 C10 120.9(4) . . ?
C5 C4 C10 120.6(5) . . ?
C4 C5 C11 119.5(4) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 C11 119.4(4) . . ?
C1 C6 C12 120.8(4) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C12 120.2(4) . . ?
C1 C7 H7A 109.7 . . ?
C1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C7 C1 109.9(3) . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.7 . . ?
C3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C9 C3 110.0(4) . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C11 C5 110.6(4) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C13 H13 126.3 4_565 . ?
C13 C13 N1 107.3(2) 4_565 . ?
N1 C13 H13 126.3 . . ?
N1 C14 H14 125.2 . . ?
N1 C14 H14 125.2 4_565 . ?
N1 C14 N1 109.5(6) 4_565 . ?
C15 C15 H15 126.4 4_565 . ?
C15 C15 N2 107.1(3) 4_565 . ?
N2 C15 H15 126.4 . . ?
N2 C16 H16 125.4 4_565 . ?
N2 C16 H16 125.4 . . ?
N2 C16 N2 109.3(6) 4_565 . ?
N3 C17 H17 125.1 4_565 . ?
N3 C17 H17 125.1 . . ?
N3 C17 N3 109.7(6) 4_565 . ?
C18 C18 H18 126.3 4_565 . ?
C18 C18 N3 107.5(3) 4_565 . ?
N3 C18 H18 126.3 . . ?
C13 N1 C7 126.9(4) . . ?
C14 N1 C7 125.2(4) . . ?
C14 N1 C13 107.9(4) . . ?
C15 N2 C9 126.2(4) . . ?
C16 N2 C9 125.5(4) . . ?
C16 N2 C15 108.2(4) . . ?
C17 N3 C11 126.8(4) . . ?
C17 N3 C18 107.7(4) . . ?
C18 N3 C11 125.5(4) . . ?
H1A O1 H1B 91(9) . . ?

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
O1 H1A Br1 0.89(2) 2.44(6) 3.251(6) 152(10) .

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
C1 C2 C3 C4 -1.9(6) . . . . ?
C1 C2 C3 C9 173.7(4) . . . . ?
C1 C7 N1 C13 141.8(5) . . . . ?
C1 C7 N1 C14 -39.5(7) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
C2 C1 C6 C12 -176.1(4) . . . . ?
C2 C1 C7 N1 101.1(5) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C2 C3 C4 C10 179.1(4) . . . . ?
C2 C3 C9 N2 -77.3(5) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C11 177.0(4) . . . . ?
C3 C9 N2 C15 145.3(5) . . . . ?
C3 C9 N2 C16 -36.2(7) . . . . ?
C4 C3 C9 N2 98.4(5) . . . . ?
C4 C5 C6 C1 -1.5(6) . . . . ?
C4 C5 C6 C12 175.4(4) . . . . ?
C4 C5 C11 N3 -85.4(5) . . . . ?
C5 C11 N3 C17 -11.8(7) . . . . ?
C5 C11 N3 C18 169.3(5) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C6 C1 C2 C8 177.5(4) . . . . ?
C6 C1 C7 N1 -74.2(5) . . . . ?
C6 C5 C11 N3 91.2(5) . . . . ?
C7 C1 C2 C3 -174.2(4) . . . . ?
C7 C1 C2 C8 2.4(6) . . . . ?
C7 C1 C6 C5 176.0(4) . . . . ?
C7 C1 C6 C12 -0.9(6) . . . . ?
C8 C2 C3 C4 -178.6(4) . . . . ?
C8 C2 C3 C9 -2.9(6) . . . . ?
C9 C3 C4 C5 -174.4(4) . . . . ?
C9 C3 C4 C10 3.5(6) . . . . ?
C10 C4 C5 C6 -177.4(4) . . . . ?
C10 C4 C5 C11 -0.9(6) . . . . ?
C11 C5 C6 C1 -178.0(4) . . . . ?
C11 C5 C6 C12 -1.1(6) . . . . ?
C13 C13 N1 C7 179.8(4) 4_565 . . . ?
C13 C13 N1 C14 0.8(4) 4_565 . . . ?
C15 C15 N2 C9 179.6(4) 4_565 . . . ?
C15 C15 N2 C16 0.8(5) 4_565 . . . ?
C18 C18 N3 C11 179.5(4) 4_565 . . . ?
C18 C18 N3 C17 0.4(5) 4_565 . . . ?
N1 C14 N1 C7 179.7(3) 4_565 . . . ?
N1 C14 N1 C13 -1.4(7) 4_565 . . . ?
N2 C16 N2 C9 179.9(3) 4_565 . . . ?
N2 C16 N2 C15 -1.4(8) 4_565 . . . ?
N3 C17 N3 C11 -179.8(3) 4_565 . . . ?
N3 C17 N3 C18 -0.7(8) 4_565 . . . ?

_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_nyy2017102304
_database_code_depnum_ccdc_archive 'CCDC 1853421'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 N6, 3(I), 3(H2 O)'
_chemical_formula_sum            'C30 H39 I3 N6 O3'
_chemical_formula_weight         912.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N1O5I2Ag1
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7246(3)
_cell_length_b                   18.8111(5)
_cell_length_c                   11.1783(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.852(5)
_cell_angle_gamma                90
_cell_volume                     1702.76(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4080
_cell_measurement_theta_min      3.8760
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7242
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   73.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9098  178.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   64.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9098    0.0000  -30.0000 196

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   24.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9098  -37.0000  -60.0000 142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0470885000
_diffrn_orient_matrix_UB_12      0.0236262000
_diffrn_orient_matrix_UB_13      -0.0221112000
_diffrn_orient_matrix_UB_21      -0.0560818000
_diffrn_orient_matrix_UB_22      -0.0049800000
_diffrn_orient_matrix_UB_23      -0.0643314000
_diffrn_orient_matrix_UB_31      -0.0480443000
_diffrn_orient_matrix_UB_32      0.0289640000
_diffrn_orient_matrix_UB_33      0.0069722000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.479
_reflns_Friedel_fraction_full    0.532
_reflns_Friedel_fraction_max     0.509
_reflns_number_gt                4280
_reflns_number_total             5278
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 1096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.001
_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)+(0.0103P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3B-O3
 0.9 with sigma of 0.02
 H3A-O3
 0.9 with sigma of 0.02
 O2-H2A
 0.9 with sigma of 0.02
 O2-H2B
 0.9 with sigma of 0.02
 O1-H1A
 0.9 with sigma of 0.02
 O1-H1B
 0.9 with sigma of 0.02
 H3A-H3B
 1.38 with sigma of 0.04
 H2A-H2B
 1.38 with sigma of 0.04
 H1B-H1A
 1.38 with sigma of 0.04
3.a Riding coordinates:
 O1(H1A,H1B), O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B), C28(H28A,
 H28B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C11(H11), C13(H13), C15(H15)
3.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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
C1 C -0.0359(14) 0.4221(5) 0.2045(10) 0.049(3) Uani 1 1 d . . . . .
H1 H -0.1137 0.3858 0.1810 0.059 Uiso 1 1 calc R . . . .
C2 C 0.1123(14) 0.4220(5) 0.1952(11) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.1582 0.3844 0.1660 0.061 Uiso 1 1 calc R . . . .
C3 C 0.0846(12) 0.5247(5) 0.2724(9) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.1051 0.5709 0.3044 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1022(16) 0.8712(6) 0.1611(12) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.1560 0.9098 0.1422 0.065 Uiso 1 1 calc R . . . .
C5 C -0.0441(17) 0.8724(6) 0.1772(12) 0.060(3) Uani 1 1 d . . . . .
H5 H -0.1115 0.9119 0.1689 0.072 Uiso 1 1 calc R . . . .
C6 C 0.0454(13) 0.7637(6) 0.2061(10) 0.043(3) Uani 1 1 d . . . . .
H6 H 0.0520 0.7151 0.2221 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4898(14) 0.6180(5) 0.7770(9) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.5869 0.5962 0.8304 0.051 Uiso 1 1 calc R . . . .
C8 C 0.3445(12) 0.6181(5) 0.7925(9) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.3227 0.5962 0.8591 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3131(11) 0.6796(6) 0.6187(9) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.2675 0.7077 0.5455 0.047 Uiso 1 1 calc R . . . .
C10 C 0.3881(11) 0.5828(5) 0.2800(10) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.4773(11) 0.5940(5) 0.4124(9) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.5146 0.5550 0.4668 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5107(11) 0.6622(5) 0.4633(9) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.4604(12) 0.7195(5) 0.3831(9) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.4840 0.7651 0.4169 0.043 Uiso 1 1 calc R . . . .
C14 C 0.3732(12) 0.7103(5) 0.2500(9) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.3394(12) 0.6422(5) 0.2012(10) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.2824 0.6359 0.1132 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3441(12) 0.5088(5) 0.2279(12) 0.044(3) Uani 1 1 d . . . . .
H16A H 0.3354 0.5074 0.1388 0.053 Uiso 1 1 calc R . . . .
H16B H 0.4308 0.4761 0.2770 0.053 Uiso 1 1 calc R . . . .
C17 C 0.5900(11) 0.6720(6) 0.6073(9) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.6844 0.6406 0.6422 0.056 Uiso 1 1 calc R . . . .
H17B H 0.6286 0.7206 0.6267 0.056 Uiso 1 1 calc R . . . .
C18 C 0.3068(13) 0.7738(5) 0.1642(10) 0.043(3) Uani 1 1 d . . . . .
H18A H 0.3902 0.8108 0.1863 0.052 Uiso 1 1 calc R . . . .
H18B H 0.2819 0.7603 0.0751 0.052 Uiso 1 1 calc R . . . .
C19 C -0.1676(11) 0.5862(5) 0.3399(9) 0.037(2) Uani 1 1 d . . . . .
C20 C -0.2156(11) 0.6480(6) 0.2617(9) 0.034(2) Uani 1 1 d . . . . .
C21 C -0.1803(12) 0.7156(6) 0.3172(9) 0.035(2) Uani 1 1 d . . . . .
C22 C -0.0928(11) 0.7235(6) 0.4523(10) 0.038(2) Uani 1 1 d . . . . .
C23 C -0.0442(11) 0.6605(6) 0.5277(9) 0.034(2) Uani 1 1 d . . . . .
C24 C -0.0827(11) 0.5937(6) 0.4732(10) 0.039(3) Uani 1 1 d . . . . .
C26 C -0.1977(12) 0.5142(5) 0.2791(11) 0.045(3) Uani 1 1 d . . . . .
H26A H -0.2253 0.4813 0.3349 0.054 Uiso 1 1 calc R . . . .
H26B H -0.2910 0.5165 0.1977 0.054 Uiso 1 1 calc R . . . .
C27 C -0.3063(13) 0.6391(6) 0.1173(10) 0.053(3) Uani 1 1 d . . . . .
H27A H -0.2546 0.6022 0.0864 0.079 Uiso 1 1 calc GR . . . .
H27B H -0.3023 0.6830 0.0746 0.079 Uiso 1 1 calc GR . . . .
H27C H -0.4193 0.6266 0.0998 0.079 Uiso 1 1 calc GR . . . .
C28 C -0.2222(12) 0.7813(6) 0.2343(10) 0.047(3) Uani 1 1 d . . . . .
H28A H -0.3125 0.7712 0.1537 0.057 Uiso 1 1 calc R . . . .
H28B H -0.2570 0.8188 0.2781 0.057 Uiso 1 1 calc R . . . .
C29 C -0.0507(14) 0.7968(5) 0.5094(11) 0.057(3) Uani 1 1 d . . . . .
H29A H -0.1468 0.8179 0.5172 0.085 Uiso 1 1 calc GR . . . .
H29B H -0.0142 0.8257 0.4544 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.0356 0.7935 0.5931 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.0627(11) 0.6682(5) 0.6719(9) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.0498 0.7156 0.7009 0.044 Uiso 1 1 calc R . . . .
H30B H 0.0264 0.6343 0.7212 0.044 Uiso 1 1 calc R . . . .
C31 C -0.0278(15) 0.5282(6) 0.5583(11) 0.053(3) Uani 1 1 d . . . . .
H31A H 0.0904 0.5246 0.5901 0.080 Uiso 1 1 calc GR . . . .
H31B H -0.0758 0.4865 0.5090 0.080 Uiso 1 1 calc GR . . . .
H31C H -0.0634 0.5321 0.6297 0.080 Uiso 1 1 calc GR . . . .
I3 I 0.52042(10) 0.32026(4) 0.13691(7) 0.0603(2) Uani 1 1 d . . . . .
N1 N -0.0502(10) 0.4873(4) 0.2563(8) 0.0330(19) Uani 1 1 d . . . . .
N2 N 0.1845(10) 0.4861(4) 0.2357(8) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.1561(10) 0.8017(4) 0.1779(7) 0.037(2) Uani 1 1 d . . . . .
N4 N -0.0743(10) 0.8051(4) 0.2077(8) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.4674(9) 0.6559(4) 0.6678(7) 0.0336(19) Uani 1 1 d . . . . .
N6 N 0.2346(9) 0.6557(4) 0.6938(7) 0.0314(19) Uani 1 1 d . . . . .
O2 O 0.6995(15) 0.3619(7) 0.4743(12) 0.123(4) Uani 1 1 d D . . . .
H2A H 0.68(2) 0.34(5) 0.40(4) 1.3(10) Uiso 1 1 d D . . . .
H2B H 0.594(7) 0.374(7) 0.463(13) 0.08(5) Uiso 1 1 d D . . . .
O1 O 0.4731(16) 0.4768(5) 0.9551(11) 0.133(5) Uani 1 1 d D . . . .
H1A H 0.5042 0.4688 0.8870 0.09(5) Uiso 1 1 d DR . . . .
H1B H 0.4582 0.4338 0.9837 0.10(5) Uiso 1 1 d DR . . . .
O3 O 0.8897(13) 0.7530(5) 0.8851(10) 0.089(3) Uani 1 1 d D . . . .
H3A H 0.8208 0.7707 0.9197 0.11(6) Uiso 1 1 d DR . . . .
H3B H 0.8468 0.7057 0.8813 0.8(5) Uiso 1 1 d DR . . . .
I1 I 0.95916(8) 0.56659(3) 0.92522(6) 0.04370(18) Uani 1 1 d . . . . .
I2 I 0.42834(10) 0.43384(4) 0.61831(8) 0.0596(2) 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
C1 H1 0.9300 . ?
C1 C2 1.335(13) . ?
C1 N1 1.380(12) . ?
C2 H2 0.9300 . ?
C2 N2 1.358(12) . ?
C3 H3 0.9300 . ?
C3 N1 1.325(11) . ?
C3 N2 1.313(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(16) . ?
C4 N3 1.379(12) . ?
C5 H5 0.9300 . ?
C5 N4 1.363(13) . ?
C6 H6 0.9300 . ?
C6 N3 1.330(12) . ?
C6 N4 1.308(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.341(13) . ?
C7 N5 1.364(11) . ?
C8 H8 0.9300 . ?
C8 N6 1.360(11) . ?
C9 H9 0.9300 . ?
C9 N5 1.328(11) . ?
C9 N6 1.343(11) . ?
C10 C11 1.408(13) . ?
C10 C15 1.388(13) . ?
C10 C16 1.502(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(13) . ?
C12 C13 1.366(13) . ?
C12 C17 1.509(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(13) . ?
C14 C15 1.382(13) . ?
C14 C18 1.507(13) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N2 1.490(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N5 1.494(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N3 1.476(11) . ?
C19 C20 1.419(13) . ?
C19 C24 1.403(13) . ?
C19 C26 1.495(13) . ?
C20 C21 1.398(13) . ?
C20 C27 1.519(13) . ?
C21 C22 1.424(13) . ?
C21 C28 1.506(13) . ?
C22 C23 1.423(13) . ?
C22 C29 1.507(14) . ?
C23 C24 1.383(13) . ?
C23 C30 1.540(12) . ?
C24 C31 1.521(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N1 1.491(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 N4 1.497(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 N6 1.446(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O2 H2A 0.90(3) . ?
O2 H2B 0.91(3) . ?
O1 H1A 0.9106 . ?
O1 H1B 0.8972 . ?
O3 H3A 0.8919 . ?
O3 H3B 0.9607 . ?

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
C2 C1 H1 127.0 . . ?
C2 C1 N1 106.0(9) . . ?
N1 C1 H1 127.0 . . ?
C1 C2 H2 125.8 . . ?
C1 C2 N2 108.4(9) . . ?
N2 C2 H2 125.8 . . ?
N1 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
N2 C3 N1 108.8(8) . . ?
C5 C4 H4 126.6 . . ?
C5 C4 N3 106.8(10) . . ?
N3 C4 H4 126.6 . . ?
C4 C5 H5 126.4 . . ?
C4 C5 N4 107.2(10) . . ?
N4 C5 H5 126.4 . . ?
N3 C6 H6 125.1 . . ?
N4 C6 H6 125.1 . . ?
N4 C6 N3 109.7(9) . . ?
C8 C7 H7 126.7 . . ?
C8 C7 N5 106.7(9) . . ?
N5 C7 H7 126.7 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 N6 108.1(9) . . ?
N6 C8 H8 125.9 . . ?
N5 C9 H9 126.2 . . ?
N5 C9 N6 107.7(8) . . ?
N6 C9 H9 126.2 . . ?
C11 C10 C16 120.5(9) . . ?
C15 C10 C11 117.7(9) . . ?
C15 C10 C16 121.8(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(9) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C17 119.6(10) . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 C17 120.7(9) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(9) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C18 120.3(9) . . ?
C15 C14 C13 118.9(9) . . ?
C15 C14 C18 120.6(9) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 C10 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C16 C10 110.6(7) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C12 C17 H17A 109.7 . . ?
C12 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N5 C17 C12 109.7(7) . . ?
N5 C17 H17A 109.7 . . ?
N5 C17 H17B 109.7 . . ?
C14 C18 H18A 109.4 . . ?
C14 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N3 C18 C14 111.2(7) . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C20 C19 C26 120.1(9) . . ?
C24 C19 C20 119.3(9) . . ?
C24 C19 C26 120.5(9) . . ?
C19 C20 C27 118.8(9) . . ?
C21 C20 C19 120.4(9) . . ?
C21 C20 C27 120.8(9) . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 C28 120.7(9) . . ?
C22 C21 C28 118.6(9) . . ?
C21 C22 C29 119.7(9) . . ?
C23 C22 C21 117.7(9) . . ?
C23 C22 C29 122.6(9) . . ?
C22 C23 C30 118.2(9) . . ?
C24 C23 C22 121.7(9) . . ?
C24 C23 C30 119.9(9) . . ?
C19 C24 C31 120.2(9) . . ?
C23 C24 C19 120.3(9) . . ?
C23 C24 C31 119.5(9) . . ?
C19 C26 H26A 109.3 . . ?
C19 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
N1 C26 C19 111.7(8) . . ?
N1 C26 H26A 109.3 . . ?
N1 C26 H26B 109.3 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.7 . . ?
C21 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N4 C28 C21 109.8(8) . . ?
N4 C28 H28A 109.7 . . ?
N4 C28 H28B 109.7 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C30 H30A 109.6 . . ?
C23 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N6 C30 C23 110.4(7) . . ?
N6 C30 H30A 109.6 . . ?
N6 C30 H30B 109.6 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C26 126.3(8) . . ?
C3 N1 C1 108.4(8) . . ?
C3 N1 C26 125.1(8) . . ?
C2 N2 C16 124.3(8) . . ?
C3 N2 C2 108.4(8) . . ?
C3 N2 C16 127.1(8) . . ?
C4 N3 C18 126.4(9) . . ?
C6 N3 C4 107.5(9) . . ?
C6 N3 C18 126.0(8) . . ?
C5 N4 C28 126.1(9) . . ?
C6 N4 C5 108.7(9) . . ?
C6 N4 C28 125.2(9) . . ?
C7 N5 C17 128.5(8) . . ?
C9 N5 C7 109.4(8) . . ?
C9 N5 C17 122.1(8) . . ?
C8 N6 C30 126.5(8) . . ?
C9 N6 C8 108.2(8) . . ?
C9 N6 C30 125.3(8) . . ?
H2A O2 H2B 99(6) . . ?
H1A O1 H1B 106.1 . . ?
H3A O3 H3B 92.9 . . ?

_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_nyy2017102303
_database_code_depnum_ccdc_archive 'CCDC 1840767'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 N6, I5 Pb'
_chemical_formula_sum            'C30 H33 I5 N6 Pb'
_chemical_formula_weight         1319.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H33N6I5Pb1
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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7292(4)
_cell_length_b                   13.9897(6)
_cell_length_c                   15.3377(7)
_cell_angle_alpha                90.287(3)
_cell_angle_beta                 98.190(4)
_cell_angle_gamma                99.191(3)
_cell_volume                     1829.38(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5660
_cell_measurement_theta_min      3.7560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.859
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.2253
_exptl_crystal_size_mid          0.1226
_exptl_crystal_size_min          0.0526
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.446
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   24.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   24.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   84.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  178.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   86.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   37.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   35.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -57.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00   84.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   37.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   17.00   81.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000  120.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0387702000
_diffrn_orient_matrix_UB_12      -0.0245172000
_diffrn_orient_matrix_UB_13      -0.0395861000
_diffrn_orient_matrix_UB_21      -0.0045323000
_diffrn_orient_matrix_UB_22      -0.0447181000
_diffrn_orient_matrix_UB_23      0.0218394000
_diffrn_orient_matrix_UB_31      -0.0734678000
_diffrn_orient_matrix_UB_32      0.0062660000
_diffrn_orient_matrix_UB_33      0.0118616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5756
_reflns_number_total             7435
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.170
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+5.5582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B), C27(H27A,
 H27B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C11(H11), C13(H13), C15(H15)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
C1 C 0.9134(12) 1.0826(7) 0.1601(7) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.9808 1.1370 0.1463 0.058 Uiso 1 1 calc R . . . .
C2 C 0.7564(10) 1.0690(7) 0.1424(7) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.6951 1.1115 0.1142 0.055 Uiso 1 1 calc R . . . .
C3 C 0.8262(9) 0.9417(6) 0.2082(6) 0.0307(19) Uani 1 1 d . . . . .
H3 H 0.8218 0.8810 0.2331 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7154(10) 0.6105(6) 0.0207(6) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.6455 0.6136 -0.0306 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8716(11) 0.6234(7) 0.0278(6) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.9307 0.6364 -0.0179 0.048 Uiso 1 1 calc R . . . .
C6 C 0.8070(9) 0.5934(6) 0.1581(5) 0.0281(18) Uani 1 1 d . . . . .
H6 H 0.8130 0.5820 0.2181 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7339(12) 0.6750(9) 0.5514(7) 0.062(3) Uani 1 1 d . . . . .
H7 H 0.6672 0.6501 0.5909 0.075 Uiso 1 1 calc R . . . .
C8 C 0.8909(13) 0.6827(9) 0.5641(7) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.9538 0.6664 0.6142 0.077 Uiso 1 1 calc R . . . .
C9 C 0.8156(9) 0.7343(7) 0.4335(5) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.8170 0.7584 0.3772 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5235(9) 0.8367(6) 0.2093(5) 0.0269(18) Uani 1 1 d . . . . .
C11 C 0.5153(8) 0.7560(5) 0.1540(5) 0.0245(17) Uani 1 1 d . . . . .
H11 H 0.5138 0.7637 0.0937 0.029 Uiso 1 1 calc R . . . .
C12 C 0.5095(8) 0.6634(5) 0.1890(5) 0.0220(16) Uani 1 1 d . . . . .
C13 C 0.5057(9) 0.6532(6) 0.2788(6) 0.0283(18) Uani 1 1 d . . . . .
H13 H 0.4970 0.5917 0.3022 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5146(9) 0.7326(6) 0.3338(5) 0.0286(18) Uani 1 1 d . . . . .
C15 C 0.5229(9) 0.8245(6) 0.2994(6) 0.0313(19) Uani 1 1 d . . . . .
H15 H 0.5281 0.8781 0.3365 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5374(9) 0.9351(6) 0.1695(6) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.4884 0.9291 0.1084 0.040 Uiso 1 1 calc R . . . .
H16B H 0.4828 0.9764 0.2008 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5191(9) 0.5791(6) 0.1300(5) 0.0284(18) Uani 1 1 d . . . . .
H17A H 0.4990 0.5190 0.1608 0.034 Uiso 1 1 calc R . . . .
H17B H 0.4410 0.5765 0.0780 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5271(10) 0.7189(8) 0.4319(6) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.4958 0.7737 0.4596 0.048 Uiso 1 1 calc R . . . .
H18B H 0.4565 0.6610 0.4435 0.048 Uiso 1 1 calc R . . . .
C19 C 1.1164(9) 0.7144(6) 0.2261(6) 0.0292(19) Uani 1 1 d . . . . .
C20 C 1.1172(8) 0.6907(6) 0.3154(6) 0.0276(18) Uani 1 1 d . . . . .
C21 C 1.1172(8) 0.7647(6) 0.3779(5) 0.0273(18) Uani 1 1 d . . . . .
C22 C 1.1176(9) 0.8611(6) 0.3516(6) 0.0315(19) Uani 1 1 d . . . . .
C23 C 1.1230(9) 0.8841(6) 0.2636(6) 0.0284(18) Uani 1 1 d . . . . .
C24 C 1.1190(8) 0.8109(6) 0.2009(5) 0.0270(18) Uani 1 1 d . . . . .
C25 C 1.0959(9) 0.6336(6) 0.1570(6) 0.032(2) Uani 1 1 d . . . . .
H25A H 1.1629 0.6524 0.1126 0.039 Uiso 1 1 calc R . . . .
H25B H 1.1257 0.5755 0.1843 0.039 Uiso 1 1 calc R . . . .
C26 C 1.1145(11) 0.5862(6) 0.3453(7) 0.041(2) Uani 1 1 d . . . . .
H26A H 1.0096 0.5586 0.3533 0.061 Uiso 1 1 calc GR . . . .
H26B H 1.1832 0.5857 0.4000 0.061 Uiso 1 1 calc GR . . . .
H26C H 1.1488 0.5488 0.3014 0.061 Uiso 1 1 calc GR . . . .
C27 C 1.1067(10) 0.7398(7) 0.4729(5) 0.036(2) Uani 1 1 d . . . . .
H27A H 1.1560 0.6834 0.4873 0.044 Uiso 1 1 calc R . . . .
H27B H 1.1623 0.7934 0.5112 0.044 Uiso 1 1 calc R . . . .
C28 C 1.1117(12) 0.9397(7) 0.4200(6) 0.047(2) Uani 1 1 d . . . . .
H28A H 1.0740 0.9102 0.4709 0.071 Uiso 1 1 calc GR . . . .
H28B H 1.0424 0.9825 0.3953 0.071 Uiso 1 1 calc GR . . . .
H28C H 1.2150 0.9758 0.4369 0.071 Uiso 1 1 calc GR . . . .
C29 C 1.1186(9) 0.9875(6) 0.2350(6) 0.034(2) Uani 1 1 d . . . . .
H29A H 1.1613 1.0317 0.2846 0.041 Uiso 1 1 calc R . . . .
H29B H 1.1840 1.0019 0.1891 0.041 Uiso 1 1 calc R . . . .
C30 C 1.1141(11) 0.8356(7) 0.1035(6) 0.036(2) Uani 1 1 d . . . . .
H30A H 1.1605 0.7893 0.0739 0.055 Uiso 1 1 calc GR . . . .
H30B H 1.1715 0.8993 0.0986 0.055 Uiso 1 1 calc GR . . . .
H30C H 1.0071 0.8335 0.0770 0.055 Uiso 1 1 calc GR . . . .
N1 N 0.9580(8) 1.0030(5) 0.2018(5) 0.0300(16) Uani 1 1 d . . . . .
N2 N 0.7040(8) 0.9800(5) 0.1743(5) 0.0301(16) Uani 1 1 d . . . . .
N3 N 0.6774(7) 0.5915(4) 0.1044(4) 0.0239(14) Uani 1 1 d . . . . .
N4 N 0.9298(8) 0.6138(5) 0.1155(4) 0.0275(15) Uani 1 1 d . . . . .
N5 N 0.9400(8) 0.7196(5) 0.4874(4) 0.0314(16) Uani 1 1 d . . . . .
N6 N 0.6893(8) 0.7099(5) 0.4703(4) 0.0315(16) Uani 1 1 d . . . . .
I1 I 0.73866(8) 0.34433(5) 0.08708(5) 0.04685(18) Uani 1 1 d . . . . .
I2 I 0.32394(8) 0.12937(4) 0.05923(4) 0.04294(17) Uani 1 1 d . . . . .
I3 I 0.52310(9) 0.10677(5) 0.37171(5) 0.0571(2) Uani 1 1 d . . . . .
I4 I 0.69324(7) 0.43317(5) 0.36870(4) 0.04401(17) Uani 1 1 d . . . . .
I5 I 0.23038(10) 0.36100(6) 0.21325(5) 0.0631(2) Uani 1 1 d . . . . .
Pb1 Pb 0.51275(4) 0.26686(2) 0.22218(2) 0.03558(11) 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
C1 H1 0.9300 . ?
C1 C2 1.341(13) . ?
C1 N1 1.369(11) . ?
C2 H2 0.9300 . ?
C2 N2 1.373(10) . ?
C3 H3 0.9300 . ?
C3 N1 1.337(10) . ?
C3 N2 1.313(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.335(12) . ?
C4 N3 1.388(10) . ?
C5 H5 0.9300 . ?
C5 N4 1.384(11) . ?
C6 H6 0.9300 . ?
C6 N3 1.297(10) . ?
C6 N4 1.327(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.344(14) . ?
C7 N6 1.366(12) . ?
C8 H8 0.9300 . ?
C8 N5 1.383(11) . ?
C9 H9 0.9300 . ?
C9 N5 1.312(10) . ?
C9 N6 1.307(10) . ?
C10 C11 1.396(11) . ?
C10 C15 1.394(11) . ?
C10 C16 1.503(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(10) . ?
C12 C13 1.390(11) . ?
C12 C17 1.502(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(12) . ?
C14 C15 1.387(12) . ?
C14 C18 1.508(12) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N2 1.480(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N3 1.473(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N6 1.479(11) . ?
C19 C20 1.411(11) . ?
C19 C24 1.404(11) . ?
C19 C25 1.517(12) . ?
C20 C21 1.409(12) . ?
C20 C26 1.532(11) . ?
C21 C22 1.409(12) . ?
C21 C27 1.511(11) . ?
C22 C23 1.394(12) . ?
C22 C28 1.529(12) . ?
C23 C24 1.395(12) . ?
C23 C29 1.519(11) . ?
C24 C30 1.530(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 N4 1.481(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N5 1.487(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 N1 1.472(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
I1 Pb1 3.1403(7) . ?
I2 Pb1 3.2293(8) . ?
I3 Pb1 3.2158(8) . ?
I4 Pb1 3.2732(8) . ?
I5 Pb1 2.9616(9) . ?

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
C2 C1 H1 125.7 . . ?
C2 C1 N1 108.7(8) . . ?
N1 C1 H1 125.7 . . ?
C1 C2 H2 126.8 . . ?
C1 C2 N2 106.4(8) . . ?
N2 C2 H2 126.8 . . ?
N1 C3 H3 125.1 . . ?
N2 C3 H3 125.1 . . ?
N2 C3 N1 109.9(7) . . ?
C5 C4 H4 126.5 . . ?
C5 C4 N3 106.9(8) . . ?
N3 C4 H4 126.5 . . ?
C4 C5 H5 126.2 . . ?
C4 C5 N4 107.6(8) . . ?
N4 C5 H5 126.2 . . ?
N3 C6 H6 124.7 . . ?
N3 C6 N4 110.6(7) . . ?
N4 C6 H6 124.7 . . ?
C8 C7 H7 126.0 . . ?
C8 C7 N6 108.1(8) . . ?
N6 C7 H7 126.0 . . ?
C7 C8 H8 127.0 . . ?
C7 C8 N5 106.0(9) . . ?
N5 C8 H8 127.0 . . ?
N5 C9 H9 124.9 . . ?
N6 C9 H9 124.9 . . ?
N6 C9 N5 110.2(7) . . ?
C11 C10 C16 118.3(7) . . ?
C15 C10 C11 119.7(7) . . ?
C15 C10 C16 122.0(8) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C17 119.2(7) . . ?
C13 C12 C11 118.9(7) . . ?
C13 C12 C17 121.7(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 C18 119.1(8) . . ?
C15 C14 C18 120.8(8) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.1(7) . . ?
C14 C15 H15 120.0 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N2 C16 C10 110.8(7) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C12 C17 H17A 110.0 . . ?
C12 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
N3 C17 C12 108.6(6) . . ?
N3 C17 H17A 110.0 . . ?
N3 C17 H17B 110.0 . . ?
C14 C18 H18A 109.4 . . ?
C14 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N6 C18 C14 111.0(6) . . ?
N6 C18 H18A 109.4 . . ?
N6 C18 H18B 109.4 . . ?
C20 C19 C25 119.2(7) . . ?
C24 C19 C20 120.0(8) . . ?
C24 C19 C25 120.5(8) . . ?
C19 C20 C26 121.5(8) . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 C26 119.5(7) . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 C27 119.8(8) . . ?
C22 C21 C27 119.7(8) . . ?
C21 C22 C28 119.5(8) . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 C28 120.5(8) . . ?
C22 C23 C24 119.9(7) . . ?
C22 C23 C29 119.9(8) . . ?
C24 C23 C29 120.0(8) . . ?
C19 C24 C30 119.7(8) . . ?
C23 C24 C19 120.5(7) . . ?
C23 C24 C30 119.8(7) . . ?
C19 C25 H25A 109.9 . . ?
C19 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N4 C25 C19 109.1(6) . . ?
N4 C25 H25A 109.9 . . ?
N4 C25 H25B 109.9 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.6 . . ?
C21 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N5 C27 C21 110.3(7) . . ?
N5 C27 H27A 109.6 . . ?
N5 C27 H27B 109.6 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.3 . . ?
C23 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N1 C29 C23 111.8(6) . . ?
N1 C29 H29A 109.3 . . ?
N1 C29 H29B 109.3 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 C29 127.4(7) . . ?
C3 N1 C1 106.6(7) . . ?
C3 N1 C29 126.1(7) . . ?
C2 N2 C16 125.2(7) . . ?
C3 N2 C2 108.5(7) . . ?
C3 N2 C16 126.3(7) . . ?
C4 N3 C17 126.4(7) . . ?
C6 N3 C4 108.0(6) . . ?
C6 N3 C17 125.4(7) . . ?
C5 N4 C25 127.2(7) . . ?
C6 N4 C5 106.9(7) . . ?
C6 N4 C25 125.6(7) . . ?
C8 N5 C27 124.1(8) . . ?
C9 N5 C8 108.0(7) . . ?
C9 N5 C27 127.9(7) . . ?
C7 N6 C18 125.8(7) . . ?
C9 N6 C7 107.7(7) . . ?
C9 N6 C18 126.5(7) . . ?
I1 Pb1 I2 84.655(19) . . ?
I1 Pb1 I3 133.61(2) . . ?
I1 Pb1 I4 91.048(19) . . ?
I2 Pb1 I4 171.459(19) . . ?
I3 Pb1 I2 98.695(19) . . ?
I3 Pb1 I4 89.618(19) . . ?
I5 Pb1 I1 114.20(2) . . ?
I5 Pb1 I2 86.61(2) . . ?
I5 Pb1 I3 112.19(2) . . ?
I5 Pb1 I4 88.44(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12 5 8 0.0836 -11.8299 5.3907 8.1831 0.0025 -0.0087 1.0000
-1 14 -15 0.0249 -1.0749 14.2465 -14.9505 0.2842 -0.9587 -0.0091
0 -14 15 0.0216 0.2585 -13.8419 15.4781 -0.2834 0.9558 0.0779
-2 12 17 0.0386 -1.5845 12.1505 16.8695 -0.9043 -0.1677 0.3926
12 -6 -9 0.0869 11.7228 -5.5604 -8.7277 0.0273 0.0049 -0.9996
-1 -12 -16 0.0648 -0.6045 -11.8629 -16.2732 0.9585 0.1778 -0.2229

_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_nyy2017111401a
_database_code_depnum_ccdc_archive 'CCDC 1840765'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H42 N7, Cu I3, I, O'
_chemical_formula_sum            'C39 H44 Cu I4 N7 O'
_chemical_formula_weight         1197.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H44N7I4Cu1
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.6035(5)
_cell_length_b                   14.3351(3)
_cell_length_c                   17.8354(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.774(2)
_cell_angle_gamma                90
_cell_volume                     4223.53(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1000
_cell_measurement_theta_min      3.7920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -14 12 0.0702
1 16 15 0.1032
-12 7 -18 0.0478
0 -14 -18 0.1416
-23 -1 1 0.0473
23 1 -1 0.0453
-14 -13 14 0.0741

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.4750 -13.8962 12.1528 0.2332 0.9721 0.0242
1.3366 16.2236 14.6975 -0.0431 -0.1785 -0.9830
-12.0266 7.1238 -18.2757 -0.2151 -0.8972 0.3857
0.1179 -14.1347 -17.8891 0.1491 0.0444 0.9878
-23.3279 -1.2046 0.9890 -0.9322 -0.2763 0.2339
23.3721 0.8337 -1.4628 0.9377 0.2780 -0.2082
-14.0000 -13.0000 14.0000 -0.7829 0.6117 0.1823

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19145
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  14.00   1.00   10.00    --  -15.18 -99.00  90.00   39
  2  ω     -8.00  84.00   1.00   10.00    --   18.07  19.00 -30.00   92
  3  ω    -32.00  66.00   1.00   10.00    --   18.07   0.00  90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0391883000
_diffrn_orient_matrix_UB_12      0.0050360000
_diffrn_orient_matrix_UB_13      -0.0120581000
_diffrn_orient_matrix_UB_21      0.0147573000
_diffrn_orient_matrix_UB_22      -0.0353959000
_diffrn_orient_matrix_UB_23      0.0255847000
_diffrn_orient_matrix_UB_31      -0.0094547000
_diffrn_orient_matrix_UB_32      -0.0342383000
_diffrn_orient_matrix_UB_33      -0.0282287000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             8609
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.021
_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)+(0.0541P)²+7.1057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(I1A)
Uanis(O1) = Uanis(O1A)
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(O1A)=1-FVAR(2)
 Sof(O1)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B),
 C27(H27A,H27B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 1.1209(4) 0.8652(4) 0.7249(3) 0.0462(15) Uani 1 1 d . . . . .
H1 H 1.1341 0.9103 0.7615 0.055 Uiso 1 1 calc R . . . .
C2 C 1.1766(4) 0.8045(5) 0.7032(4) 0.0520(17) Uani 1 1 d . . . . .
H2 H 1.2293 0.8082 0.7262 0.062 Uiso 1 1 calc R . . . .
C3 C 1.1588(4) 0.7381(5) 0.6492(4) 0.0532(17) Uani 1 1 d . . . . .
H3 H 1.1997 0.6984 0.6367 0.064 Uiso 1 1 calc R . . . .
C4 C 1.0815(4) 0.7280(4) 0.6121(3) 0.0463(16) Uani 1 1 d . . . . .
H4 H 1.0696 0.6830 0.5751 0.056 Uiso 1 1 calc R . . . .
C5 C 1.0230(4) 0.7894(4) 0.6339(3) 0.0340(13) Uani 1 1 d . . . . .
C6 C 1.0421(4) 0.8561(4) 0.6888(3) 0.0368(13) Uani 1 1 d . . . . .
C7 C 0.9140(4) 0.8712(4) 0.6476(3) 0.0382(13) Uani 1 1 d . . . . .
H7 H 0.8609 0.8927 0.6416 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8965(4) 0.7419(4) 0.5508(3) 0.0454(15) Uani 1 1 d . . . . .
H8A H 0.9351 0.7039 0.5271 0.054 Uiso 1 1 calc R . . . .
H8B H 0.8624 0.6999 0.5763 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8453(4) 0.7896(5) 0.4912(4) 0.0540(17) Uani 1 1 d . . . . .
H9A H 0.8329 0.7456 0.4504 0.065 Uiso 1 1 calc R . . . .
H9B H 0.8771 0.8394 0.4719 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6590(4) 1.2715(4) 0.4607(4) 0.0492(16) Uani 1 1 d . . . . .
H10 H 0.6626 1.3201 0.4954 0.059 Uiso 1 1 calc R . . . .
C11 C 0.6095(4) 1.2755(5) 0.3953(4) 0.0607(19) Uani 1 1 d . . . . .
H11 H 0.5802 1.3299 0.3842 0.073 Uiso 1 1 calc R . . . .
C12 C 0.6008(4) 1.2028(5) 0.3447(4) 0.0553(18) Uani 1 1 d . . . . .
H12 H 0.5653 1.2092 0.3012 0.066 Uiso 1 1 calc R . . . .
C13 C 0.6433(4) 1.1208(5) 0.3570(3) 0.0476(16) Uani 1 1 d . . . . .
H13 H 0.6373 1.0711 0.3234 0.057 Uiso 1 1 calc R . . . .
C14 C 0.6954(4) 1.1170(4) 0.4220(3) 0.0370(13) Uani 1 1 d . . . . .
C15 C 0.7042(4) 1.1897(4) 0.4725(3) 0.0351(13) Uani 1 1 d . . . . .
C16 C 0.7884(4) 1.0788(4) 0.5134(3) 0.0465(16) Uani 1 1 d . . . . .
H16 H 0.8284 1.0458 0.5425 0.056 Uiso 1 1 calc R . . . .
C17 C 0.7696(5) 0.9615(4) 0.4129(3) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.7528 0.9679 0.3595 0.077 Uiso 1 1 calc R . . . .
H17B H 0.8280 0.9536 0.4185 0.077 Uiso 1 1 calc R . . . .
C18 C 0.7335(5) 0.8773(5) 0.4394(3) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.7344 0.8313 0.3997 0.076 Uiso 1 1 calc R . . . .
H18B H 0.6771 0.8912 0.4440 0.076 Uiso 1 1 calc R . . . .
C19 C 0.5882(4) 0.8016(5) 0.8214(4) 0.0563(18) Uani 1 1 d . . . . .
H19 H 0.5910 0.8441 0.8609 0.068 Uiso 1 1 calc R . . . .
C20 C 0.5586(4) 0.7122(6) 0.8289(5) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.5404 0.6942 0.8743 0.080 Uiso 1 1 calc R . . . .
C21 C 0.5557(4) 0.6494(5) 0.7702(6) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.5363 0.5896 0.7775 0.087 Uiso 1 1 calc R . . . .
C22 C 0.5806(4) 0.6721(5) 0.7004(5) 0.0561(18) Uani 1 1 d . . . . .
H22 H 0.5790 0.6292 0.6611 0.067 Uiso 1 1 calc R . . . .
C23 C 0.6079(3) 0.7624(4) 0.6931(4) 0.0437(15) Uani 1 1 d . . . . .
C24 C 0.6133(4) 0.8243(4) 0.7520(3) 0.0422(14) Uani 1 1 d . . . . .
C25 C 0.6578(4) 0.8939(4) 0.6536(3) 0.0494(16) Uani 1 1 d . . . . .
H25 H 0.6788 0.9386 0.6231 0.059 Uiso 1 1 calc R . . . .
C26 C 0.6337(5) 0.7739(5) 0.5525(4) 0.0617(19) Uani 1 1 d . . . . .
H26A H 0.6016 0.7173 0.5481 0.074 Uiso 1 1 calc R . . . .
H26B H 0.6064 0.8199 0.5191 0.074 Uiso 1 1 calc R . . . .
C27 C 0.7136(5) 0.7538(5) 0.5258(4) 0.0586(19) Uani 1 1 d . . . . .
H27A H 0.7432 0.7143 0.5632 0.070 Uiso 1 1 calc R . . . .
H27B H 0.7041 0.7173 0.4799 0.070 Uiso 1 1 calc R . . . .
C28 C 0.8862(4) 1.0340(4) 0.7344(3) 0.0427(15) Uani 1 1 d . . . . .
C29 C 0.8187(4) 0.9967(4) 0.7639(3) 0.0447(16) Uani 1 1 d . . . . .
C30 C 0.7418(4) 1.0359(4) 0.7439(3) 0.0411(14) Uani 1 1 d . . . . .
C31 C 0.7325(4) 1.1097(4) 0.6927(3) 0.0392(14) Uani 1 1 d . . . . .
C32 C 0.8020(4) 1.1468(3) 0.6641(3) 0.0331(12) Uani 1 1 d . . . . .
C33 C 0.8789(3) 1.1140(4) 0.6872(3) 0.0359(13) Uani 1 1 d . . . . .
C34 C 0.9672(4) 0.9862(4) 0.7483(4) 0.0575(19) Uani 1 1 d . . . . .
H34A H 1.0100 1.0304 0.7410 0.069 Uiso 1 1 calc R . . . .
H34B H 0.9750 0.9642 0.8000 0.069 Uiso 1 1 calc R . . . .
C35 C 0.8275(5) 0.9123(5) 0.8170(4) 0.068(2) Uani 1 1 d . . . . .
H35A H 0.8132 0.9301 0.8658 0.101 Uiso 1 1 calc GR . . . .
H35B H 0.8826 0.8909 0.8213 0.101 Uiso 1 1 calc GR . . . .
H35C H 0.7924 0.8632 0.7971 0.101 Uiso 1 1 calc GR . . . .
C36 C 0.6688(5) 0.9908(5) 0.7719(4) 0.0562(18) Uani 1 1 d . . . . .
H36A H 0.6807 0.9734 0.8244 0.067 Uiso 1 1 calc R . . . .
H36B H 0.6239 1.0345 0.7682 0.067 Uiso 1 1 calc R . . . .
C37 C 0.6493(4) 1.1470(5) 0.6657(4) 0.0552(17) Uani 1 1 d . . . . .
H37A H 0.6094 1.1001 0.6723 0.083 Uiso 1 1 calc GR . . . .
H37B H 0.6475 1.1631 0.6133 0.083 Uiso 1 1 calc GR . . . .
H37C H 0.6383 1.2014 0.6944 0.083 Uiso 1 1 calc GR . . . .
C38 C 0.7894(4) 1.2161(4) 0.6003(3) 0.0445(15) Uani 1 1 d . . . . .
H38A H 0.7490 1.2618 0.6109 0.053 Uiso 1 1 calc R . . . .
H38B H 0.8396 1.2485 0.5943 0.053 Uiso 1 1 calc R . . . .
C39 C 0.9521(4) 1.1620(5) 0.6625(4) 0.0573(18) Uani 1 1 d . . . . .
H39A H 0.9612 1.1410 0.6129 0.086 Uiso 1 1 calc GR . . . .
H39B H 0.9985 1.1476 0.6971 0.086 Uiso 1 1 calc GR . . . .
H39C H 0.9434 1.2283 0.6616 0.086 Uiso 1 1 calc GR . . . .
N0AA N 0.9422(3) 0.8006(3) 0.6087(2) 0.0346(11) Uani 1 1 d . . . . .
N1 N 0.9717(3) 0.9060(3) 0.6959(3) 0.0390(11) Uani 1 1 d . . . . .
N11 N 0.7505(3) 1.0484(3) 0.4503(3) 0.0458(13) Uani 1 1 d . . . . .
N12 N 0.7661(3) 0.8314(3) 0.5105(2) 0.0365(11) Uani 1 1 d . . . . .
N13 N 0.7620(3) 1.1638(3) 0.5306(3) 0.0392(11) Uani 1 1 d . . . . .
N16 N 0.6460(3) 0.9064(3) 0.7262(3) 0.0459(13) Uani 1 1 d . . . . .
N23 N 0.6354(3) 0.8088(3) 0.6314(3) 0.0449(12) Uani 1 1 d . . . . .
Cu1 Cu 0.23509(8) 0.48291(6) 0.36258(5) 0.0748(3) Uani 1 1 d . . . . .
I1 I 0.13190(9) 0.53388(6) 0.45472(6) 0.0908(4) Uani 0.7550(18) 1 d . . . A 1
I1A I 0.1871(3) 0.51776(19) 0.4895(2) 0.0908(4) Uani 0.2450(18) 1 d . . . A 2
I2 I 0.18653(3) 0.35518(3) 0.26935(2) 0.05196(14) Uani 1 1 d . . . . .
I3 I 0.37021(4) 0.56863(3) 0.35945(3) 0.07397(19) Uani 1 1 d . . . . .
I4 I 0.5000 0.0000 0.5000 0.0704(2) Uani 1 2 d S T P . .
I5 I 0.0000 0.0000 0.5000 0.05431(18) Uani 1 2 d S T P . .
O1 O 0.6623(16) 0.5303(12) 0.4566(10) 0.181(9) Uani 0.597(15) 1 d . . . B 1
O1A O 0.421(2) 0.4592(19) 0.5444(15) 0.181(9) Uani 0.403(15) 1 d . . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.353(9) . ?
C1 C6 1.405(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(8) . ?
C5 C6 1.383(8) . ?
C5 N0AA 1.382(7) . ?
C6 N1 1.387(7) . ?
C7 H7 0.9300 . ?
C7 N0AA 1.338(7) . ?
C7 N1 1.320(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.462(9) . ?
C8 N0AA 1.481(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N12 1.515(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(9) . ?
C10 C15 1.396(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(8) . ?
C14 C15 1.377(8) . ?
C14 N11 1.403(7) . ?
C15 N13 1.390(7) . ?
C16 H16 0.9300 . ?
C16 N11 1.307(8) . ?
C16 N13 1.340(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.447(10) . ?
C17 N11 1.463(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N12 1.481(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(10) . ?
C19 C24 1.384(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(9) . ?
C23 C24 1.370(9) . ?
C23 N23 1.401(8) . ?
C24 N16 1.394(7) . ?
C25 H25 0.9300 . ?
C25 N16 1.341(7) . ?
C25 N23 1.324(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.481(10) . ?
C26 N23 1.492(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N12 1.457(8) . ?
C28 C29 1.392(9) . ?
C28 C33 1.421(8) . ?
C28 C34 1.508(9) . ?
C29 C30 1.408(9) . ?
C29 C35 1.533(9) . ?
C30 C31 1.395(8) . ?
C30 C36 1.504(9) . ?
C31 C32 1.411(8) . ?
C31 C37 1.515(8) . ?
C32 C33 1.384(8) . ?
C32 C38 1.509(8) . ?
C33 C39 1.501(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 N1 1.489(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 N16 1.485(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 N13 1.484(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Cu1 I1 2.5953(14) . ?
Cu1 I1A 2.524(3) . ?
Cu1 I2 2.5491(11) . ?
Cu1 I3 2.5636(13) . ?

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
C2 C1 H1 121.9 . . ?
C2 C1 C6 116.2(6) . . ?
C6 C1 H1 121.9 . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 122.9(7) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(6) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 122.0 . . ?
C3 C4 C5 115.9(6) . . ?
C5 C4 H4 122.0 . . ?
C6 C5 C4 121.2(6) . . ?
N0AA C5 C4 131.6(6) . . ?
N0AA C5 C6 107.2(5) . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 N1 106.6(5) . . ?
N1 C6 C1 131.7(6) . . ?
N0AA C7 H7 124.6 . . ?
N1 C7 H7 124.6 . . ?
N1 C7 N0AA 110.8(5) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C9 C8 N0AA 117.4(5) . . ?
N0AA C8 H8A 107.9 . . ?
N0AA C8 H8B 107.9 . . ?
C8 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 . . ?
C8 C9 N12 118.3(5) . . ?
H9A C9 H9B 107.1 . . ?
N12 C9 H9A 107.7 . . ?
N12 C9 H9B 107.7 . . ?
C11 C10 H10 122.1 . . ?
C11 C10 C15 115.7(6) . . ?
C15 C10 H10 122.1 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.1(6) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 122.1 . . ?
C14 C13 C12 115.9(6) . . ?
C14 C13 H13 122.1 . . ?
C13 C14 C15 122.6(5) . . ?
C13 C14 N11 131.6(5) . . ?
C15 C14 N11 105.8(5) . . ?
C14 C15 C10 121.2(5) . . ?
C14 C15 N13 107.8(5) . . ?
N13 C15 C10 131.1(5) . . ?
N11 C16 H16 124.5 . . ?
N11 C16 N13 111.1(5) . . ?
N13 C16 H16 124.5 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C18 C17 N11 116.4(6) . . ?
N11 C17 H17A 108.2 . . ?
N11 C17 H17B 108.2 . . ?
C17 C18 H18A 107.0 . . ?
C17 C18 H18B 107.0 . . ?
C17 C18 N12 121.5(6) . . ?
H18A C18 H18B 106.7 . . ?
N12 C18 H18A 107.0 . . ?
N12 C18 H18B 107.0 . . ?
C20 C19 H19 121.7 . . ?
C20 C19 C24 116.5(7) . . ?
C24 C19 H19 121.7 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.5(7) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 122.2 . . ?
C23 C22 C21 115.6(7) . . ?
C23 C22 H22 122.2 . . ?
C22 C23 N23 130.8(6) . . ?
C24 C23 C22 122.1(6) . . ?
C24 C23 N23 107.1(5) . . ?
C19 C24 N16 131.0(6) . . ?
C23 C24 C19 122.0(6) . . ?
C23 C24 N16 107.0(5) . . ?
N16 C25 H25 124.8 . . ?
N23 C25 H25 124.8 . . ?
N23 C25 N16 110.4(5) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C27 C26 N23 115.9(6) . . ?
N23 C26 H26A 108.3 . . ?
N23 C26 H26B 108.3 . . ?
C26 C27 H27A 107.6 . . ?
C26 C27 H27B 107.6 . . ?
H27A C27 H27B 107.0 . . ?
N12 C27 C26 119.0(6) . . ?
N12 C27 H27A 107.6 . . ?
N12 C27 H27B 107.6 . . ?
C29 C28 C33 120.7(6) . . ?
C29 C28 C34 120.2(6) . . ?
C33 C28 C34 119.0(6) . . ?
C28 C29 C30 119.7(6) . . ?
C28 C29 C35 120.3(6) . . ?
C30 C29 C35 120.0(6) . . ?
C29 C30 C36 119.0(6) . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 C36 120.3(6) . . ?
C30 C31 C32 118.8(6) . . ?
C30 C31 C37 120.8(6) . . ?
C32 C31 C37 120.3(5) . . ?
C31 C32 C38 117.7(5) . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 C38 120.1(5) . . ?
C28 C33 C39 121.4(6) . . ?
C32 C33 C28 118.1(6) . . ?
C32 C33 C39 120.5(5) . . ?
C28 C34 H34A 109.6 . . ?
C28 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N1 C34 C28 110.3(5) . . ?
N1 C34 H34A 109.6 . . ?
N1 C34 H34B 109.6 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.7 . . ?
C30 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N16 C36 C30 109.7(5) . . ?
N16 C36 H36A 109.7 . . ?
N16 C36 H36B 109.7 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 110.1 . . ?
C32 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N13 C38 C32 107.9(4) . . ?
N13 C38 H38A 110.1 . . ?
N13 C38 H38B 110.1 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 N0AA C8 125.0(5) . . ?
C7 N0AA C5 107.4(5) . . ?
C7 N0AA C8 127.6(5) . . ?
C6 N1 C34 123.4(5) . . ?
C7 N1 C6 108.0(5) . . ?
C7 N1 C34 128.5(5) . . ?
C14 N11 C17 126.6(5) . . ?
C16 N11 C14 108.4(5) . . ?
C16 N11 C17 124.7(6) . . ?
C18 N12 C9 103.4(5) . . ?
C27 N12 C9 106.9(5) . . ?
C27 N12 C18 109.0(5) . . ?
C15 N13 C38 128.3(5) . . ?
C16 N13 C15 106.9(5) . . ?
C16 N13 C38 124.8(5) . . ?
C24 N16 C36 126.3(5) . . ?
C25 N16 C24 107.7(5) . . ?
C25 N16 C36 125.8(5) . . ?
C23 N23 C26 127.3(5) . . ?
C25 N23 C23 107.8(5) . . ?
C25 N23 C26 124.7(5) . . ?
I1A Cu1 I2 128.27(9) . . ?
I1A Cu1 I3 106.31(10) . . ?
I2 Cu1 I1 115.45(5) . . ?
I2 Cu1 I3 123.38(4) . . ?
I3 Cu1 I1 120.91(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
C1 C2 C3 C4 0.0(10) . . . . ?
C1 C6 N1 C7 178.4(6) . . . . ?
C1 C6 N1 C34 0.1(10) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
C2 C1 C6 N1 -179.0(6) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 N0AA 178.4(5) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C4 C5 C6 N1 178.9(5) . . . . ?
C4 C5 N0AA C7 -178.7(6) . . . . ?
C4 C5 N0AA C8 3.2(9) . . . . ?
C5 C6 N1 C7 -0.2(6) . . . . ?
C5 C6 N1 C34 -178.5(5) . . . . ?
C6 C1 C2 C3 0.5(9) . . . . ?
C6 C5 N0AA C7 -0.5(6) . . . . ?
C6 C5 N0AA C8 -178.6(5) . . . . ?
C8 C9 N12 C18 177.0(6) . . . . ?
C8 C9 N12 C27 -68.0(7) . . . . ?
C9 C8 N0AA C5 -133.6(6) . . . . ?
C9 C8 N0AA C7 48.6(9) . . . . ?
C10 C11 C12 C13 -1.1(12) . . . . ?
C10 C15 N13 C16 -178.3(6) . . . . ?
C10 C15 N13 C38 3.4(10) . . . . ?
C11 C10 C15 C14 -2.9(9) . . . . ?
C11 C10 C15 N13 177.2(6) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C12 C13 C14 N11 -176.1(6) . . . . ?
C13 C14 C15 C10 1.2(9) . . . . ?
C13 C14 C15 N13 -179.0(5) . . . . ?
C13 C14 N11 C16 177.7(6) . . . . ?
C13 C14 N11 C17 3.6(11) . . . . ?
C14 C15 N13 C16 1.8(6) . . . . ?
C14 C15 N13 C38 -176.4(5) . . . . ?
C15 C10 C11 C12 2.9(11) . . . . ?
C15 C14 N11 C16 0.5(7) . . . . ?
C15 C14 N11 C17 -173.6(6) . . . . ?
C17 C18 N12 C9 -71.5(7) . . . . ?
C17 C18 N12 C27 175.0(6) . . . . ?
C18 C17 N11 C14 -102.8(7) . . . . ?
C18 C17 N11 C16 84.0(9) . . . . ?
C19 C20 C21 C22 -1.1(11) . . . . ?
C19 C24 N16 C25 -178.0(7) . . . . ?
C19 C24 N16 C36 5.6(11) . . . . ?
C20 C19 C24 C23 1.3(9) . . . . ?
C20 C19 C24 N16 -179.5(6) . . . . ?
C20 C21 C22 C23 -0.7(10) . . . . ?
C21 C22 C23 C24 2.8(9) . . . . ?
C21 C22 C23 N23 -178.5(6) . . . . ?
C22 C23 C24 C19 -3.2(10) . . . . ?
C22 C23 C24 N16 177.4(6) . . . . ?
C22 C23 N23 C25 -177.6(7) . . . . ?
C22 C23 N23 C26 7.5(10) . . . . ?
C23 C24 N16 C25 1.3(7) . . . . ?
C23 C24 N16 C36 -175.2(6) . . . . ?
C24 C19 C20 C21 0.8(10) . . . . ?
C24 C23 N23 C25 1.3(7) . . . . ?
C24 C23 N23 C26 -173.7(6) . . . . ?
C26 C27 N12 C9 175.1(6) . . . . ?
C26 C27 N12 C18 -73.8(7) . . . . ?
C27 C26 N23 C23 -112.1(7) . . . . ?
C27 C26 N23 C25 73.8(9) . . . . ?
C28 C29 C30 C31 2.3(8) . . . . ?
C28 C29 C30 C36 175.8(5) . . . . ?
C28 C34 N1 C6 171.6(5) . . . . ?
C28 C34 N1 C7 -6.2(10) . . . . ?
C29 C28 C33 C32 -7.6(8) . . . . ?
C29 C28 C33 C39 172.5(5) . . . . ?
C29 C28 C34 N1 79.9(7) . . . . ?
C29 C30 C31 C32 -2.8(8) . . . . ?
C29 C30 C31 C37 174.7(5) . . . . ?
C29 C30 C36 N16 -77.6(7) . . . . ?
C30 C31 C32 C33 -2.1(8) . . . . ?
C30 C31 C32 C38 170.9(5) . . . . ?
C30 C36 N16 C24 145.8(6) . . . . ?
C30 C36 N16 C25 -30.0(9) . . . . ?
C31 C30 C36 N16 95.8(7) . . . . ?
C31 C32 C33 C28 7.1(7) . . . . ?
C31 C32 C33 C39 -173.0(5) . . . . ?
C31 C32 C38 N13 -74.7(6) . . . . ?
C32 C38 N13 C15 141.0(6) . . . . ?
C32 C38 N13 C16 -37.0(8) . . . . ?
C33 C28 C29 C30 2.9(8) . . . . ?
C33 C28 C29 C35 -178.0(5) . . . . ?
C33 C28 C34 N1 -96.2(7) . . . . ?
C33 C32 C38 N13 98.4(6) . . . . ?
C34 C28 C29 C30 -173.1(5) . . . . ?
C34 C28 C29 C35 6.0(8) . . . . ?
C34 C28 C33 C32 168.6(5) . . . . ?
C34 C28 C33 C39 -11.3(8) . . . . ?
C35 C29 C30 C31 -176.8(5) . . . . ?
C35 C29 C30 C36 -3.3(8) . . . . ?
C36 C30 C31 C32 -176.2(5) . . . . ?
C36 C30 C31 C37 1.3(8) . . . . ?
C37 C31 C32 C33 -179.6(5) . . . . ?
C37 C31 C32 C38 -6.7(7) . . . . ?
C38 C32 C33 C28 -165.6(5) . . . . ?
C38 C32 C33 C39 14.3(7) . . . . ?
N0AA C5 C6 C1 -178.3(5) . . . . ?
N0AA C5 C6 N1 0.4(6) . . . . ?
N0AA C7 N1 C6 -0.1(6) . . . . ?
N0AA C7 N1 C34 178.1(6) . . . . ?
N0AA C8 C9 N12 -74.7(8) . . . . ?
N1 C7 N0AA C5 0.3(6) . . . . ?
N1 C7 N0AA C8 178.4(5) . . . . ?
N11 C14 C15 C10 178.7(5) . . . . ?
N11 C14 C15 N13 -1.4(6) . . . . ?
N11 C16 N13 C15 -1.6(7) . . . . ?
N11 C16 N13 C38 176.8(5) . . . . ?
N11 C17 C18 N12 -77.4(9) . . . . ?
N13 C16 N11 C14 0.7(7) . . . . ?
N13 C16 N11 C17 174.9(6) . . . . ?
N16 C25 N23 C23 -0.5(7) . . . . ?
N16 C25 N23 C26 174.6(6) . . . . ?
N23 C23 C24 C19 177.8(6) . . . . ?
N23 C23 C24 N16 -1.6(7) . . . . ?
N23 C25 N16 C24 -0.5(8) . . . . ?
N23 C25 N16 C36 176.0(6) . . . . ?
N23 C26 C27 N12 -71.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.944
####################################################################### 
# 
# 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_nyy2017111402
_database_code_depnum_ccdc_archive 'CCDC 1853420'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H42 N7, 3(I)'
_chemical_formula_sum            'C39 H42 I3 N7'
_chemical_formula_weight         989.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H43N7O0.5I3
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'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   13.34926(19)
_cell_length_b                   16.7927(2)
_cell_length_c                   36.5631(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.0824(13)
_cell_angle_gamma                90
_cell_volume                     8196.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0100
_cell_measurement_theta_min      3.6280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -20 -10 0.1135
-13 -3 36 0.0558
3 19 30 0.1027
13 2 -36 0.0527
14 -13 19 0.0605
6 19 27 0.1101
-1 7 -49 0.0886
-17 10 6 0.0585
-7 -7 45 0.0578
2 -19 -32 0.1038
-14 3 -34 0.0932

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.7445 -19.7614 -9.5499 -0.1901 0.3506 0.9170
-13.4499 -2.6638 35.6434 -0.4763 0.8767 -0.0677
2.7258 19.0824 29.5605 -0.0646 0.1183 -0.9909
13.2491 1.9669 -36.4150 0.4749 -0.8741 0.1023
14.0037 -13.1748 19.0302 0.9538 0.2827 0.1013
5.5676 19.0238 26.5865 0.0625 0.0188 -0.9979
-1.0132 7.0052 -48.9953 -0.3385 -0.9088 0.2308
-16.9961 10.0009 5.9831 -0.9566 0.2379 -0.1873
-6.9812 -7.0031 44.9885 -0.0614 0.9871 -0.0879
2.0129 -18.9930 -31.9930 0.2828 -0.2456 0.9486
-13.9971 3.0067 -34.0087 -0.8463 -0.3594 0.4002

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37281
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00 -11.75   0.35   26.50    --  -22.33 -82.00  17.00   75
  2  ω    -11.00  23.30   0.35   26.50    --  -22.33  82.00 139.00   98
  3  ω    -34.00   9.05   0.35   26.50    --   24.83 -82.00  17.00  123
  4  ω    -14.00  12.25   0.35   26.50    --  -22.33 -99.00 120.00   75
  5  ω     37.00  63.25   0.35   26.50    --   24.83 178.00 -60.00   75
  6  ω     35.00 107.10   0.35   26.50    --   24.83 178.00  90.00  206
  7  ω     44.00 110.85   0.35   26.50    --   24.83-178.00 -30.00  191
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0482035000
_diffrn_orient_matrix_UB_12      -0.0159070000
_diffrn_orient_matrix_UB_13      0.0036381000
_diffrn_orient_matrix_UB_21      -0.0180739000
_diffrn_orient_matrix_UB_22      -0.0168109000
_diffrn_orient_matrix_UB_23      0.0165195000
_diffrn_orient_matrix_UB_31      -0.0131227000
_diffrn_orient_matrix_UB_32      -0.0353472000
_diffrn_orient_matrix_UB_33      -0.0094924000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10910
_reflns_number_total             16019
_reflns_odcompleteness_completeness 95.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.704
_refine_diff_density_min         -3.287
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         16019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.309
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1551P)²+19.6076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: I3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B),
 C27(H27A,H27B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B), C8'(H8'A,H8'B),
  C9'(H9'A,H9'B), C17'(H17C,H17D), C18'(H18C,H18D), C26'(H26C,H26D), C27'(H27C,
 H27D), C34'(H34C,H34D), C36'(H36C,H36D), C38'(H38C,H38D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C1'(H1'),
  C2'(H2'), C3'(H3'), C4'(H4'), C7'(H7'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13'), C16'(H16'), C19'(H19'), C20'(H20'), C21'(H21'), C22'(H22'),
 C25'(H25')
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C35'(H35D,H35E,
 H35F), C37'(H37D,H37E,H37F), C39'(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.2150(9) 0.4310(5) 0.6481(3) 0.061(2) Uani 1 1 d . . . . .
H1 H 0.1709 0.4336 0.6677 0.073 Uiso 1 1 calc R . . . .
C2 C 0.3138(10) 0.4574(6) 0.6504(3) 0.074(3) Uani 1 1 d . . . . .
H2 H 0.3369 0.4778 0.6725 0.088 Uiso 1 1 calc R . . . .
C3 C 0.3781(9) 0.4544(6) 0.6213(3) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.4434 0.4726 0.6243 0.086 Uiso 1 1 calc R . . . .
C4 C 0.3490(7) 0.4250(5) 0.5873(3) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.3927 0.4231 0.5675 0.066 Uiso 1 1 calc R . . . .
C5 C 0.2500(6) 0.3985(4) 0.5847(2) 0.0430(18) Uani 1 1 d . . . . .
C6 C 0.1878(7) 0.4006(4) 0.6144(2) 0.0448(18) Uani 1 1 d . . . . .
C7 C 0.1042(6) 0.3534(5) 0.5668(2) 0.0464(19) Uani 1 1 d . . . . .
H7 H 0.0537 0.3331 0.5520 0.056 Uiso 1 1 calc R . . . .
C8 C 0.2318(7) 0.3618(5) 0.5177(2) 0.0468(19) Uani 1 1 d . . . . .
H8A H 0.2877 0.3980 0.5144 0.056 Uiso 1 1 calc R . . . .
H8B H 0.1785 0.3790 0.5014 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2646(6) 0.2794(5) 0.5063(2) 0.0443(18) Uani 1 1 d . . . . .
H9A H 0.3060 0.2840 0.4847 0.053 Uiso 1 1 calc R . . . .
H9B H 0.3060 0.2572 0.5256 0.053 Uiso 1 1 calc R . . . .
C10 C -0.1054(9) 0.3398(5) 0.4267(3) 0.066(3) Uani 1 1 d . . . . .
H10 H -0.0517 0.3398 0.4105 0.079 Uiso 1 1 calc R . . . .
C11 C -0.1901(12) 0.3908(6) 0.4233(3) 0.087(4) Uani 1 1 d . . . . .
H11 H -0.1935 0.4242 0.4031 0.104 Uiso 1 1 calc R . . . .
C12 C -0.2661(10) 0.3938(7) 0.4479(3) 0.080(3) Uani 1 1 d . . . . .
H12 H -0.3177 0.4303 0.4444 0.095 Uiso 1 1 calc R . . . .
C13 C -0.2689(8) 0.3455(5) 0.4771(3) 0.069(3) Uani 1 1 d . . . . .
H13 H -0.3215 0.3478 0.4937 0.082 Uiso 1 1 calc R . . . .
C14 C -0.1907(7) 0.2921(5) 0.4817(2) 0.049(2) Uani 1 1 d . . . . .
C15 C -0.1126(7) 0.2894(5) 0.4574(2) 0.049(2) Uani 1 1 d . . . . .
C16 C -0.0872(6) 0.1977(5) 0.4991(2) 0.0458(19) Uani 1 1 d . . . . .
H16 H -0.0599 0.1554 0.5122 0.055 Uiso 1 1 calc R . . . .
C17 C 0.0448(6) 0.1987(6) 0.4509(2) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.0363 0.2028 0.4246 0.064 Uiso 1 1 calc R . . . .
H17B H 0.0545 0.1430 0.4570 0.064 Uiso 1 1 calc R . . . .
C18 C 0.1371(6) 0.2463(5) 0.4626(2) 0.0471(19) Uani 1 1 d . . . . .
H18A H 0.1879 0.2408 0.4438 0.057 Uiso 1 1 calc R . . . .
H18B H 0.1189 0.3022 0.4638 0.057 Uiso 1 1 calc R . . . .
C19 C 0.1316(7) -0.0921(5) 0.6104(3) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.0830 -0.0988 0.6283 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1970(8) -0.1534(5) 0.6004(3) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.1913 -0.2027 0.6118 0.075 Uiso 1 1 calc R . . . .
C21 C 0.2699(7) -0.1425(5) 0.5741(3) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.3125 -0.1847 0.5686 0.070 Uiso 1 1 calc R . . . .
C22 C 0.2819(6) -0.0721(5) 0.5557(3) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.3303 -0.0654 0.5376 0.062 Uiso 1 1 calc R . . . .
C23 C 0.2159(6) -0.0103(4) 0.5659(2) 0.0433(18) Uani 1 1 d . . . . .
C24 C 0.1437(6) -0.0212(4) 0.5920(2) 0.0412(17) Uani 1 1 d . . . . .
C25 C 0.1318(5) 0.1010(5) 0.5709(2) 0.0401(17) Uani 1 1 d . . . . .
H25 H 0.1104 0.1531 0.5674 0.048 Uiso 1 1 calc R . . . .
C26 C 0.2750(6) 0.1048(5) 0.5270(3) 0.053(2) Uani 1 1 d . . . . .
H26A H 0.3231 0.0652 0.5189 0.064 Uiso 1 1 calc R . . . .
H26B H 0.3120 0.1458 0.5399 0.064 Uiso 1 1 calc R . . . .
C27 C 0.2280(7) 0.1423(5) 0.4932(2) 0.0487(19) Uani 1 1 d . . . . .
H27A H 0.2791 0.1466 0.4745 0.058 Uiso 1 1 calc R . . . .
H27B H 0.1767 0.1065 0.4841 0.058 Uiso 1 1 calc R . . . .
C28 C -0.0476(7) 0.2837(5) 0.6126(2) 0.050(2) Uani 1 1 d . . . . .
C29 C -0.1272(6) 0.2847(5) 0.5867(2) 0.0476(19) Uani 1 1 d . . . . .
C30 C -0.1646(6) 0.2131(5) 0.5732(2) 0.0436(18) Uani 1 1 d . . . . .
C31 C -0.1283(6) 0.1403(4) 0.5862(2) 0.0450(19) Uani 1 1 d . . . . .
C32 C -0.0462(6) 0.1395(5) 0.6103(2) 0.0472(19) Uani 1 1 d . . . . .
C33 C -0.0083(7) 0.2114(6) 0.6247(3) 0.055(2) Uani 1 1 d . . . . .
C34 C 0.0025(8) 0.3610(6) 0.6236(3) 0.065(3) Uani 1 1 d . . . . .
H34A H -0.0427 0.4053 0.6194 0.078 Uiso 1 1 calc R . . . .
H34B H 0.0195 0.3597 0.6494 0.078 Uiso 1 1 calc R . . . .
C35 C -0.1690(9) 0.3640(5) 0.5724(3) 0.066(3) Uani 1 1 d . . . . .
H35A H -0.1373 0.4074 0.5850 0.100 Uiso 1 1 calc GR . . . .
H35B H -0.2400 0.3660 0.5766 0.100 Uiso 1 1 calc GR . . . .
H35C H -0.1560 0.3684 0.5467 0.100 Uiso 1 1 calc GR . . . .
C36 C -0.2332(6) 0.2151(6) 0.5405(3) 0.055(2) Uani 1 1 d . . . . .
H36A H -0.2654 0.1638 0.5373 0.066 Uiso 1 1 calc R . . . .
H36B H -0.2848 0.2551 0.5439 0.066 Uiso 1 1 calc R . . . .
C37 C -0.1755(8) 0.0620(5) 0.5746(3) 0.065(3) Uani 1 1 d . . . . .
H37A H -0.1237 0.0242 0.5691 0.098 Uiso 1 1 calc GR . . . .
H37B H -0.2163 0.0703 0.5533 0.098 Uiso 1 1 calc GR . . . .
H37C H -0.2162 0.0418 0.5942 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.0038(7) 0.0620(6) 0.6197(3) 0.059(2) Uani 1 1 d . . . . .
H38A H -0.0433 0.0184 0.6169 0.071 Uiso 1 1 calc R . . . .
H38B H 0.0266 0.0629 0.6449 0.071 Uiso 1 1 calc R . . . .
C39 C 0.0775(9) 0.2111(8) 0.6528(3) 0.085(3) Uani 1 1 d . . . . .
H39A H 0.1391 0.1976 0.6408 0.128 Uiso 1 1 calc GR . . . .
H39B H 0.0636 0.1725 0.6715 0.128 Uiso 1 1 calc GR . . . .
H39C H 0.0835 0.2629 0.6637 0.128 Uiso 1 1 calc GR . . . .
N1 N 0.1963(5) 0.3683(4) 0.55552(17) 0.0407(14) Uani 1 1 d . . . . .
N2 N 0.0924(5) 0.3708(4) 0.6020(2) 0.0494(17) Uani 1 1 d . . . . .
N3 N -0.1716(5) 0.2346(4) 0.50761(19) 0.0458(16) Uani 1 1 d . . . . .
N4 N -0.0473(5) 0.2292(4) 0.46966(17) 0.0431(15) Uani 1 1 d . . . . .
N5 N 0.2066(5) 0.0668(4) 0.55292(18) 0.0402(14) Uani 1 1 d . . . . .
N6 N 0.0920(5) 0.0501(4) 0.59438(18) 0.0425(15) Uani 1 1 d . . . . .
N7 N 0.1821(5) 0.2226(4) 0.49851(17) 0.0385(13) Uani 1 1 d . . . . .
C1' C 0.8339(7) 0.6077(4) 0.6291(3) 0.052(2) Uani 1 1 d . . . . .
H1' H 0.8906 0.6126 0.6437 0.063 Uiso 1 1 calc R . . . .
C2' C 0.8358(8) 0.5711(5) 0.5951(3) 0.055(2) Uani 1 1 d . . . . .
H2' H 0.8961 0.5505 0.5866 0.066 Uiso 1 1 calc R . . . .
C3' C 0.7511(10) 0.5641(5) 0.5733(3) 0.068(3) Uani 1 1 d . . . . .
H3' H 0.7561 0.5373 0.5511 0.082 Uiso 1 1 calc R . . . .
C4' C 0.6608(8) 0.5950(5) 0.5834(2) 0.054(2) Uani 1 1 d . . . . .
H4' H 0.6047 0.5910 0.5683 0.064 Uiso 1 1 calc R . . . .
C5' C 0.6568(6) 0.6329(4) 0.6173(2) 0.0414(17) Uani 1 1 d . . . . .
C6' C 0.7390(6) 0.6372(4) 0.6398(2) 0.0389(16) Uani 1 1 d . . . . .
C7' C 0.6143(6) 0.6945(5) 0.6678(2) 0.0400(16) Uani 1 1 d . . . . .
H7' H 0.5764 0.7207 0.6854 0.048 Uiso 1 1 calc R . . . .
C8' C 0.7767(6) 0.6884(5) 0.7037(2) 0.0439(18) Uani 1 1 d . . . . .
H8'A H 0.8196 0.7336 0.6985 0.053 Uiso 1 1 calc R . . . .
H8'B H 0.8194 0.6421 0.7065 0.053 Uiso 1 1 calc R . . . .
C9' C 0.7229(6) 0.7034(4) 0.7396(2) 0.0382(16) Uani 1 1 d . . . . .
H9'A H 0.6709 0.6634 0.7421 0.046 Uiso 1 1 calc R . . . .
H9'B H 0.7706 0.6945 0.7592 0.046 Uiso 1 1 calc R . . . .
C10' C 0.6491(7) 1.1212(5) 0.6492(3) 0.054(2) Uani 1 1 d . . . . .
H10' H 0.6061 1.1302 0.6296 0.065 Uiso 1 1 calc R . . . .
C11' C 0.7210(9) 1.1748(5) 0.6587(3) 0.069(3) Uani 1 1 d . . . . .
H11' H 0.7273 1.2215 0.6452 0.083 Uiso 1 1 calc R . . . .
C12' C 0.7866(8) 1.1612(6) 0.6887(3) 0.071(3) Uani 1 1 d . . . . .
H12' H 0.8341 1.1996 0.6947 0.085 Uiso 1 1 calc R . . . .
C13' C 0.7813(7) 1.0922(5) 0.7090(3) 0.058(2) Uani 1 1 d . . . . .
H13' H 0.8247 1.0824 0.7284 0.069 Uiso 1 1 calc R . . . .
C14' C 0.7075(6) 1.0383(4) 0.6990(2) 0.0420(17) Uani 1 1 d . . . . .
C15' C 0.6430(6) 1.0521(4) 0.6704(2) 0.0449(18) Uani 1 1 d . . . . .
C16' C 0.6044(6) 0.9368(5) 0.6945(2) 0.0460(19) Uani 1 1 d . . . . .
H16' H 0.5724 0.8886 0.6989 0.055 Uiso 1 1 calc R . . . .
C17' C 0.7249(6) 0.9290(5) 0.7473(2) 0.0478(19) Uani 1 1 d . . . . .
H17C H 0.6758 0.9328 0.7668 0.057 Uiso 1 1 calc R . . . .
H17D H 0.7825 0.9606 0.7545 0.057 Uiso 1 1 calc R . . . .
C18' C 0.7572(5) 0.8431(4) 0.7438(2) 0.0385(16) Uani 1 1 d . . . . .
H18C H 0.7917 0.8369 0.7207 0.046 Uiso 1 1 calc R . . . .
H18D H 0.8052 0.8318 0.7631 0.046 Uiso 1 1 calc R . . . .
C19' C 0.4097(9) 0.8526(6) 0.8355(3) 0.065(3) Uani 1 1 d . . . . .
H19' H 0.4649 0.8386 0.8496 0.078 Uiso 1 1 calc R . . . .
C20' C 0.3368(11) 0.9035(7) 0.8479(3) 0.081(4) Uani 1 1 d . . . . .
H20' H 0.3430 0.9240 0.8714 0.097 Uiso 1 1 calc R . . . .
C21' C 0.2566(10) 0.9252(6) 0.8278(4) 0.085(4) Uani 1 1 d . . . . .
H21' H 0.2111 0.9609 0.8379 0.102 Uiso 1 1 calc R . . . .
C22' C 0.2385(8) 0.8971(6) 0.7926(3) 0.070(3) Uani 1 1 d . . . . .
H22' H 0.1825 0.9109 0.7789 0.084 Uiso 1 1 calc R . . . .
C23' C 0.3132(7) 0.8461(5) 0.7803(3) 0.054(2) Uani 1 1 d . . . . .
C24' C 0.3956(6) 0.8239(5) 0.8006(2) 0.0473(19) Uani 1 1 d . . . . .
C25' C 0.4017(6) 0.7603(5) 0.7486(2) 0.0476(19) Uani 1 1 d . . . . .
H25' H 0.4230 0.7256 0.7304 0.057 Uiso 1 1 calc R . . . .
C26' C 0.5445(6) 0.7290(5) 0.7903(2) 0.0428(17) Uani 1 1 d . . . . .
H26C H 0.5512 0.6799 0.7766 0.051 Uiso 1 1 calc R . . . .
H26D H 0.5415 0.7155 0.8161 0.051 Uiso 1 1 calc R . . . .
C27' C 0.6359(6) 0.7819(5) 0.7833(2) 0.0450(18) Uani 1 1 d . . . . .
H27C H 0.6183 0.8362 0.7897 0.054 Uiso 1 1 calc R . . . .
H27D H 0.6890 0.7653 0.7998 0.054 Uiso 1 1 calc R . . . .
C28' C 0.4309(6) 0.7587(5) 0.6374(2) 0.050(2) Uani 1 1 d . . . . .
C29' C 0.4764(6) 0.8317(5) 0.6291(2) 0.050(2) Uani 1 1 d . . . . .
C30' C 0.4407(7) 0.9001(5) 0.6473(2) 0.053(2) Uani 1 1 d . . . . .
C31' C 0.3663(7) 0.8960(5) 0.6729(3) 0.054(2) Uani 1 1 d . . . . .
C32' C 0.3222(6) 0.8213(5) 0.6807(2) 0.051(2) Uani 1 1 d . . . . .
C33' C 0.3524(6) 0.7531(5) 0.6626(2) 0.047(2) Uani 1 1 d . . . . .
C34' C 0.4767(7) 0.6818(6) 0.6218(3) 0.059(2) Uani 1 1 d . . . . .
H34C H 0.4363 0.6364 0.6290 0.071 Uiso 1 1 calc R . . . .
H34D H 0.4777 0.6844 0.5953 0.071 Uiso 1 1 calc R . . . .
C35' C 0.5583(9) 0.8353(7) 0.6010(3) 0.078(3) Uani 1 1 d . . . . .
H35D H 0.5433 0.8761 0.5834 0.118 Uiso 1 1 calc GR . . . .
H35E H 0.5632 0.7848 0.5888 0.118 Uiso 1 1 calc GR . . . .
H35F H 0.6208 0.8471 0.6128 0.118 Uiso 1 1 calc GR . . . .
C36' C 0.4950(8) 0.9795(6) 0.6412(3) 0.071(3) Uani 1 1 d . . . . .
H36C H 0.5214 0.9816 0.6165 0.085 Uiso 1 1 calc R . . . .
H36D H 0.4484 1.0233 0.6443 0.085 Uiso 1 1 calc R . . . .
C37' C 0.3289(11) 0.9702(7) 0.6923(3) 0.086(4) Uani 1 1 d . . . . .
H37D H 0.3728 1.0140 0.6870 0.128 Uiso 1 1 calc GR . . . .
H37E H 0.3279 0.9610 0.7182 0.128 Uiso 1 1 calc GR . . . .
H37F H 0.2625 0.9826 0.6839 0.128 Uiso 1 1 calc GR . . . .
C38' C 0.2535(7) 0.8129(7) 0.7143(3) 0.067(3) Uani 1 1 d . . . . .
H38C H 0.2116 0.8597 0.7170 0.080 Uiso 1 1 calc R . . . .
H38D H 0.2107 0.7665 0.7119 0.080 Uiso 1 1 calc R . . . .
C39' C 0.2990(7) 0.6745(6) 0.6688(3) 0.067(3) Uani 1 1 d . . . . .
H39D H 0.2780 0.6530 0.6457 0.101 Uiso 1 1 calc GR . . . .
H39E H 0.2414 0.6831 0.6840 0.101 Uiso 1 1 calc GR . . . .
H39F H 0.3437 0.6378 0.6806 0.101 Uiso 1 1 calc GR . . . .
N1' N 0.5803(5) 0.6718(4) 0.63588(18) 0.0439(15) Uani 1 1 d . . . . .
N2' N 0.7101(4) 0.6752(3) 0.67162(16) 0.0346(13) Uani 1 1 d . . . . .
N3' N 0.6813(5) 0.9640(3) 0.71368(17) 0.0388(14) Uani 1 1 d . . . . .
N4' N 0.5792(5) 0.9869(4) 0.66837(19) 0.0493(17) Uani 1 1 d . . . . .
N5' N 0.3203(5) 0.8042(5) 0.7460(2) 0.0534(18) Uani 1 1 d . . . . .
N6' N 0.4493(5) 0.7705(4) 0.77925(17) 0.0397(14) Uani 1 1 d . . . . .
N7' N 0.6763(4) 0.7821(3) 0.74571(16) 0.0334(12) Uani 1 1 d . . . . .
I1 I 0.0000 0.0000 0.5000 0.0713(3) Uani 1 2 d S T P . .
I1' I 0.98354(7) 0.46198(7) 0.28979(3) 0.1103(4) Uani 1 1 d . . . . .
I2 I 0.15583(6) 0.13573(4) 0.35907(2) 0.0742(2) Uani 1 1 d . . . . .
I2' I 0.5000 0.5000 0.5000 0.0884(4) Uani 1 2 d S T P . .
I3 I 0.54588(12) 0.02866(11) 0.53048(5) 0.0873(5) Uani 0.5 1 d . . . . .
I3' I 0.50394(4) 0.54702(3) 0.72213(2) 0.05229(19) Uani 1 1 d . . . . .
I4 I 0.0000 0.5000 0.5000 0.0582(2) Uani 1 2 d S T P . .
I4' I 0.63741(9) 0.80440(5) 0.38623(3) 0.1119(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.393(16) . ?
C1 C6 1.384(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(12) . ?
C5 C6 1.366(12) . ?
C5 N1 1.381(10) . ?
C6 N2 1.442(11) . ?
C7 H7 0.9300 . ?
C7 N1 1.321(10) . ?
C7 N2 1.327(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.510(11) . ?
C8 N1 1.468(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N7 1.484(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.423(17) . ?
C10 C15 1.411(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.358(19) . ?
C12 H12 0.9300 . ?
C12 C13 1.340(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(12) . ?
C14 C15 1.370(13) . ?
C14 N3 1.376(11) . ?
C15 N4 1.407(10) . ?
C16 H16 0.9300 . ?
C16 N3 1.324(10) . ?
C16 N4 1.314(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.528(12) . ?
C17 N4 1.499(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N7 1.498(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(13) . ?
C19 C24 1.377(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.411(11) . ?
C23 C24 1.370(12) . ?
C23 N5 1.384(10) . ?
C24 N6 1.385(10) . ?
C25 H25 0.9300 . ?
C25 N5 1.327(10) . ?
C25 N6 1.323(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(12) . ?
C26 N5 1.464(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N7 1.494(10) . ?
C28 C29 1.422(13) . ?
C28 C33 1.394(13) . ?
C28 C34 1.514(12) . ?
C29 C30 1.392(11) . ?
C29 C35 1.536(12) . ?
C30 C31 1.397(11) . ?
C30 C36 1.507(12) . ?
C31 C32 1.405(13) . ?
C31 C37 1.519(12) . ?
C32 C33 1.411(13) . ?
C32 C38 1.503(12) . ?
C33 C39 1.537(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 N2 1.447(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 N3 1.493(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 N6 1.512(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9601 . ?
C1' H1' 0.9300 . ?
C1' C2' 1.385(13) . ?
C1' C6' 1.416(11) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.387(16) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.364(15) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.395(11) . ?
C5' C6' 1.373(11) . ?
C5' N1' 1.390(10) . ?
C6' N2' 1.383(9) . ?
C7' H7' 0.9300 . ?
C7' N1' 1.308(10) . ?
C7' N2' 1.327(9) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C8' C9' 1.521(11) . ?
C8' N2' 1.486(9) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' N7' 1.477(9) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.359(15) . ?
C10' C15' 1.397(12) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.420(17) . ?
C12' H12' 0.9300 . ?
C12' C13' 1.378(14) . ?
C13' H13' 0.9300 . ?
C13' C14' 1.387(12) . ?
C14' C15' 1.374(12) . ?
C14' N3' 1.402(10) . ?
C15' N4' 1.389(11) . ?
C16' H16' 0.9300 . ?
C16' N3' 1.325(10) . ?
C16' N4' 1.315(10) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C17' C18' 1.512(11) . ?
C17' N3' 1.482(10) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C18' N7' 1.490(9) . ?
C19' H19' 0.9300 . ?
C19' C20' 1.374(16) . ?
C19' C24' 1.374(12) . ?
C20' H20' 0.9300 . ?
C20' C21' 1.348(19) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.390(18) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.390(12) . ?
C23' C24' 1.379(13) . ?
C23' N5' 1.440(12) . ?
C24' N6' 1.388(10) . ?
C25' H25' 0.9300 . ?
C25' N5' 1.317(10) . ?
C25' N6' 1.297(10) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C26' C27' 1.531(11) . ?
C26' N6' 1.506(10) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C27' N7' 1.478(10) . ?
C28' C29' 1.402(13) . ?
C28' C33' 1.398(13) . ?
C28' C34' 1.538(12) . ?
C29' C30' 1.409(13) . ?
C29' C35' 1.504(15) . ?
C30' C31' 1.367(14) . ?
C30' C36' 1.535(13) . ?
C31' C32' 1.415(13) . ?
C31' C37' 1.519(13) . ?
C32' C33' 1.383(12) . ?
C32' C38' 1.543(14) . ?
C33' C39' 1.516(13) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C34' N1' 1.483(10) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C36' N4' 1.504(11) . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C38' N5' 1.467(11) . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
I3 I3 2.718(4) 3_656 ?

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
C2 C1 H1 122.6 . . ?
C6 C1 H1 122.6 . . ?
C6 C1 C2 114.7(10) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(10) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(10) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 115.8(10) . . ?
C5 C4 H4 122.1 . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 N1 107.9(7) . . ?
N1 C5 C4 131.2(8) . . ?
C1 C6 N2 129.7(8) . . ?
C5 C6 C1 124.0(8) . . ?
C5 C6 N2 106.2(7) . . ?
N1 C7 H7 124.0 . . ?
N1 C7 N2 111.9(7) . . ?
N2 C7 H7 124.1 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
N1 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
N1 C8 C9 115.0(7) . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N7 C9 C8 115.2(7) . . ?
N7 C9 H9A 108.5 . . ?
N7 C9 H9B 108.5 . . ?
C11 C10 H10 124.0 . . ?
C15 C10 H10 124.0 . . ?
C15 C10 C11 112.0(11) . . ?
C10 C11 H11 118.0 . . ?
C12 C11 C10 124.0(10) . . ?
C12 C11 H11 118.0 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(11) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.8(12) . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 N3 106.4(7) . . ?
N3 C14 C13 132.5(10) . . ?
C14 C15 C10 123.2(9) . . ?
C14 C15 N4 106.9(7) . . ?
N4 C15 C10 129.9(9) . . ?
N3 C16 H16 124.8 . . ?
N4 C16 H16 124.8 . . ?
N4 C16 N3 110.5(7) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 C18 110.8(7) . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
N7 C18 C17 115.3(6) . . ?
N7 C18 H18A 108.4 . . ?
N7 C18 H18B 108.4 . . ?
C20 C19 H19 122.1 . . ?
C24 C19 H19 122.1 . . ?
C24 C19 C20 115.8(9) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(8) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.6(9) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 122.2 . . ?
C21 C22 C23 115.5(9) . . ?
C23 C22 H22 122.2 . . ?
C24 C23 C22 121.8(8) . . ?
C24 C23 N5 107.4(7) . . ?
N5 C23 C22 130.8(9) . . ?
C19 C24 N6 131.1(8) . . ?
C23 C24 C19 122.6(8) . . ?
C23 C24 N6 106.3(7) . . ?
N5 C25 H25 124.9 . . ?
N6 C25 H25 124.9 . . ?
N6 C25 N5 110.2(7) . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
N5 C26 H26A 108.1 . . ?
N5 C26 H26B 108.1 . . ?
N5 C26 C27 116.7(7) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
N7 C27 C26 116.0(7) . . ?
N7 C27 H27A 108.3 . . ?
N7 C27 H27B 108.3 . . ?
C29 C28 C34 119.7(8) . . ?
C33 C28 C29 120.2(8) . . ?
C33 C28 C34 119.7(9) . . ?
C28 C29 C35 120.5(8) . . ?
C30 C29 C28 119.5(8) . . ?
C30 C29 C35 119.9(8) . . ?
C29 C30 C31 120.8(8) . . ?
C29 C30 C36 118.6(8) . . ?
C31 C30 C36 119.9(7) . . ?
C30 C31 C32 119.4(7) . . ?
C30 C31 C37 121.4(8) . . ?
C32 C31 C37 119.2(8) . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 C38 119.9(8) . . ?
C33 C32 C38 119.7(8) . . ?
C28 C33 C32 119.4(8) . . ?
C28 C33 C39 119.7(9) . . ?
C32 C33 C39 120.9(9) . . ?
C28 C34 H34A 110.0 . . ?
C28 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
N2 C34 C28 108.6(7) . . ?
N2 C34 H34A 110.0 . . ?
N2 C34 H34B 110.0 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 110.1 . . ?
C30 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
N3 C36 C30 108.1(6) . . ?
N3 C36 H36A 110.1 . . ?
N3 C36 H36B 110.1 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 110.0 . . ?
C32 C38 H38B 110.0 . . ?
C32 C38 N6 108.6(7) . . ?
H38A C38 H38B 108.3 . . ?
N6 C38 H38A 110.0 . . ?
N6 C38 H38B 110.0 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 N1 C8 126.0(7) . . ?
C7 N1 C5 108.0(7) . . ?
C7 N1 C8 125.6(7) . . ?
C6 N2 C34 126.9(7) . . ?
C7 N2 C6 105.9(7) . . ?
C7 N2 C34 127.1(8) . . ?
C14 N3 C36 127.4(7) . . ?
C16 N3 C14 108.9(7) . . ?
C16 N3 C36 123.7(7) . . ?
C15 N4 C17 127.4(7) . . ?
C16 N4 C15 107.3(7) . . ?
C16 N4 C17 124.9(7) . . ?
C23 N5 C26 125.0(7) . . ?
C25 N5 C23 107.7(7) . . ?
C25 N5 C26 127.0(6) . . ?
C24 N6 C38 122.8(7) . . ?
C25 N6 C24 108.4(7) . . ?
C25 N6 C38 128.8(7) . . ?
C9 N7 C18 107.2(6) . . ?
C9 N7 C27 107.4(6) . . ?
C27 N7 C18 106.9(6) . . ?
C2' C1' H1' 122.6 . . ?
C2' C1' C6' 114.9(9) . . ?
C6' C1' H1' 122.6 . . ?
C1' C2' H2' 118.8 . . ?
C1' C2' C3' 122.5(9) . . ?
C3' C2' H2' 118.8 . . ?
C2' C3' H3' 118.9 . . ?
C4' C3' C2' 122.2(8) . . ?
C4' C3' H3' 118.9 . . ?
C3' C4' H4' 121.7 . . ?
C3' C4' C5' 116.6(9) . . ?
C5' C4' H4' 121.7 . . ?
C6' C5' C4' 121.7(8) . . ?
C6' C5' N1' 105.6(6) . . ?
N1' C5' C4' 132.8(8) . . ?
C5' C6' C1' 122.0(8) . . ?
C5' C6' N2' 107.8(7) . . ?
N2' C6' C1' 130.1(8) . . ?
N1' C7' H7' 124.6 . . ?
N1' C7' N2' 110.8(7) . . ?
N2' C7' H7' 124.6 . . ?
H8'A C8' H8'B 107.5 . . ?
C9' C8' H8'A 108.5 . . ?
C9' C8' H8'B 108.5 . . ?
N2' C8' H8'A 108.5 . . ?
N2' C8' H8'B 108.5 . . ?
N2' C8' C9' 115.1(6) . . ?
C8' C9' H9'A 107.7 . . ?
C8' C9' H9'B 107.7 . . ?
H9'A C9' H9'B 107.1 . . ?
N7' C9' C8' 118.6(6) . . ?
N7' C9' H9'A 107.7 . . ?
N7' C9' H9'B 107.7 . . ?
C11' C10' H10' 121.6 . . ?
C11' C10' C15' 116.8(10) . . ?
C15' C10' H10' 121.6 . . ?
C10' C11' H11' 119.2 . . ?
C10' C11' C12' 121.7(9) . . ?
C12' C11' H11' 119.2 . . ?
C11' C12' H12' 119.4 . . ?
C13' C12' C11' 121.2(10) . . ?
C13' C12' H12' 119.4 . . ?
C12' C13' H13' 121.8 . . ?
C12' C13' C14' 116.4(10) . . ?
C14' C13' H13' 121.8 . . ?
C13' C14' N3' 131.1(8) . . ?
C15' C14' C13' 122.3(8) . . ?
C15' C14' N3' 106.6(7) . . ?
C14' C15' C10' 121.6(8) . . ?
C14' C15' N4' 106.9(7) . . ?
N4' C15' C10' 131.4(8) . . ?
N3' C16' H16' 124.4 . . ?
N4' C16' H16' 124.4 . . ?
N4' C16' N3' 111.2(7) . . ?
H17C C17' H17D 107.5 . . ?
C18' C17' H17C 108.6 . . ?
C18' C17' H17D 108.6 . . ?
N3' C17' H17C 108.6 . . ?
N3' C17' H17D 108.6 . . ?
N3' C17' C18' 114.8(6) . . ?
C17' C18' H18C 108.2 . . ?
C17' C18' H18D 108.2 . . ?
H18C C18' H18D 107.3 . . ?
N7' C18' C17' 116.5(6) . . ?
N7' C18' H18C 108.2 . . ?
N7' C18' H18D 108.2 . . ?
C20' C19' H19' 122.3 . . ?
C20' C19' C24' 115.4(11) . . ?
C24' C19' H19' 122.3 . . ?
C19' C20' H20' 118.3 . . ?
C21' C20' C19' 123.4(11) . . ?
C21' C20' H20' 118.3 . . ?
C20' C21' H21' 118.3 . . ?
C20' C21' C22' 123.3(10) . . ?
C22' C21' H21' 118.3 . . ?
C21' C22' H22' 123.7 . . ?
C23' C22' C21' 112.7(11) . . ?
C23' C22' H22' 123.7 . . ?
C22' C23' N5' 129.1(10) . . ?
C24' C23' C22' 124.3(10) . . ?
C24' C23' N5' 106.5(7) . . ?
C19' C24' C23' 120.9(9) . . ?
C19' C24' N6' 132.7(9) . . ?
C23' C24' N6' 106.4(7) . . ?
N5' C25' H25' 123.5 . . ?
N6' C25' H25' 123.5 . . ?
N6' C25' N5' 113.1(7) . . ?
H26C C26' H26D 108.0 . . ?
C27' C26' H26C 109.4 . . ?
C27' C26' H26D 109.4 . . ?
N6' C26' H26C 109.4 . . ?
N6' C26' H26D 109.4 . . ?
N6' C26' C27' 111.0(7) . . ?
C26' C27' H27C 108.1 . . ?
C26' C27' H27D 108.1 . . ?
H27C C27' H27D 107.3 . . ?
N7' C27' C26' 116.6(6) . . ?
N7' C27' H27C 108.1 . . ?
N7' C27' H27D 108.1 . . ?
C29' C28' C34' 118.8(9) . . ?
C33' C28' C29' 121.8(8) . . ?
C33' C28' C34' 119.1(8) . . ?
C28' C29' C30' 117.6(8) . . ?
C28' C29' C35' 119.9(9) . . ?
C30' C29' C35' 122.5(9) . . ?
C29' C30' C36' 118.7(10) . . ?
C31' C30' C29' 121.9(8) . . ?
C31' C30' C36' 119.1(9) . . ?
C30' C31' C32' 119.0(8) . . ?
C30' C31' C37' 121.2(10) . . ?
C32' C31' C37' 119.8(10) . . ?
C31' C32' C38' 119.3(9) . . ?
C33' C32' C31' 121.1(9) . . ?
C33' C32' C38' 118.7(9) . . ?
C28' C33' C39' 120.7(8) . . ?
C32' C33' C28' 118.6(8) . . ?
C32' C33' C39' 120.7(9) . . ?
C28' C34' H34C 109.7 . . ?
C28' C34' H34D 109.7 . . ?
H34C C34' H34D 108.2 . . ?
N1' C34' C28' 109.7(6) . . ?
N1' C34' H34C 109.7 . . ?
N1' C34' H34D 109.7 . . ?
C29' C35' H35D 109.5 . . ?
C29' C35' H35E 109.5 . . ?
C29' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C30' C36' H36C 109.8 . . ?
C30' C36' H36D 109.8 . . ?
H36C C36' H36D 108.3 . . ?
N4' C36' C30' 109.2(7) . . ?
N4' C36' H36C 109.8 . . ?
N4' C36' H36D 109.8 . . ?
C31' C37' H37D 109.5 . . ?
C31' C37' H37E 109.5 . . ?
C31' C37' H37F 109.5 . . ?
H37D C37' H37E 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C32' C38' H38C 110.5 . . ?
C32' C38' H38D 110.5 . . ?
H38C C38' H38D 108.7 . . ?
N5' C38' C32' 106.2(7) . . ?
N5' C38' H38C 110.5 . . ?
N5' C38' H38D 110.5 . . ?
C33' C39' H39D 109.5 . . ?
C33' C39' H39E 109.5 . . ?
C33' C39' H39F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C5' N1' C34' 124.6(7) . . ?
C7' N1' C5' 108.7(6) . . ?
C7' N1' C34' 126.7(7) . . ?
C6' N2' C8' 124.4(6) . . ?
C7' N2' C6' 107.1(6) . . ?
C7' N2' C8' 128.5(6) . . ?
C14' N3' C17' 125.0(7) . . ?
C16' N3' C14' 107.3(7) . . ?
C16' N3' C17' 127.3(7) . . ?
C15' N4' C36' 123.9(7) . . ?
C16' N4' C15' 108.0(7) . . ?
C16' N4' C36' 128.1(7) . . ?
C23' N5' C38' 126.7(8) . . ?
C25' N5' C23' 105.4(7) . . ?
C25' N5' C38' 127.8(8) . . ?
C24' N6' C26' 125.7(7) . . ?
C25' N6' C24' 108.6(7) . . ?
C25' N6' C26' 125.7(6) . . ?
C9' N7' C18' 107.6(5) . . ?
C9' N7' C27' 107.0(6) . . ?
C27' N7' C18' 108.0(6) . . ?

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
C1 C2 C3 C4 0.3(15) . . . . ?
C1 C6 N2 C7 176.2(8) . . . . ?
C1 C6 N2 C34 -4.6(14) . . . . ?
C2 C1 C6 C5 -2.3(13) . . . . ?
C2 C1 C6 N2 -177.7(8) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 -1.2(11) . . . . ?
C3 C4 C5 N1 178.1(8) . . . . ?
C4 C5 C6 C1 2.6(12) . . . . ?
C4 C5 C6 N2 178.9(7) . . . . ?
C4 C5 N1 C7 -178.6(8) . . . . ?
C4 C5 N1 C8 -4.5(13) . . . . ?
C5 C6 N2 C7 0.2(9) . . . . ?
C5 C6 N2 C34 179.4(8) . . . . ?
C6 C1 C2 C3 0.9(14) . . . . ?
C6 C5 N1 C7 0.7(8) . . . . ?
C6 C5 N1 C8 174.9(7) . . . . ?
C8 C9 N7 C18 73.6(8) . . . . ?
C8 C9 N7 C27 -171.9(7) . . . . ?
C9 C8 N1 C5 101.8(9) . . . . ?
C9 C8 N1 C7 -85.1(10) . . . . ?
C10 C11 C12 C13 -2.7(19) . . . . ?
C10 C15 N4 C16 -178.6(8) . . . . ?
C10 C15 N4 C17 -5.2(13) . . . . ?
C11 C10 C15 C14 -2.2(12) . . . . ?
C11 C10 C15 N4 177.7(8) . . . . ?
C11 C12 C13 C14 0.4(17) . . . . ?
C12 C13 C14 C15 0.8(14) . . . . ?
C12 C13 C14 N3 -178.8(10) . . . . ?
C13 C14 C15 C10 0.3(13) . . . . ?
C13 C14 C15 N4 -179.6(8) . . . . ?
C13 C14 N3 C16 178.3(9) . . . . ?
C13 C14 N3 C36 -2.0(14) . . . . ?
C14 C15 N4 C16 1.3(9) . . . . ?
C14 C15 N4 C17 174.7(7) . . . . ?
C15 C10 C11 C12 3.4(15) . . . . ?
C15 C14 N3 C16 -1.3(9) . . . . ?
C15 C14 N3 C36 178.4(8) . . . . ?
C17 C18 N7 C9 -175.5(7) . . . . ?
C17 C18 N7 C27 69.6(9) . . . . ?
C18 C17 N4 C15 89.7(9) . . . . ?
C18 C17 N4 C16 -98.0(9) . . . . ?
C19 C20 C21 C22 -1.1(13) . . . . ?
C19 C24 N6 C25 -179.9(8) . . . . ?
C19 C24 N6 C38 -1.4(13) . . . . ?
C20 C19 C24 C23 -0.9(11) . . . . ?
C20 C19 C24 N6 178.8(8) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C21 C22 C23 C24 -1.2(11) . . . . ?
C21 C22 C23 N5 -179.3(7) . . . . ?
C22 C23 C24 C19 1.2(12) . . . . ?
C22 C23 C24 N6 -178.6(7) . . . . ?
C22 C23 N5 C25 178.7(8) . . . . ?
C22 C23 N5 C26 -7.3(12) . . . . ?
C23 C24 N6 C25 -0.1(8) . . . . ?
C23 C24 N6 C38 178.4(7) . . . . ?
C24 C19 C20 C21 0.9(12) . . . . ?
C24 C23 N5 C25 0.4(8) . . . . ?
C24 C23 N5 C26 174.4(7) . . . . ?
C26 C27 N7 C9 67.5(9) . . . . ?
C26 C27 N7 C18 -177.7(7) . . . . ?
C27 C26 N5 C23 127.4(8) . . . . ?
C27 C26 N5 C25 -59.8(11) . . . . ?
C28 C29 C30 C31 3.2(11) . . . . ?
C28 C29 C30 C36 -167.6(7) . . . . ?
C28 C34 N2 C6 -139.8(8) . . . . ?
C28 C34 N2 C7 39.2(13) . . . . ?
C29 C28 C33 C32 1.8(12) . . . . ?
C29 C28 C33 C39 -179.8(9) . . . . ?
C29 C28 C34 N2 -96.6(10) . . . . ?
C29 C30 C31 C32 -6.6(11) . . . . ?
C29 C30 C31 C37 173.7(8) . . . . ?
C29 C30 C36 N3 72.5(9) . . . . ?
C30 C31 C32 C33 7.5(11) . . . . ?
C30 C31 C32 C38 -170.3(7) . . . . ?
C30 C36 N3 C14 -130.1(8) . . . . ?
C30 C36 N3 C16 49.5(11) . . . . ?
C31 C30 C36 N3 -98.3(8) . . . . ?
C31 C32 C33 C28 -5.2(12) . . . . ?
C31 C32 C33 C39 176.5(9) . . . . ?
C31 C32 C38 N6 94.5(9) . . . . ?
C32 C38 N6 C24 -169.2(7) . . . . ?
C32 C38 N6 C25 9.0(13) . . . . ?
C33 C28 C29 C30 -0.8(12) . . . . ?
C33 C28 C29 C35 -178.3(8) . . . . ?
C33 C28 C34 N2 76.1(11) . . . . ?
C33 C32 C38 N6 -83.3(10) . . . . ?
C34 C28 C29 C30 171.9(7) . . . . ?
C34 C28 C29 C35 -5.5(12) . . . . ?
C34 C28 C33 C32 -170.9(8) . . . . ?
C34 C28 C33 C39 7.4(12) . . . . ?
C35 C29 C30 C31 -179.3(8) . . . . ?
C35 C29 C30 C36 9.9(11) . . . . ?
C36 C30 C31 C32 164.1(7) . . . . ?
C36 C30 C31 C37 -15.6(11) . . . . ?
C37 C31 C32 C33 -172.7(8) . . . . ?
C37 C31 C32 C38 9.4(11) . . . . ?
C38 C32 C33 C28 172.7(8) . . . . ?
C38 C32 C33 C39 -5.7(12) . . . . ?
N1 C5 C6 C1 -176.8(7) . . . . ?
N1 C5 C6 N2 -0.5(8) . . . . ?
N1 C7 N2 C6 0.3(9) . . . . ?
N1 C7 N2 C34 -178.9(8) . . . . ?
N1 C8 C9 N7 76.6(9) . . . . ?
N2 C7 N1 C5 -0.6(9) . . . . ?
N2 C7 N1 C8 -174.8(7) . . . . ?
N3 C14 C15 C10 179.9(7) . . . . ?
N3 C14 C15 N4 0.0(8) . . . . ?
N3 C16 N4 C15 -2.1(9) . . . . ?
N3 C16 N4 C17 -175.7(7) . . . . ?
N4 C16 N3 C14 2.1(9) . . . . ?
N4 C16 N3 C36 -177.5(7) . . . . ?
N4 C17 C18 N7 80.8(9) . . . . ?
N5 C23 C24 C19 179.6(7) . . . . ?
N5 C23 C24 N6 -0.2(8) . . . . ?
N5 C25 N6 C24 0.3(9) . . . . ?
N5 C25 N6 C38 -178.0(8) . . . . ?
N5 C26 C27 N7 79.7(10) . . . . ?
N6 C25 N5 C23 -0.5(8) . . . . ?
N6 C25 N5 C26 -174.3(7) . . . . ?
C1' C2' C3' C4' 2.1(13) . . . . ?
C1' C6' N2' C7' 177.0(7) . . . . ?
C1' C6' N2' C8' -4.5(12) . . . . ?
C2' C1' C6' C5' -3.1(11) . . . . ?
C2' C1' C6' N2' 178.8(7) . . . . ?
C2' C3' C4' C5' -1.4(12) . . . . ?
C3' C4' C5' C6' -1.5(11) . . . . ?
C3' C4' C5' N1' 178.7(8) . . . . ?
C4' C5' C6' C1' 3.9(11) . . . . ?
C4' C5' C6' N2' -177.6(7) . . . . ?
C4' C5' N1' C7' 177.5(8) . . . . ?
C4' C5' N1' C34' -0.1(13) . . . . ?
C5' C6' N2' C7' -1.3(8) . . . . ?
C5' C6' N2' C8' 177.2(7) . . . . ?
C6' C1' C2' C3' 0.1(12) . . . . ?
C6' C5' N1' C7' -2.3(8) . . . . ?
C6' C5' N1' C34' -179.9(8) . . . . ?
C8' C9' N7' C18' -60.4(8) . . . . ?
C8' C9' N7' C27' -176.3(6) . . . . ?
C9' C8' N2' C6' -159.0(6) . . . . ?
C9' C8' N2' C7' 19.2(11) . . . . ?
C10' C11' C12' C13' 1.2(15) . . . . ?
C10' C15' N4' C16' 179.5(9) . . . . ?
C10' C15' N4' C36' -2.2(15) . . . . ?
C11' C10' C15' C14' -1.1(12) . . . . ?
C11' C10' C15' N4' 179.5(8) . . . . ?
C11' C12' C13' C14' -1.2(14) . . . . ?
C12' C13' C14' C15' 0.1(12) . . . . ?
C12' C13' C14' N3' -179.5(8) . . . . ?
C13' C14' C15' C10' 1.1(12) . . . . ?
C13' C14' C15' N4' -179.4(7) . . . . ?
C13' C14' N3' C16' 179.1(9) . . . . ?
C13' C14' N3' C17' 6.1(13) . . . . ?
C14' C15' N4' C16' 0.0(9) . . . . ?
C14' C15' N4' C36' 178.3(9) . . . . ?
C15' C10' C11' C12' 0.0(13) . . . . ?
C15' C14' N3' C16' -0.5(9) . . . . ?
C15' C14' N3' C17' -173.6(7) . . . . ?
C17' C18' N7' C9' 176.8(6) . . . . ?
C17' C18' N7' C27' -68.0(8) . . . . ?
C18' C17' N3' C14' -132.7(8) . . . . ?
C18' C17' N3' C16' 55.6(11) . . . . ?
C19' C20' C21' C22' 1.4(18) . . . . ?
C19' C24' N6' C25' 177.0(9) . . . . ?
C19' C24' N6' C26' -0.8(13) . . . . ?
C20' C19' C24' C23' 0.2(12) . . . . ?
C20' C19' C24' N6' -177.6(9) . . . . ?
C20' C21' C22' C23' -1.6(15) . . . . ?
C21' C22' C23' C24' 1.3(13) . . . . ?
C21' C22' C23' N5' 178.7(9) . . . . ?
C22' C23' C24' C19' -0.7(13) . . . . ?
C22' C23' C24' N6' 177.6(8) . . . . ?
C22' C23' N5' C25' -176.3(9) . . . . ?
C22' C23' N5' C38' 7.0(15) . . . . ?
C23' C24' N6' C25' -1.1(9) . . . . ?
C23' C24' N6' C26' -178.9(7) . . . . ?
C24' C19' C20' C21' -0.6(15) . . . . ?
C24' C23' N5' C25' 1.4(9) . . . . ?
C24' C23' N5' C38' -175.3(9) . . . . ?
C26' C27' N7' C9' -70.2(8) . . . . ?
C26' C27' N7' C18' 174.2(6) . . . . ?
C27' C26' N6' C24' -84.1(9) . . . . ?
C27' C26' N6' C25' 98.5(9) . . . . ?
C28' C29' C30' C31' 1.7(11) . . . . ?
C28' C29' C30' C36' 174.8(7) . . . . ?
C28' C34' N1' C5' -150.8(8) . . . . ?
C28' C34' N1' C7' 32.1(13) . . . . ?
C29' C28' C33' C32' -2.7(11) . . . . ?
C29' C28' C33' C39' 175.0(7) . . . . ?
C29' C28' C34' N1' 61.6(10) . . . . ?
C29' C30' C31' C32' -1.6(11) . . . . ?
C29' C30' C31' C37' 179.8(8) . . . . ?
C29' C30' C36' N4' -87.8(11) . . . . ?
C30' C31' C32' C33' -0.7(11) . . . . ?
C30' C31' C32' C38' 168.2(7) . . . . ?
C30' C36' N4' C15' -179.7(8) . . . . ?
C30' C36' N4' C16' -1.8(15) . . . . ?
C31' C30' C36' N4' 85.4(10) . . . . ?
C31' C32' C33' C28' 2.8(11) . . . . ?
C31' C32' C33' C39' -174.9(7) . . . . ?
C31' C32' C38' N5' -80.3(10) . . . . ?
C32' C38' N5' C23' 132.8(9) . . . . ?
C32' C38' N5' C25' -43.2(13) . . . . ?
C33' C28' C29' C30' 0.5(11) . . . . ?
C33' C28' C29' C35' -178.0(8) . . . . ?
C33' C28' C34' N1' -111.4(9) . . . . ?
C33' C32' C38' N5' 89.0(10) . . . . ?
C34' C28' C29' C30' -172.3(7) . . . . ?
C34' C28' C29' C35' 9.2(11) . . . . ?
C34' C28' C33' C32' 170.1(7) . . . . ?
C34' C28' C33' C39' -12.2(11) . . . . ?
C35' C29' C30' C31' -179.8(8) . . . . ?
C35' C29' C30' C36' -6.8(12) . . . . ?
C36' C30' C31' C32' -174.7(7) . . . . ?
C36' C30' C31' C37' 6.8(12) . . . . ?
C37' C31' C32' C33' 177.9(8) . . . . ?
C37' C31' C32' C38' -13.2(11) . . . . ?
C38' C32' C33' C28' -166.2(7) . . . . ?
C38' C32' C33' C39' 16.1(11) . . . . ?
N1' C5' C6' C1' -176.3(7) . . . . ?
N1' C5' C6' N2' 2.2(8) . . . . ?
N1' C7' N2' C6' -0.2(9) . . . . ?
N1' C7' N2' C8' -178.6(7) . . . . ?
N2' C7' N1' C5' 1.6(9) . . . . ?
N2' C7' N1' C34' 179.1(8) . . . . ?
N2' C8' C9' N7' -75.2(9) . . . . ?
N3' C14' C15' C10' -179.3(7) . . . . ?
N3' C14' C15' N4' 0.3(9) . . . . ?
N3' C16' N4' C15' -0.4(10) . . . . ?
N3' C16' N4' C36' -178.5(9) . . . . ?
N3' C17' C18' N7' -78.7(9) . . . . ?
N4' C16' N3' C14' 0.6(9) . . . . ?
N4' C16' N3' C17' 173.4(7) . . . . ?
N5' C23' C24' C19' -178.6(7) . . . . ?
N5' C23' C24' N6' -0.2(9) . . . . ?
N5' C25' N6' C24' 2.2(10) . . . . ?
N5' C25' N6' C26' 179.9(7) . . . . ?
N6' C25' N5' C23' -2.2(10) . . . . ?
N6' C25' N5' C38' 174.4(9) . . . . ?
N6' C26' C27' N7' -82.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.919
####################################################################### 
# 
# 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_nyy2018061902
_database_code_depnum_ccdc_archive 'CCDC 1857007'
_audit_update_record             
;
2018-07-20 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C30 H33 N6), 4(H Mo5 O17), 6.5(H4 O2)'
_chemical_formula_sum            'C120 H162 Mo20 N24 O81'
_chemical_formula_weight         5155.53
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H37O19N6Mo5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.3449(3)
_cell_length_b                   20.7592(6)
_cell_length_c                   17.6129(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4148.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6250
_cell_measurement_theta_min      4.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.817
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.3038
_exptl_crystal_size_mid          0.0916
_exptl_crystal_size_min          0.0304
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7783
_diffrn_reflns_point_group_measured_fraction_full 0.746
_diffrn_reflns_point_group_measured_fraction_max 0.746
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.259
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega -103.00  -71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega   16.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 12 omega   56.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00   85.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega  102.00  162.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 15 omega  108.00  155.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 68

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00   82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   53.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0586860500
_diffrn_orient_matrix_UB_12      0.0663339500
_diffrn_orient_matrix_UB_13      -0.0106122000
_diffrn_orient_matrix_UB_21      0.1221672000
_diffrn_orient_matrix_UB_22      -0.0323581000
_diffrn_orient_matrix_UB_23      -0.0005255000
_diffrn_orient_matrix_UB_31      -0.0080539000
_diffrn_orient_matrix_UB_32      -0.0078622000
_diffrn_orient_matrix_UB_33      -0.0868206000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.474
_reflns_Friedel_fraction_max     0.474
_reflns_number_gt                2722
_reflns_number_total             2926
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.056(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H17A(0.5) H17B(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) H12A(0.5) H13C(0.5) H13D(0.5) O14(0.125) H14A(0.125) H14B(0.125)
 H15A(0.5) H15B(0.5)
4.a Riding coordinates:
 C9(H9A,H9B), O12(H12A,H12B), O13(H13C,H13D), O14(H14A,H14B), O15(H15A,H15B),
 O15(H11A)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C13(H13A,H13B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C15(H15), C20(H20)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.5000 0.7347(6) 0.4340(11) 0.038(3) Uani 1 2 d S T P . .
H1 H 0.5000 0.7699 0.4014 0.046 Uiso 1 2 calc RS T P . .
C2 C 0.5000 0.7363(6) 0.5100(10) 0.041(4) Uani 1 2 d S T P . .
H2 H 0.5000 0.7729 0.5404 0.050 Uiso 1 2 calc RS T P . .
C3 C 0.5000 0.6355(6) 0.4746(9) 0.034(3) Uani 1 2 d S T P . .
H3 H 0.5000 0.5907 0.4754 0.040 Uiso 1 2 calc RS T P . .
C4 C 0.5000 0.6546(8) 0.6167(11) 0.066(6) Uani 1 2 d S T P . .
H4A H 0.4308 0.6721 0.6415 0.080 Uiso 0.5 1 calc R . . . .
H4B H 0.5692 0.6721 0.6415 0.080 Uiso 0.5 1 calc R . . . .
C5 C 0.5000 0.5811(8) 0.6243(9) 0.050(5) Uani 1 2 d S T P . .
C6 C 0.3914(12) 0.5484(6) 0.6288(6) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.3950(10) 0.4813(5) 0.6285(6) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.5000 0.4464(7) 0.6286(8) 0.035(3) Uani 1 2 d S T P . .
C9 C 0.2789(10) 0.4442(5) 0.6213(6) 0.039(3) Uani 1 1 d . . . . .
H9A H 0.2718 0.4055 0.6417 0.047 Uiso 1 1 d R . . . .
H9B H 0.2509 0.4710 0.6599 0.047 Uiso 1 1 d R . . . .
C10 C 0.2511(12) 0.3563(6) 0.5216(8) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.2424 0.3210 0.5536 0.061 Uiso 1 1 calc R . . . .
C11 C 0.2496(11) 0.3539(5) 0.4452(8) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.2396 0.3178 0.4147 0.062 Uiso 1 1 calc R . . . .
C12 C 0.2750(9) 0.4540(5) 0.4827(6) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.2849 0.4985 0.4819 0.041 Uiso 1 1 calc R . . . .
C13 C 0.2793(9) 0.4387(5) 0.3427(6) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.2133 0.4660 0.3289 0.039 Uiso 1 1 calc R . . . .
H13B H 0.2795 0.4016 0.3092 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3947(9) 0.4761(5) 0.3338(6) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.3950(9) 0.5425(5) 0.3295(6) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.3239 0.5646 0.3262 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5000 0.5766(7) 0.3300(8) 0.032(3) Uani 1 2 d S T P . .
C17 C 0.5000 0.6496(7) 0.3342(9) 0.035(3) Uani 1 2 d S T P . .
H17A H 0.5692 0.6662 0.3085 0.042 Uiso 0.5 1 calc R . . . .
H17B H 0.4308 0.6662 0.3085 0.042 Uiso 0.5 1 calc R . . . .
C18 C 0.2763(15) 0.5866(7) 0.6325(9) 0.067(4) Uani 1 1 d . . . . .
H18A H 0.2709 0.6082 0.6806 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.2107 0.5577 0.6268 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.2749 0.6179 0.5923 0.100 Uiso 1 1 calc GR . . . .
C19 C 0.5000 0.3736(8) 0.6273(11) 0.051(5) Uani 1 2 d S T P . .
H19A H 0.5273 0.3588 0.5788 0.077 Uiso 0.5 1 calc GR . . A -1
H19B H 0.4214 0.3581 0.6360 0.077 Uiso 0.5 1 calc GR . . A -1
H19C H 0.5512 0.3577 0.6664 0.077 Uiso 0.5 1 calc GR . . A -1
C20 C 0.5000 0.4420(6) 0.3365(8) 0.026(3) Uani 1 2 d S T P . .
H20 H 0.5000 0.3973 0.3399 0.031 Uiso 1 2 calc RS T P . .
N1 N 0.5000 0.6716(5) 0.4139(7) 0.029(3) Uani 1 2 d S T P . .
N2 N 0.5000 0.6736(5) 0.5344(7) 0.033(3) Uani 1 2 d S T P . .
N3 N 0.2674(8) 0.4187(4) 0.5450(5) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.2664(7) 0.4172(4) 0.4222(5) 0.0290(19) Uani 1 1 d . . . . .
Mo1 Mo 0.85151(6) 0.72335(3) 0.27054(4) 0.02577(19) Uani 1 1 d . . . . .
Mo2 Mo 0.85227(6) 0.66077(3) 0.43438(5) 0.0277(2) Uani 1 1 d . . . . .
Mo3 Mo 1.0000 0.57288(5) 0.28384(9) 0.0408(4) Uani 1 2 d S T P . .
O1 O 0.8621(6) 0.8053(3) 0.2694(5) 0.0370(16) Uani 1 1 d . . . . .
O2 O 0.7533(7) 0.7053(4) 0.2019(5) 0.047(2) Uani 1 1 d . . . . .
O3 O 1.0000 0.7022(5) 0.2237(6) 0.031(2) Uani 1 2 d S T P . .
O4 O 0.7671(6) 0.7146(3) 0.3654(4) 0.0308(16) Uani 1 1 d . . . . .
O5 O 0.8547(7) 0.7103(4) 0.5118(5) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.7536(6) 0.6006(3) 0.4564(4) 0.0387(18) Uani 1 1 d . . . . .
O7 O 1.0000 0.6154(5) 0.4445(7) 0.036(2) Uani 1 2 d S T P . .
O8 O 0.8706(6) 0.6198(3) 0.3106(4) 0.0311(16) Uani 1 1 d . . . . .
O9 O 1.0000 0.5563(8) 0.1891(9) 0.073(5) Uani 1 2 d S T P . .
O10 O 1.0000 0.5006(6) 0.3328(10) 0.072(5) Uani 1 2 d S T P . .
O11 O 1.0000 0.7229(4) 0.3721(6) 0.027(2) Uani 1 2 d S T P . .
O12 O 1.0000 0.3556(8) 0.3129(12) 0.109(7) Uani 1 2 d S T P . .
H12A H 0.9536 0.3495 0.2756 0.164 Uiso 0.5 1 d R . . . .
H12B H 1.0000 0.3956 0.3204 0.164 Uiso 1 2 d RS T P . .
O13 O 0.0000 0.4854(13) 0.5163(17) 0.159(10) Uani 1 2 d S TU P . .
H13C H 0.0330 0.4972 0.5663 0.238 Uiso 0.5 1 d R . . . .
H13D H -0.0288 0.5246 0.5063 0.238 Uiso 0.5 1 d R . . . .
O14 O 1.0000 0.374(3) 0.587(4) 0.09(2) Uani 0.25 2 d S TU P . .
H14A H 1.0456 0.3941 0.5567 0.140 Uiso 0.125 1 d R . . . .
H14B H 0.9343 0.3662 0.5657 0.140 Uiso 0.125 1 d R . . . .
O15 O 0.5000 0.1984(15) 0.6622(14) 0.162(11) Uani 1 2 d S T P . .
H15A H 0.4524 0.2043 0.7034 0.243 Uiso 0.5 1 d R . . . .
H15B H 0.4564 0.2173 0.6305 0.243 Uiso 0.5 1 d R . . . .
H11A H 1.0000 0.7596 0.3994 0.243 Uiso 1 2 d RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.34(2) . ?
C1 N1 1.356(17) . ?
C2 H2 0.9300 . ?
C2 N2 1.371(18) . ?
C3 H3 0.9300 . ?
C3 N1 1.306(18) . ?
C3 N2 1.318(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.53(2) . ?
C4 N2 1.50(2) . ?
C5 C6 1.409(15) . ?
C5 C6 1.409(15) 3_655 ?
C6 C7 1.392(15) . ?
C6 C18 1.530(17) . ?
C7 C8 1.394(13) . ?
C7 C9 1.532(15) . ?
C8 C7 1.394(13) 3_655 ?
C8 C19 1.51(2) . ?
C9 H9A 0.8845 . ?
C9 H9B 0.9338 . ?
C9 N3 1.450(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.345(18) . ?
C10 N3 1.371(14) . ?
C11 H11 0.9300 . ?
C11 N4 1.388(13) . ?
C12 H12 0.9300 . ?
C12 N3 1.323(13) . ?
C12 N4 1.316(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(13) . ?
C13 N4 1.476(13) . ?
C14 C15 1.381(14) . ?
C14 C20 1.388(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(13) . ?
C16 C15 1.386(13) 3_655 ?
C16 C17 1.517(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N1 1.477(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C14 1.388(12) 3_655 ?
C20 H20 0.9300 . ?
Mo1 Mo2 3.1646(11) . ?
Mo1 O1 1.706(6) . ?
Mo1 O2 1.686(8) . ?
Mo1 O3 1.927(5) . ?
Mo1 O4 1.934(7) . ?
Mo1 O8 2.272(7) . ?
Mo1 O11 2.458(7) . ?
Mo2 O4 1.913(7) . ?
Mo2 O5 1.708(8) . ?
Mo2 O6 1.722(7) . ?
Mo2 O7 1.931(5) . ?
Mo2 O8 2.349(7) . ?
Mo2 O11 2.382(7) . ?
Mo3 O8 1.825(6) 3_755 ?
Mo3 O8 1.825(6) . ?
Mo3 O9 1.704(15) . ?
Mo3 O10 1.731(15) . ?
O3 Mo1 1.927(5) 3_755 ?
O7 Mo2 1.930(5) 3_755 ?
O11 Mo1 2.458(7) 3_755 ?
O11 Mo2 2.382(7) 3_755 ?
O11 H11A 0.9009 . ?
O12 H12A 0.8507 . ?
O12 H12B 0.8418 . ?
O13 H13C 0.9875 . ?
O13 H13D 0.8946 . ?
O14 H14A 0.8494 . ?
O14 H14B 0.8496 . ?
O15 H15A 0.9137 . ?
O15 H15B 0.8431 . ?

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
C2 C1 H1 126.7 . . ?
C2 C1 N1 106.6(14) . . ?
N1 C1 H1 126.7 . . ?
C1 C2 H2 126.6 . . ?
C1 C2 N2 106.9(13) . . ?
N2 C2 H2 126.6 . . ?
N1 C3 H3 126.0 . . ?
N1 C3 N2 108.0(12) . . ?
N2 C3 H3 126.0 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
N2 C4 C5 110.3(14) . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 C4 119.1(8) 3_655 . ?
C6 C5 C6 121.9(15) . 3_655 ?
C5 C6 C18 119.9(12) . . ?
C7 C6 C5 117.2(12) . . ?
C7 C6 C18 122.9(12) . . ?
C6 C7 C8 123.0(12) . . ?
C6 C7 C9 118.6(10) . . ?
C8 C7 C9 118.2(10) . . ?
C7 C8 C7 117.4(15) 3_655 . ?
C7 C8 C19 121.3(7) . . ?
C7 C8 C19 121.3(7) 3_655 . ?
C7 C9 H9A 120.2 . . ?
C7 C9 H9B 86.1 . . ?
H9A C9 H9B 102.5 . . ?
N3 C9 C7 109.8(9) . . ?
N3 C9 H9A 92.0 . . ?
N3 C9 H9B 149.4 . . ?
C11 C10 H10 125.1 . . ?
C11 C10 N3 109.8(10) . . ?
N3 C10 H10 125.1 . . ?
C10 C11 H11 127.6 . . ?
C10 C11 N4 104.8(10) . . ?
N4 C11 H11 127.6 . . ?
N3 C12 H12 124.9 . . ?
N4 C12 H12 124.9 . . ?
N4 C12 N3 110.2(9) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N4 C13 H13A 109.7 . . ?
N4 C13 H13B 109.7 . . ?
N4 C13 C14 109.6(8) . . ?
C15 C14 C13 120.9(10) . . ?
C15 C14 C20 120.5(10) . . ?
C20 C14 C13 118.3(9) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(10) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C15 118.6(14) . 3_655 ?
C15 C16 C17 120.7(7) 3_655 . ?
C15 C16 C17 120.7(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N1 C17 C16 110.9(12) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C14 118.7(13) 3_655 . ?
C14 C20 H20 120.6 . . ?
C14 C20 H20 120.6 3_655 . ?
C1 N1 C17 123.2(12) . . ?
C3 N1 C1 109.9(13) . . ?
C3 N1 C17 126.9(12) . . ?
C2 N2 C4 123.6(13) . . ?
C3 N2 C2 108.6(13) . . ?
C3 N2 C4 127.9(13) . . ?
C10 N3 C9 129.5(10) . . ?
C12 N3 C9 124.0(9) . . ?
C12 N3 C10 106.4(10) . . ?
C11 N4 C13 125.2(9) . . ?
C12 N4 C11 108.8(9) . . ?
C12 N4 C13 125.9(8) . . ?
O1 Mo1 Mo2 114.8(3) . . ?
O1 Mo1 O3 99.3(4) . . ?
O1 Mo1 O4 97.9(3) . . ?
O1 Mo1 O8 160.1(3) . . ?
O1 Mo1 O11 88.0(3) . . ?
O2 Mo1 Mo2 124.3(3) . . ?
O2 Mo1 O1 105.1(4) . . ?
O2 Mo1 O3 102.7(4) . . ?
O2 Mo1 O4 105.7(4) . . ?
O2 Mo1 O8 94.3(3) . . ?
O2 Mo1 O11 166.9(4) . . ?
O3 Mo1 Mo2 107.1(3) . . ?
O3 Mo1 O4 141.4(4) . . ?
O3 Mo1 O8 80.5(3) . . ?
O3 Mo1 O11 73.2(3) . . ?
O4 Mo1 Mo2 34.5(2) . . ?
O4 Mo1 O8 72.0(3) . . ?
O4 Mo1 O11 73.2(3) . . ?
O8 Mo1 Mo2 47.79(18) . . ?
O8 Mo1 O11 72.8(3) . . ?
O11 Mo1 Mo2 48.13(17) . . ?
O4 Mo2 Mo1 34.9(2) . . ?
O4 Mo2 O7 141.5(4) . . ?
O4 Mo2 O8 70.5(3) . . ?
O4 Mo2 O11 75.3(3) . . ?
O5 Mo2 Mo1 118.7(3) . . ?
O5 Mo2 O4 99.4(4) . . ?
O5 Mo2 O6 105.5(4) . . ?
O5 Mo2 O7 101.9(4) . . ?
O5 Mo2 O8 163.2(3) . . ?
O5 Mo2 O11 91.7(4) . . ?
O6 Mo2 Mo1 120.1(3) . . ?
O6 Mo2 O4 103.8(3) . . ?
O6 Mo2 O7 100.9(3) . . ?
O6 Mo2 O8 90.2(3) . . ?
O6 Mo2 O11 162.5(3) . . ?
O7 Mo2 Mo1 106.7(3) . . ?
O7 Mo2 O8 80.4(4) . . ?
O7 Mo2 O11 72.3(3) . . ?
O8 Mo2 Mo1 45.78(16) . . ?
O8 Mo2 O11 72.9(3) . . ?
O11 Mo2 Mo1 50.21(19) . . ?
O8 Mo3 O8 107.2(4) 3_755 . ?
O9 Mo3 O8 111.2(4) . . ?
O9 Mo3 O8 111.2(4) . 3_755 ?
O9 Mo3 O10 108.2(8) . . ?
O10 Mo3 O8 109.5(4) . 3_755 ?
O10 Mo3 O8 109.5(4) . . ?
Mo1 O3 Mo1 121.9(5) . 3_755 ?
Mo2 O4 Mo1 110.7(3) . . ?
Mo2 O7 Mo2 120.5(5) 3_755 . ?
Mo1 O8 Mo2 86.4(2) . . ?
Mo3 O8 Mo1 120.1(3) . . ?
Mo3 O8 Mo2 120.3(4) . . ?
Mo1 O11 Mo1 86.5(3) . 3_755 ?
Mo1 O11 H11A 112.6 . . ?
Mo1 O11 H11A 112.6 3_755 . ?
Mo2 O11 Mo1 81.66(12) 3_755 3_755 ?
Mo2 O11 Mo1 145.0(4) . 3_755 ?
Mo2 O11 Mo1 145.0(4) 3_755 . ?
Mo2 O11 Mo1 81.66(12) . . ?
Mo2 O11 Mo2 89.4(3) . 3_755 ?
Mo2 O11 H11A 102.3 . . ?
Mo2 O11 H11A 102.3 3_755 . ?
H12A O12 H12B 105.5 . . ?
H13C O13 H13D 95.1 . . ?
H14A O14 H14B 110.7 . . ?
H15A O15 H15B 96.6 . . ?

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
O12 H12A O15 0.85 2.29 2.88(3) 126.4 6_654
O12 H12B O10 0.84 2.19 3.03(2) 176.7 .
O13 H13C O9 0.99 2.46 3.16(3) 128.0 2_665
O13 H13D O7 0.89 2.20 2.98(3) 145.3 1_455
O14 H14A N3 0.85 2.58 3.26(3) 137.9 1_655
O14 H14A O13 0.85 2.09 2.62(8) 120.4 1_655
O14 H14B N3 0.85 2.56 3.26(3) 139.9 3_655
O15 H15A O2 0.91 2.99 3.57(2) 122.6 2_665
O15 H15B O5 0.84 2.39 3.13(2) 146.4 5_445

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
C1 C2 N2 C3 0.000(6) . . . . ?
C1 C2 N2 C4 180.000(7) . . . . ?
C2 C1 N1 C3 0.000(6) . . . . ?
C2 C1 N1 C17 180.000(6) . . . . ?
C4 C5 C6 C7 174.1(13) . . . . ?
C4 C5 C6 C18 -5(2) . . . . ?
C5 C4 N2 C2 180.000(6) . . . . ?
C5 C4 N2 C3 0.000(7) . . . . ?
C5 C6 C7 C8 3.9(18) . . . . ?
C5 C6 C7 C9 -171.0(11) . . . . ?
C6 C5 C6 C7 -8(2) 3_655 . . . ?
C6 C5 C6 C18 173.3(10) 3_655 . . . ?
C6 C7 C8 C7 0(2) . . . 3_655 ?
C6 C7 C8 C19 -179.3(13) . . . . ?
C6 C7 C9 N3 104.3(11) . . . . ?
C7 C9 N3 C10 123.5(12) . . . . ?
C7 C9 N3 C12 -54.2(14) . . . . ?
C8 C7 C9 N3 -70.8(13) . . . . ?
C9 C7 C8 C7 174.6(8) . . . 3_655 ?
C9 C7 C8 C19 -4.4(19) . . . . ?
C10 C11 N4 C12 -1.0(14) . . . . ?
C10 C11 N4 C13 175.7(10) . . . . ?
C11 C10 N3 C9 -177.6(11) . . . . ?
C11 C10 N3 C12 0.4(14) . . . . ?
C13 C14 C15 C16 172.7(10) . . . . ?
C13 C14 C20 C14 -175.5(8) . . . 3_655 ?
C14 C13 N4 C11 -124.3(11) . . . . ?
C14 C13 N4 C12 51.9(13) . . . . ?
C14 C15 C16 C15 4(2) . . . 3_655 ?
C14 C15 C16 C17 -173.1(12) . . . . ?
C15 C14 C20 C14 -1(2) . . . 3_655 ?
C15 C16 C17 N1 -88.8(12) 3_655 . . . ?
C15 C16 C17 N1 88.8(12) . . . . ?
C16 C17 N1 C1 180.000(6) . . . . ?
C16 C17 N1 C3 0.000(6) . . . . ?
C18 C6 C7 C8 -177.1(12) . . . . ?
C18 C6 C7 C9 8.0(16) . . . . ?
C20 C14 C15 C16 -1.9(18) . . . . ?
N1 C1 C2 N2 0.000(6) . . . . ?
N1 C3 N2 C2 0.000(6) . . . . ?
N1 C3 N2 C4 180.000(7) . . . . ?
N2 C3 N1 C1 0.000(6) . . . . ?
N2 C3 N1 C17 180.000(6) . . . . ?
N2 C4 C5 C6 90.8(13) . . . 3_655 ?
N2 C4 C5 C6 -90.8(13) . . . . ?
N3 C10 C11 N4 0.3(15) . . . . ?
N3 C12 N4 C11 1.3(13) . . . . ?
N3 C12 N4 C13 -175.4(9) . . . . ?
N4 C12 N3 C9 177.1(9) . . . . ?
N4 C12 N3 C10 -1.1(13) . . . . ?
N4 C13 C14 C15 -103.0(11) . . . . ?
N4 C13 C14 C20 71.8(12) . . . . ?
O8 Mo3 O8 Mo1 53.1(6) 3_755 . . . ?
O8 Mo3 O8 Mo2 -51.7(6) 3_755 . . . ?
O9 Mo3 O8 Mo1 -68.6(7) . . . . ?
O9 Mo3 O8 Mo2 -173.4(6) . . . . ?
O10 Mo3 O8 Mo1 171.8(6) . . . . ?
O10 Mo3 O8 Mo2 67.1(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 13 0 0.0278 0.0712 13.4712 0.1472 0.8962 -0.4273 -0.1193
0 -13 0 0.0010 -0.0665 -13.4723 -0.0218 -0.8973 0.4278 0.1083
-1 -1 -11 0.1351 -0.8332 -1.4254 -11.2942 -0.0236 -0.0497 0.9985
7 0 0 0.0490 7.3650 -0.0540 -0.1151 0.4299 0.9016 -0.0489
0 1 11 0.1525 0.1260 1.4383 11.3663 -0.0178 -0.0371 -0.9992
-7 0 -1 0.0340 -7.3571 -0.0273 -0.5270 -0.4280 -0.8976 0.1052

_olex2_date_sample_data_collection 2018-06-22
_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_nyy2017120603
_database_code_depnum_ccdc_archive 'CCDC 1853424'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2017-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(Br3 Cu), C39 H43 N7, C2 H3 N'
_chemical_formula_sum            'C41 H46 Br4.50 Cu1.50 N8'
_chemical_formula_weight         1105.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H56N2O3Br1Cu1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.9746(2)
_cell_length_b                   35.1240(5)
_cell_length_c                   16.4115(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9208.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9700
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23157
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.062
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   -1.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00  -43.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00  -47.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00  -23.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00   89.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega  -28.00    1.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega  -27.00   26.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
  8 omega   79.00  110.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega    7.00   33.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00   57.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega  102.00  172.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 140

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   90.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   92.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 108

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00  104.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 124

#__ type_ start__ end____ width___ exp.time_
 15 omega  128.00  178.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00   79.00   0.5000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0950705000
_diffrn_orient_matrix_UB_12      0.0061799000
_diffrn_orient_matrix_UB_13      -0.0085482000
_diffrn_orient_matrix_UB_21      0.0105701000
_diffrn_orient_matrix_UB_22      -0.0417486000
_diffrn_orient_matrix_UB_23      -0.0269906000
_diffrn_orient_matrix_UB_31      -0.0123485000
_diffrn_orient_matrix_UB_32      0.0119927000
_diffrn_orient_matrix_UB_33      -0.0894571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7383
_reflns_number_total             8215
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1272
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1068P)²+326.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3477
_refine_ls_wR_factor_ref         0.3506
_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: Br4(0.5) Br5(0.5) Br6(0.5) Cu1(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C13(H13A,H13B), C21(H21A,H21B), C27(H27A,H27B), C11(H11A,H11B),
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1G(H1GA,H1GB), C1J(H1JA,H1JB)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C15(H15), C16(H16), C18(H18), C23(H23), C26(H26), C29(H29),
 C30(H30), C4(H4), C10(H10), C12(H12), C1A(H1AA), C1E(H1E), C1H(H1H)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C1L(H1LA,H1LB,H1LC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.19204(10) 0.26008(5) 0.16770(10) 0.0474(4) Uani 1 1 d . . . . .
Br2 Br 0.39209(11) 0.23919(6) 0.03779(10) 0.0586(5) Uani 1 1 d . . . . .
Br3 Br 0.34327(13) 0.35257(6) 0.09226(12) 0.0652(5) Uani 1 1 d . . . . .
Cu4 Cu 0.31098(16) 0.28782(8) 0.10084(14) 0.0568(7) Uani 1 1 d . . . . .
Br4 Br 0.5536(3) 0.58836(13) 0.6869(2) 0.0675(10) Uani 0.5 1 d . . P . .
Br5 Br 0.7234(2) 0.50218(13) 0.6774(3) 0.0660(11) Uani 0.5 1 d . . P . .
Br6 Br 0.5175(3) 0.50231(14) 0.5166(2) 0.0647(11) Uani 0.5 1 d . . P . .
Cu1 Cu 0.5964(4) 0.52868(17) 0.6261(3) 0.0679(14) Uani 0.5 1 d . . P . .
N1 N 0.5644(7) 0.7011(3) 0.2046(6) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.5246 0.6892 0.2422 0.037 Uiso 1 1 calc R . . . .
N3 N 0.6721(7) 0.6450(3) 0.3264(6) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.4650(7) 0.7675(3) 0.3080(6) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.4345(10) 0.8374(4) 0.3246(8) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.4755 0.8462 0.2890 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3810(11) 0.8622(4) 0.3653(10) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.3844 0.8882 0.3548 0.063 Uiso 1 1 calc R . . . .
N7 N 0.5918(8) 0.6207(3) 0.4215(7) 0.042(3) Uani 1 1 d . . . . .
C8 C 0.6998(8) 0.6681(4) 0.2561(9) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.6979 0.6523 0.2076 0.049 Uiso 1 1 calc R . . . .
H8B H 0.7576 0.6755 0.2647 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4238(8) 0.8002(4) 0.3393(8) 0.033(3) Uani 1 1 d . . . . .
N10 N 0.3713(7) 0.7469(3) 0.3954(6) 0.032(2) Uani 1 1 d . . . . .
N11 N 0.4352(8) 0.6435(3) 0.1134(7) 0.040(3) Uani 1 1 d . . . . .
N12 N 0.3485(8) 0.6135(4) 0.1947(7) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.6476(8) 0.7042(4) 0.2406(9) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.6415 0.7172 0.2924 0.047 Uiso 1 1 calc R . . . .
H13B H 0.6804 0.7207 0.2057 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3395(9) 0.6800(4) 0.4295(8) 0.040(3) Uani 1 1 d . . . . .
C15 C 0.4325(8) 0.7367(3) 0.3431(8) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.4495 0.7118 0.3331 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3571(12) 0.5493(5) 0.1292(10) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.3203 0.5365 0.1636 0.067 Uiso 1 1 calc R . . . .
C18 C 0.7018(10) 0.5772(5) 0.4820(10) 0.050(4) Uani 1 1 d . . . . .
H18 H 0.6681 0.5676 0.5234 0.060 Uiso 1 1 calc R . . . .
C19 C 0.7218(8) 0.6198(4) 0.3673(9) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.3658(8) 0.7864(4) 0.3937(7) 0.030(3) Uani 1 1 d . . . . .
C21 C 0.5701(9) 0.6799(4) 0.1267(8) 0.040(3) Uani 1 1 d . . . . .
H21A H 0.5941 0.6551 0.1382 0.048 Uiso 1 1 calc R . . . .
H21B H 0.6091 0.6933 0.0916 0.048 Uiso 1 1 calc R . . . .
C22 C 0.4096(9) 0.6630(4) 0.4690(8) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.4711(10) 0.5888(4) 0.0222(10) 0.049(4) Uani 1 1 d . . . . .
H23 H 0.5076 0.6019 -0.0120 0.058 Uiso 1 1 calc R . . . .
C24 C 0.2178(10) 0.6782(5) 0.3338(10) 0.051(4) Uani 1 1 d . . . . .
H24A H 0.1865 0.6892 0.3778 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.1847 0.6590 0.3075 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.2320 0.6976 0.2952 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.4020(9) 0.6110(4) 0.3722(9) 0.041(3) Uani 1 1 d . . . . .
C26 C 0.3222(9) 0.8489(5) 0.4219(10) 0.049(4) Uani 1 1 d . . . . .
H26 H 0.2891 0.8663 0.4498 0.059 Uiso 1 1 calc R . . . .
C27 C 0.4897(10) 0.6739(4) 0.0793(8) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.4586 0.6976 0.0784 0.054 Uiso 1 1 calc R . . . .
H27B H 0.5036 0.6674 0.0235 0.054 Uiso 1 1 calc R . . . .
C29 C 0.3121(9) 0.8107(4) 0.4372(9) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.2724 0.8015 0.4738 0.049 Uiso 1 1 calc R . . . .
C30 C 0.8043(9) 0.6086(5) 0.3577(9) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.8385 0.6191 0.3178 0.055 Uiso 1 1 calc R . . . .
C1 C 0.4408(12) 0.5738(5) 0.3368(11) 0.061(5) Uani 1 1 d . . . . .
H1A H 0.4958 0.5791 0.3163 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.4061 0.5645 0.2934 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.4443 0.5549 0.3790 0.091 Uiso 1 1 calc GR . . . .
C2 C 0.2979(9) 0.6602(4) 0.3672(8) 0.038(3) Uani 1 1 d . . . . .
C3 C 0.6717(9) 0.6039(4) 0.4292(9) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.8334(11) 0.5806(5) 0.4107(14) 0.070(5) Uani 1 1 d . . . . .
H4 H 0.8882 0.5720 0.4052 0.084 Uiso 1 1 calc R . . . .
C7 C 0.4407(9) 0.6291(4) 0.4393(8) 0.042(3) Uani 1 1 d . . . . .
C10 C 0.3988(15) 0.5316(5) 0.0650(13) 0.077(6) Uani 1 1 d . . . . .
H10 H 0.3904 0.5057 0.0575 0.092 Uiso 1 1 calc R . . . .
C11 C 0.5202(10) 0.6119(5) 0.4762(8) 0.049(4) Uani 1 1 d . . . . .
H11A H 0.5301 0.6225 0.5298 0.059 Uiso 1 1 calc R . . . .
H11B H 0.5140 0.5845 0.4816 0.059 Uiso 1 1 calc R . . . .
C12 C 0.5959(9) 0.6448(4) 0.3600(8) 0.040(3) Uani 1 1 d . . . . .
H12 H 0.5514 0.6597 0.3423 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4458(12) 0.6817(5) 0.5471(12) 0.065(5) Uani 1 1 d . . . . .
H17A H 0.4390 0.7088 0.5441 0.098 Uiso 1 1 calc GR . . . .
H17B H 0.5042 0.6756 0.5517 0.098 Uiso 1 1 calc GR . . . .
H17C H 0.4166 0.6721 0.5940 0.098 Uiso 1 1 calc GR . . . .
C1A C 0.7823(11) 0.5650(5) 0.4730(12) 0.059(5) Uani 1 1 d . . . . .
H1AA H 0.8036 0.5464 0.5076 0.071 Uiso 1 1 calc R . . . .
C1B C 0.5386(10) 0.7395(4) 0.1832(8) 0.039(3) Uani 1 1 d . . . . .
H1BA H 0.4832 0.7379 0.1592 0.046 Uiso 1 1 calc R . . . .
H1BB H 0.5761 0.7486 0.1410 0.046 Uiso 1 1 calc R . . . .
C1C C 0.2922(9) 0.6067(4) 0.2634(8) 0.042(3) Uani 1 1 d . . . . .
H1CA H 0.2863 0.5796 0.2731 0.050 Uiso 1 1 calc R . . . .
H1CB H 0.2372 0.6172 0.2519 0.050 Uiso 1 1 calc R . . . .
C1D C 0.4330(10) 0.6056(4) 0.0855(8) 0.042(3) Uani 1 1 d . . . . .
C1E C 0.4525(16) 0.5505(5) 0.0111(12) 0.078(6) Uani 1 1 d . . . . .
H1E H 0.4760 0.5373 -0.0324 0.094 Uiso 1 1 calc R . . . .
C1F C 0.3746(10) 0.5864(4) 0.1368(8) 0.044(3) Uani 1 1 d . . . . .
C1G C 0.5356(9) 0.7703(4) 0.2514(8) 0.039(3) Uani 1 1 d . . . . .
H1GA H 0.5871 0.7688 0.2825 0.047 Uiso 1 1 calc R . . . .
H1GB H 0.5339 0.7952 0.2258 0.047 Uiso 1 1 calc R . . . .
C1H C 0.3877(9) 0.6470(4) 0.1766(8) 0.039(3) Uani 1 1 d . . . . .
H1H H 0.3810 0.6694 0.2061 0.047 Uiso 1 1 calc R . . . .
C1I C 0.3302(8) 0.6263(4) 0.3386(8) 0.037(3) Uani 1 1 d . . . . .
C1J C 0.3193(9) 0.7224(4) 0.4489(9) 0.045(3) Uani 1 1 d . . . . .
H1JA H 0.2604 0.7274 0.4394 0.054 Uiso 1 1 calc R . . . .
H1JB H 0.3315 0.7277 0.5056 0.054 Uiso 1 1 calc R . . . .
N N 0.623(2) 0.5844(7) 0.1918(16) 0.128(10) Uani 1 1 d . . . . .
C1K C 0.653(3) 0.5723(8) 0.140(2) 0.127(13) Uani 1 1 d . . . . .
C1L C 0.697(3) 0.5565(7) 0.061(2) 0.139(14) Uani 1 1 d . . . . .
H1LA H 0.6714 0.5327 0.0462 0.209 Uiso 1 1 calc GR . . . .
H1LB H 0.7552 0.5527 0.0716 0.209 Uiso 1 1 calc GR . . . .
H1LC H 0.6899 0.5744 0.0176 0.209 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu4 2.401(3) . ?
Br2 Cu4 2.381(3) . ?
Br3 Cu4 2.336(3) . ?
Br4 Cu1 2.420(7) . ?
Br5 Br5 0.862(7) 2_665 ?
Br5 Cu1 2.386(7) . ?
Br6 Br6 0.797(7) 5_666 ?
Br6 Cu1 2.383(7) . ?
N1 C13 1.458(17) . ?
N1 C21 1.483(16) . ?
N1 C1B 1.453(17) . ?
N3 C8 1.478(17) . ?
N3 C19 1.365(17) . ?
N3 C12 1.336(18) . ?
N4 C9 1.419(16) . ?
N4 C15 1.331(16) . ?
N4 C1G 1.464(17) . ?
C5 C6 1.39(2) . ?
C5 C9 1.341(19) . ?
C6 C26 1.40(2) . ?
N7 C3 1.413(18) . ?
N7 C11 1.486(19) . ?
N7 C12 1.318(18) . ?
C8 C13 1.54(2) . ?
C9 C20 1.374(18) . ?
N10 C15 1.349(16) . ?
N10 C20 1.392(16) . ?
N10 C1J 1.484(17) . ?
N11 C27 1.485(19) . ?
N11 C1D 1.410(18) . ?
N11 C1H 1.291(18) . ?
N12 C1C 1.463(18) . ?
N12 C1F 1.407(17) . ?
N12 C1H 1.366(19) . ?
C14 C22 1.43(2) . ?
C14 C2 1.40(2) . ?
C14 C1J 1.56(2) . ?
C16 C10 1.39(3) . ?
C16 C1F 1.34(2) . ?
C18 C3 1.36(2) . ?
C18 C1A 1.36(2) . ?
C19 C30 1.38(2) . ?
C19 C3 1.41(2) . ?
C20 C29 1.404(17) . ?
C21 C27 1.52(2) . ?
C22 C7 1.38(2) . ?
C22 C17 1.55(2) . ?
C23 C1D 1.34(2) . ?
C23 C1E 1.39(2) . ?
C24 C2 1.53(2) . ?
C25 C1 1.56(2) . ?
C25 C7 1.41(2) . ?
C25 C1I 1.38(2) . ?
C26 C29 1.37(2) . ?
C30 C4 1.39(2) . ?
C2 C1I 1.38(2) . ?
C4 C1A 1.42(3) . ?
C7 C11 1.53(2) . ?
C10 C1E 1.40(3) . ?
C1B C1G 1.556(19) . ?
C1C C1I 1.54(2) . ?
C1D C1F 1.43(2) . ?
N C1K 1.06(4) . ?
C1K C1L 1.57(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Cu4 Br1 109.77(12) . . ?
Br3 Cu4 Br1 126.69(13) . . ?
Br3 Cu4 Br2 123.51(13) . . ?
Br5 Br5 Cu1 155.0(4) 2_665 . ?
Br6 Br6 Cu1 165.0(9) 5_666 . ?
Br5 Cu1 Br4 115.7(3) . . ?
Br6 Cu1 Br4 119.9(3) . . ?
Br6 Cu1 Br5 124.4(3) . . ?
C13 N1 C21 109.3(10) . . ?
C1B N1 C13 106.8(11) . . ?
C1B N1 C21 106.0(10) . . ?
C19 N3 C8 124.4(11) . . ?
C12 N3 C8 126.8(11) . . ?
C12 N3 C19 108.9(11) . . ?
C9 N4 C1G 122.2(11) . . ?
C15 N4 C9 108.6(10) . . ?
C15 N4 C1G 129.0(11) . . ?
C9 C5 C6 116.5(14) . . ?
C5 C6 C26 121.4(14) . . ?
C3 N7 C11 123.7(12) . . ?
C12 N7 C3 106.9(12) . . ?
C12 N7 C11 129.4(12) . . ?
N3 C8 C13 114.7(11) . . ?
C5 C9 N4 131.7(13) . . ?
C5 C9 C20 123.1(13) . . ?
C20 C9 N4 105.3(11) . . ?
C15 N10 C20 107.3(10) . . ?
C15 N10 C1J 128.9(11) . . ?
C20 N10 C1J 123.8(11) . . ?
C1D N11 C27 124.8(12) . . ?
C1H N11 C27 125.4(12) . . ?
C1H N11 C1D 109.6(12) . . ?
C1F N12 C1C 126.4(13) . . ?
C1H N12 C1C 126.1(12) . . ?
C1H N12 C1F 107.5(12) . . ?
N1 C13 C8 120.0(11) . . ?
C22 C14 C1J 118.0(12) . . ?
C2 C14 C22 119.8(13) . . ?
C2 C14 C1J 121.6(13) . . ?
N4 C15 N10 110.1(11) . . ?
C1F C16 C10 113.9(17) . . ?
C3 C18 C1A 118.6(17) . . ?
N3 C19 C30 133.1(14) . . ?
N3 C19 C3 106.3(12) . . ?
C30 C19 C3 120.6(14) . . ?
C9 C20 N10 108.7(11) . . ?
C9 C20 C29 122.0(12) . . ?
N10 C20 C29 129.3(12) . . ?
N1 C21 C27 117.4(12) . . ?
C14 C22 C17 119.5(13) . . ?
C7 C22 C14 118.9(13) . . ?
C7 C22 C17 121.5(14) . . ?
C1D C23 C1E 115.5(16) . . ?
C7 C25 C1 119.6(14) . . ?
C1I C25 C1 120.5(14) . . ?
C1I C25 C7 120.0(13) . . ?
C29 C26 C6 121.8(14) . . ?
N11 C27 C21 113.9(12) . . ?
C26 C29 C20 115.2(13) . . ?
C19 C30 C4 116.6(15) . . ?
C14 C2 C24 117.0(13) . . ?
C1I C2 C14 119.8(13) . . ?
C1I C2 C24 123.2(13) . . ?
C18 C3 N7 131.4(14) . . ?
C18 C3 C19 122.1(14) . . ?
C19 C3 N7 106.4(12) . . ?
C30 C4 C1A 122.1(15) . . ?
C22 C7 C25 120.4(14) . . ?
C22 C7 C11 120.0(13) . . ?
C25 C7 C11 119.5(14) . . ?
C16 C10 C1E 124.1(17) . . ?
N7 C11 C7 108.5(11) . . ?
N7 C12 N3 111.4(12) . . ?
C18 C1A C4 119.9(15) . . ?
N1 C1B C1G 118.7(11) . . ?
N12 C1C C1I 107.7(11) . . ?
N11 C1D C1F 105.7(12) . . ?
C23 C1D N11 131.1(15) . . ?
C23 C1D C1F 123.2(14) . . ?
C23 C1E C10 120.5(16) . . ?
N12 C1F C1D 105.9(13) . . ?
C16 C1F N12 131.2(16) . . ?
C16 C1F C1D 122.8(14) . . ?
N4 C1G C1B 115.7(11) . . ?
N11 C1H N12 111.2(12) . . ?
C25 C1I C2 120.6(13) . . ?
C25 C1I C1C 118.4(13) . . ?
C2 C1I C1C 120.7(13) . . ?
N10 C1J C14 108.6(10) . . ?
N C1K C1L 177(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
