# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
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data_rlacy10_abs
_database_code_depnum_ccdc_archive 'CCDC 1833291'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2017-08-22
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H39 Fe2 N14 O21, 3(C4 H12 N), 2(C4 H10 O)'
_chemical_formula_sum            'C70 H95 Fe2 N17 O23'
_chemical_formula_weight         1654.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H97Fe2N17O23
_chemical_oxdiff_usercomment     'Crystallized from DMA/ether.'
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'
Fe Fe 0.3463 0.8444 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.2471(3)
_cell_length_b                   18.3327(5)
_cell_length_c                   17.6262(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.002(2)
_cell_angle_gamma                90
_cell_volume                     3942.41(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14304
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7860
_cell_measurement_theta_min      1.9870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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            'clear brown'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 -24 0.0749
-9 21 -3 0.0645
-9 9 21 0.0559
1 15 -20 0.0807
11 17 -12 0.0816
16 9 4 0.0958
-6 -17 17 0.0589
11 -3 -20 0.0619
14 -12 -9 0.0622
12 -17 6 0.0905
2 -9 -23 0.0798
4 -25 -3 0.0787
4 -23 9 0.0671
-10 -12 -16 0.0994
-4 -22 12 0.0609
-17 -2 -1 0.0924

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.134
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
5.1636 -0.1009 -24.2739 -0.1483 -0.6181 0.7720
-9.3558 21.3338 -2.7291 0.1819 0.7595 0.6246
-8.6647 9.2990 20.5699 0.2114 0.8816 -0.4220
0.7366 15.1153 -20.1377 -0.1695 0.0040 0.9855
10.8343 16.9014 -11.8139 -0.7773 0.0198 0.6288
15.5976 9.3590 3.7205 -0.9941 0.0257 -0.1055
-6.2584 -17.1196 17.0086 0.5105 -0.0129 -0.8598
11.0000 -3.0000 -20.0000 -0.4361 -0.7347 0.5047
14.0000 -12.0001 -9.0000 -0.5131 -0.8295 -0.0851
12.0000 -17.0001 6.0001 -0.4065 -0.6198 -0.6772
2.0000 -9.0000 -23.0000 0.1512 -0.7849 0.5827
4.0000 -25.0001 -2.9999 0.1894 -0.8746 -0.4454
4.0000 -23.0001 9.0001 0.0967 -0.5653 -0.8151
-10.0000 -11.9999 -16.0000 0.8002 -0.4760 0.4117
-4.0000 -22.0000 12.0001 0.4916 -0.3069 -0.8115
-17.0000 -1.9999 -1.0000 0.9408 0.2749 0.1763

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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    -28.00  57.00   0.50   10.50    --   -6.42  79.00  -0.00  170
  2  ω    -69.00  15.00   0.50   10.50    --   -6.42 -79.00-124.00  168
  3  ω     -4.00  26.00   0.50   10.50    --   -6.42 -99.00 -90.00   60
  4  ω    -23.00  15.00   0.50   10.50    --   -6.42 -99.00  60.00   76
  5  ω    -24.00  18.00   0.50   10.50    --   -6.42 -99.00 120.00   84
  6  ω    -17.00   8.00   0.50   10.50    --   -6.42 -99.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0532209000
_diffrn_orient_matrix_UB_12      -0.0154735000
_diffrn_orient_matrix_UB_13      -0.0051458000
_diffrn_orient_matrix_UB_21      -0.0208263000
_diffrn_orient_matrix_UB_22      0.0291410000
_diffrn_orient_matrix_UB_23      0.0209113000
_diffrn_orient_matrix_UB_31      -0.0107356000
_diffrn_orient_matrix_UB_32      0.0201987000
_diffrn_orient_matrix_UB_33      -0.0341711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6595
_reflns_number_total             8075
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.028
_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)+(0.0987P)²+3.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1660
_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
 N1A-C1 \\sim N1B-C1 \\sim N5B-C14 \\sim N5A-C14
 with sigma of 0.02
 O1A-N1A \\sim O1B-N1B \\sim O2A-N1A \\sim O2B-N1B \\sim O5B-N5B \\sim O5A-N5A
\\sim O6A-N5A \\sim O6B-N5B
 with sigma of 0.02
 N9-C32A \\sim N9-C32B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1A \\sim O2A \\sim N1A \\sim O1B \\sim O2B \\sim N1B \\sim O5B \\sim O6B \\sim
N5B \\sim O5A \\sim N5A \\sim O6A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O12 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1A, O2A, N1A, O1B, O2B, N1B, O5B, O6B, N5B, O5A, N5A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1B)=Sof(O2B)=Sof(N1B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(N1A)=FVAR(1)
 Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(2)
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(2)
 Sof(O5B)=Sof(O6B)=Sof(N5B)=1-FVAR(3)
 Sof(O5A)=Sof(N5A)=Sof(O6A)=FVAR(3)
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C34(H34A,H34B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C24(H24)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C31(H31A,
 H31B,H31C), C32B(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.38112(3) 0.20666(2) 0.74397(2) 0.02056(13) Uani 1 1 d . . . . .
O3 O 0.61010(18) 0.15454(11) 0.92805(12) 0.0406(5) Uani 1 1 d . . . . .
O4 O 0.63608(18) 0.30378(12) 0.63818(14) 0.0438(5) Uani 1 1 d . . . . .
O5B O 0.346(4) 0.575(3) 0.511(3) 0.113(13) Uani 0.23(5) 1 d D U . A 2
O6B O 0.269(3) 0.597(2) 0.615(3) 0.075(8) Uani 0.23(5) 1 d D U . A 2
O7 O 0.35282(15) 0.16481(10) 0.63488(10) 0.0265(4) Uani 1 1 d . . . . .
O8 O -0.0414(2) 0.10845(18) 0.34450(16) 0.0670(8) Uani 1 1 d . . . . .
O9 O 0.0647(2) 0.07465(13) 0.26156(13) 0.0518(6) Uani 1 1 d . . . . .
O10 O 0.250000 0.24960(12) 0.750000 0.0206(5) Uani 1 2 d S T P . .
O11 O 0.33600(15) 0.10132(9) 0.77705(10) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.47674(18) 0.21391(12) 0.84959(13) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.53487(18) 0.14298(12) 0.72884(13) 0.0282(5) Uani 1 1 d . . . . .
N4 N 0.47208(19) 0.28799(12) 0.69253(14) 0.0293(5) Uani 1 1 d . . . . .
N5B N 0.326(3) 0.560(2) 0.576(3) 0.071(9) Uani 0.23(5) 1 d D U . A 2
N6 N 0.4061(2) 0.07862(14) 0.54874(14) 0.0345(5) Uani 1 1 d . . . . .
N7 N 0.0490(2) 0.08973(15) 0.32759(16) 0.0427(6) Uani 1 1 d . . . . .
C1 C 0.4375(3) 0.38561(16) 0.99950(17) 0.0417(8) Uani 1 1 d D . . . .
C2 C 0.5431(3) 0.36471(16) 0.98627(18) 0.0416(8) Uani 1 1 d . . . . .
H2 H 0.604867 0.389286 1.010646 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5567(3) 0.30763(15) 0.93710(17) 0.0352(7) Uani 1 1 d . . . . .
H3 H 0.628435 0.293247 0.926798 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4654(2) 0.27050(14) 0.90208(15) 0.0277(6) Uani 1 1 d . . . . .
C5 C 0.3605(3) 0.29379(15) 0.91637(16) 0.0333(6) Uani 1 1 d . . . . .
H5 H 0.297957 0.269566 0.892666 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3472(3) 0.35164(17) 0.96460(18) 0.0406(7) Uani 1 1 d . . . . .
H6 H 0.275736 0.367821 0.973559 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5537(2) 0.16314(15) 0.86693(16) 0.0305(6) Uani 1 1 d . . . . .
C8 C 0.5685(2) 0.10948(15) 0.80294(17) 0.0343(6) Uani 1 1 d . . . . .
H8A H 0.646342 0.094518 0.804516 0.041 Uiso 1 1 calc R . . . .
H8B H 0.523840 0.065349 0.809822 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6163(2) 0.19772(16) 0.70936(18) 0.0339(6) Uani 1 1 d . . . . .
H9A H 0.664358 0.174926 0.673722 0.041 Uiso 1 1 calc R . . . .
H9B H 0.662781 0.210075 0.756394 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5715(2) 0.26816(16) 0.67388(17) 0.0326(6) Uani 1 1 d . . . . .
C11 C 0.4336(2) 0.35644(16) 0.66676(19) 0.0353(6) Uani 1 1 d . . . . .
C12 C 0.3889(3) 0.40362(19) 0.7175(3) 0.0528(10) Uani 1 1 d . . . . .
H12 H 0.380325 0.387902 0.768039 0.063 Uiso 1 1 calc R . . . .
C13 C 0.3568(3) 0.4735(2) 0.6950(3) 0.0695(14) Uani 1 1 d . . . . .
H13 H 0.327991 0.506169 0.730078 0.083 Uiso 1 1 calc R . . . .
C14 C 0.3673(3) 0.4948(2) 0.6210(3) 0.0616(12) Uani 1 1 d D . . . .
C15 C 0.4090(3) 0.4494(2) 0.5693(3) 0.0578(10) Uani 1 1 d . . . . .
H15 H 0.414534 0.465043 0.518375 0.069 Uiso 1 1 calc R . . . .
C16 C 0.4430(3) 0.3800(2) 0.5921(2) 0.0489(8) Uani 1 1 d . . . . .
H16 H 0.472934 0.348176 0.556788 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5099(2) 0.08908(16) 0.66802(17) 0.0328(6) Uani 1 1 d . . . . .
H17A H 0.491722 0.041761 0.690862 0.039 Uiso 1 1 calc R . . . .
H17B H 0.575402 0.081856 0.639659 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4142(2) 0.11397(15) 0.61316(16) 0.0298(6) Uani 1 1 d . . . . .
C19 C 0.3140(2) 0.08455(15) 0.49782(16) 0.0328(6) Uani 1 1 d . . . . .
C20 C 0.2081(3) 0.10406(17) 0.51635(17) 0.0361(7) Uani 1 1 d . . . . .
H20 H 0.196682 0.117149 0.567212 0.043 Uiso 1 1 calc R . . . .
C21 C 0.1208(3) 0.10429(18) 0.46101(18) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.049368 0.116909 0.473739 0.049 Uiso 1 1 calc R . . . .
C22 C 0.1386(3) 0.08580(16) 0.38632(17) 0.0357(7) Uani 1 1 d . . . . .
C23 C 0.2409(3) 0.06497(17) 0.36728(17) 0.0387(7) Uani 1 1 d . . . . .
H23 H 0.251864 0.051615 0.316414 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3266(3) 0.06381(16) 0.42270(17) 0.0367(6) Uani 1 1 d . . . . .
H24 H 0.396720 0.048461 0.409738 0.044 Uiso 1 1 calc R . . . .
C25 C 0.250000 0.0701(2) 0.750000 0.0273(8) Uani 1 2 d S T P . .
C26 C 0.250000 -0.0125(2) 0.750000 0.0575(14) Uani 1 2 d S T P . .
H26A H 0.295307 -0.030282 0.710741 0.086 Uiso 0.5 1 calc GR . . B -1
H26B H 0.174793 -0.030282 0.739287 0.086 Uiso 0.5 1 calc GR . . B -1
H26C H 0.279900 -0.030282 0.799972 0.086 Uiso 0.5 1 calc GR . . B -1
O1A O 0.3227(6) 0.4721(4) 1.0509(5) 0.0506(19) Uani 0.75(3) 1 d D U . C 1
O2A O 0.4961(8) 0.4745(4) 1.0873(4) 0.0451(17) Uani 0.75(3) 1 d D U . C 1
N1A N 0.4153(7) 0.4482(3) 1.0488(4) 0.0407(17) Uani 0.75(3) 1 d D U . C 1
O1B O 0.355(3) 0.4527(19) 1.080(2) 0.087(8) Uani 0.25(3) 1 d D U . C 2
O2B O 0.537(3) 0.4641(14) 1.0892(16) 0.066(6) Uani 0.25(3) 1 d D U . C 2
N1B N 0.449(3) 0.4396(15) 1.0627(14) 0.058(5) Uani 0.25(3) 1 d D U . C 2
N8 N 0.3328(2) 0.82547(15) 0.56762(15) 0.0433(6) Uani 1 1 d . . . . .
C27 C 0.3196(4) 0.9034(2) 0.5429(3) 0.0646(12) Uani 1 1 d . . . . .
H27A H 0.387228 0.920271 0.522601 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.304344 0.933646 0.586562 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.258595 0.907315 0.503226 0.097 Uiso 1 1 calc GR . . . .
C28 C 0.3586(3) 0.7819(2) 0.5006(2) 0.0493(8) Uani 1 1 d . . . . .
H28A H 0.298440 0.786237 0.460378 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.367921 0.730571 0.515364 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.426472 0.800015 0.481708 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.4212(4) 0.8196(3) 0.6302(3) 0.0680(12) Uani 1 1 d . . . . .
H29A H 0.489461 0.839020 0.613151 0.102 Uiso 1 1 calc GR . . . .
H29B H 0.431544 0.768290 0.644634 0.102 Uiso 1 1 calc GR . . . .
H29C H 0.400963 0.847620 0.674205 0.102 Uiso 1 1 calc GR . . . .
C30 C 0.2294(3) 0.7974(2) 0.5945(2) 0.0498(9) Uani 1 1 d . . . . .
H30A H 0.209386 0.826868 0.637499 0.075 Uiso 1 1 calc GR . . . .
H30B H 0.239606 0.746500 0.610719 0.075 Uiso 1 1 calc GR . . . .
H30C H 0.170874 0.800099 0.552962 0.075 Uiso 1 1 calc GR . . . .
O12 O 0.1391(4) 0.3211(2) 0.3319(2) 0.0961(11) Uani 1 1 d . U . . .
C33 C 0.3304(7) 0.3136(4) 0.3761(4) 0.116(2) Uani 1 1 d . U . . .
H33A H 0.315730 0.362782 0.394520 0.174 Uiso 1 1 calc GR . . . .
H33B H 0.363099 0.316954 0.327415 0.174 Uiso 1 1 calc GR . . . .
H33C H 0.381091 0.288473 0.413421 0.174 Uiso 1 1 calc GR . . . .
C34 C 0.2271(7) 0.2726(3) 0.3654(4) 0.112(2) Uani 1 1 d . U . . .
H34A H 0.207472 0.253680 0.415057 0.135 Uiso 1 1 calc R . . . .
H34B H 0.235882 0.230524 0.331232 0.135 Uiso 1 1 calc R . . . .
C35 C 0.0401(7) 0.2841(4) 0.3196(4) 0.116(2) Uani 1 1 d . U . . .
H35A H 0.017572 0.265293 0.368557 0.140 Uiso 1 1 calc R . . . .
H35B H 0.048266 0.242190 0.285181 0.140 Uiso 1 1 calc R . . . .
C36 C -0.0421(7) 0.3340(4) 0.2859(4) 0.118(2) Uani 1 1 d . U . . .
H36A H -0.018133 0.353548 0.238286 0.178 Uiso 1 1 calc GR . . . .
H36B H -0.052082 0.374169 0.321266 0.178 Uiso 1 1 calc GR . . . .
H36C H -0.111644 0.307995 0.275155 0.178 Uiso 1 1 calc GR . . . .
N9 N 0.250000 0.5409(2) 0.250000 0.0499(11) Uani 1 2 d DS T P . .
C31 C 0.1806(3) 0.58593(18) 0.2961(2) 0.0416(7) Uani 1 1 d . . . . .
H31A H 0.226855 0.620084 0.327246 0.062 Uiso 1 1 calc GR . . . .
H31B H 0.141291 0.554285 0.329288 0.062 Uiso 1 1 calc GR . . . .
H31C H 0.127682 0.613306 0.262234 0.062 Uiso 1 1 calc GR . . . .
C32B C 0.3037(10) 0.4761(6) 0.2786(6) 0.049(3) Uani 0.402(17) 1 d D . . D -2
H32A H 0.368405 0.489340 0.312510 0.074 Uiso 0.402(17) 1 calc GR . . D -2
H32B H 0.326370 0.447100 0.236027 0.074 Uiso 0.402(17) 1 calc GR . . D -2
H32C H 0.253269 0.447541 0.306983 0.074 Uiso 0.402(17) 1 calc GR . . D -2
C32A C 0.3347(5) 0.5103(5) 0.3178(6) 0.059(3) Uani 0.598(17) 1 d D . . D -1
H32D H 0.372460 0.551346 0.344347 0.089 Uiso 0.598(17) 1 calc GR . . D -1
H32E H 0.388725 0.478598 0.296427 0.089 Uiso 0.598(17) 1 calc GR . . D -1
H32F H 0.294542 0.482455 0.353787 0.089 Uiso 0.598(17) 1 calc GR . . D -1
O5A O 0.3620(10) 0.5945(6) 0.5416(11) 0.100(3) Uani 0.77(5) 1 d D U . A 1
N5A N 0.3360(9) 0.5715(5) 0.6025(11) 0.067(3) Uani 0.77(5) 1 d D U . A 1
O6A O 0.2870(11) 0.6076(6) 0.6462(13) 0.089(3) Uani 0.77(5) 1 d D U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe O7 2.0711(18) . ?
Fe O10 1.7999(11) . ?
Fe O11 2.1050(18) . ?
Fe N2 2.115(2) . ?
Fe N3 2.251(2) . ?
Fe N4 2.112(2) . ?
O3 C7 1.238(3) . ?
O4 C10 1.239(4) . ?
O5B N5B 1.225(14) . ?
O6B N5B 1.232(14) . ?
O7 C18 1.277(3) . ?
O8 N7 1.221(4) . ?
O9 N7 1.227(4) . ?
O11 C25 1.255(2) . ?
N2 C4 1.405(3) . ?
N2 C7 1.341(3) . ?
N3 C8 1.469(4) . ?
N3 C9 1.476(4) . ?
N3 C17 1.470(3) . ?
N4 C10 1.339(4) . ?
N4 C11 1.402(4) . ?
N5B C14 1.493(15) . ?
N6 C18 1.304(4) . ?
N6 C19 1.383(4) . ?
N7 C22 1.443(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.368(5) . ?
C1 N1A 1.479(6) . ?
C1 N1B 1.488(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(4) . ?
C4 C5 1.398(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.519(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(4) . ?
C11 C12 1.391(5) . ?
C11 C16 1.399(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(7) . ?
C14 C15 1.367(6) . ?
C14 N5A 1.486(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(4) . ?
C19 C20 1.411(4) . ?
C19 C24 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(4) . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.514(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1A N1A 1.219(7) . ?
O2A N1A 1.247(6) . ?
O1B N1B 1.241(14) . ?
O2B N1B 1.226(14) . ?
N8 C27 1.499(4) . ?
N8 C28 1.483(5) . ?
N8 C29 1.480(4) . ?
N8 C30 1.483(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O12 C34 1.481(8) . ?
O12 C35 1.389(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.469(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.449(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N9 C31 1.478(4) 2 ?
N9 C31 1.478(4) . ?
N9 C32B 1.427(8) . ?
N9 C32A 1.613(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
O5A N5A 1.222(8) . ?
N5A O6A 1.213(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Fe O11 83.72(7) . . ?
O7 Fe N2 151.08(8) . . ?
O7 Fe N3 76.82(8) . . ?
O7 Fe N4 85.11(9) . . ?
O10 Fe O7 97.98(6) . . ?
O10 Fe O11 97.34(8) . . ?
O10 Fe N2 110.41(7) . . ?
O10 Fe N3 173.55(8) . . ?
O10 Fe N4 102.90(9) . . ?
O11 Fe N2 87.27(8) . . ?
O11 Fe N3 78.44(8) . . ?
O11 Fe N4 158.04(8) . . ?
N2 Fe N3 74.47(8) . . ?
N4 Fe N2 93.51(9) . . ?
N4 Fe N3 80.64(9) . . ?
C18 O7 Fe 119.58(17) . . ?
Fe O10 Fe 128.13(13) 2_556 . ?
C25 O11 Fe 122.99(18) . . ?
C4 N2 Fe 123.17(17) . . ?
C7 N2 Fe 118.77(17) . . ?
C7 N2 C4 118.0(2) . . ?
C8 N3 Fe 106.50(17) . . ?
C8 N3 C9 110.4(2) . . ?
C8 N3 C17 113.0(2) . . ?
C9 N3 Fe 105.31(16) . . ?
C17 N3 Fe 108.19(16) . . ?
C17 N3 C9 112.9(2) . . ?
C10 N4 Fe 116.02(19) . . ?
C10 N4 C11 116.8(2) . . ?
C11 N4 Fe 126.58(18) . . ?
O5B N5B O6B 124(2) . . ?
O5B N5B C14 126(2) . . ?
O6B N5B C14 109(2) . . ?
C18 N6 C19 121.5(2) . . ?
O8 N7 O9 121.0(3) . . ?
O8 N7 C22 119.2(3) . . ?
O9 N7 C22 119.8(3) . . ?
C2 C1 N1A 122.3(4) . . ?
C2 C1 N1B 106.2(13) . . ?
C6 C1 C2 121.8(3) . . ?
C6 C1 N1A 115.8(5) . . ?
C6 C1 N1B 131.4(13) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 N2 121.8(3) . . ?
C5 C4 N2 119.3(2) . . ?
C5 C4 C3 118.8(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O3 C7 N2 127.9(3) . . ?
O3 C7 C8 118.0(2) . . ?
N2 C7 C8 114.0(2) . . ?
N3 C8 C7 110.3(2) . . ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 H9A 108.2 . . ?
N3 C9 H9B 108.2 . . ?
N3 C9 C10 116.6(2) . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
O4 C10 N4 128.0(3) . . ?
O4 C10 C9 115.7(3) . . ?
N4 C10 C9 115.7(2) . . ?
C12 C11 N4 119.2(3) . . ?
C12 C11 C16 118.9(3) . . ?
C16 C11 N4 121.9(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 N5B 132.2(16) . . ?
C13 C14 N5A 115.6(8) . . ?
C15 C14 N5B 105.2(17) . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 N5A 122.3(8) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
N3 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
N3 C17 C18 111.2(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
O7 C18 N6 128.5(3) . . ?
O7 C18 C17 118.0(2) . . ?
N6 C18 C17 113.6(2) . . ?
N6 C19 C20 125.7(3) . . ?
N6 C19 C24 116.2(3) . . ?
C24 C19 C20 117.9(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 N7 119.6(3) . . ?
C23 C22 N7 119.3(3) . . ?
C23 C22 C21 121.1(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(3) . . ?
C23 C24 H24 119.0 . . ?
O11 C25 O11 125.8(3) 2_556 . ?
O11 C25 C26 117.09(17) . . ?
O11 C25 C26 117.09(17) 2_556 . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1A N1A C1 121.0(5) . . ?
O1A N1A O2A 122.7(5) . . ?
O2A N1A C1 116.3(5) . . ?
O1B N1B C1 106.4(16) . . ?
O2B N1B C1 123.7(18) . . ?
O2B N1B O1B 130.0(18) . . ?
C28 N8 C27 107.9(3) . . ?
C29 N8 C27 109.9(3) . . ?
C29 N8 C28 111.2(3) . . ?
C29 N8 C30 109.0(3) . . ?
C30 N8 C27 110.5(3) . . ?
C30 N8 C28 108.3(3) . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 O12 C34 111.3(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O12 C34 H34A 109.8 . . ?
O12 C34 H34B 109.8 . . ?
C33 C34 O12 109.4(4) . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
O12 C35 H35A 109.9 . . ?
O12 C35 H35B 109.9 . . ?
O12 C35 C36 108.7(6) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 N9 C31 112.0(3) 2 . ?
C31 N9 C32A 103.7(3) 2 . ?
C31 N9 C32A 98.7(4) . . ?
C32B N9 C31 122.7(4) . . ?
C32B N9 C31 112.9(5) . 2 ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32B H32A 109.5 . . ?
N9 C32B H32B 109.5 . . ?
N9 C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
N9 C32A H32D 109.5 . . ?
N9 C32A H32E 109.5 . . ?
N9 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O5A N5A C14 116.0(9) . . ?
O6A N5A C14 120.6(9) . . ?
O6A N5A O5A 123.4(7) . . ?

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
Fe O7 C18 N6 176.4(2) . . . . ?
Fe O7 C18 C17 -3.1(3) . . . . ?
Fe O11 C25 O11 -26.29(9) . . . 2_556 ?
Fe O11 C25 C26 153.70(9) . . . . ?
Fe N2 C4 C3 -133.2(2) . . . . ?
Fe N2 C4 C5 42.7(3) . . . . ?
Fe N2 C7 O3 -172.8(2) . . . . ?
Fe N2 C7 C8 5.2(3) . . . . ?
Fe N3 C8 C7 -41.1(3) . . . . ?
Fe N3 C9 C10 -24.2(3) . . . . ?
Fe N3 C17 C18 25.7(3) . . . . ?
Fe N4 C10 O4 173.8(3) . . . . ?
Fe N4 C10 C9 -14.7(3) . . . . ?
Fe N4 C11 C12 57.2(4) . . . . ?
Fe N4 C11 C16 -125.5(3) . . . . ?
O3 C7 C8 N3 -155.9(3) . . . . ?
O5B N5B C14 C13 175(4) . . . . ?
O5B N5B C14 C15 -14(4) . . . . ?
O6B N5B C14 C13 -3(5) . . . . ?
O6B N5B C14 C15 168(3) . . . . ?
O7 Fe O10 Fe 69.65(5) . . . 2_556 ?
O8 N7 C22 C21 -0.8(5) . . . . ?
O8 N7 C22 C23 -179.7(3) . . . . ?
O9 N7 C22 C21 178.8(3) . . . . ?
O9 N7 C22 C23 -0.1(4) . . . . ?
O11 Fe O10 Fe -15.00(5) . . . 2_556 ?
N2 Fe O10 Fe -104.81(7) . . . 2_556 ?
N2 C4 C5 C6 -176.7(3) . . . . ?
N2 C7 C8 N3 25.8(3) . . . . ?
N3 C9 C10 O4 -159.9(3) . . . . ?
N3 C9 C10 N4 27.6(4) . . . . ?
N3 C17 C18 O7 -16.9(4) . . . . ?
N3 C17 C18 N6 163.6(3) . . . . ?
N4 Fe O10 Fe 156.43(7) . . . 2_556 ?
N4 C11 C12 C13 175.8(3) . . . . ?
N4 C11 C16 C15 -176.9(3) . . . . ?
N5B C14 C15 C16 -173(2) . . . . ?
N6 C19 C20 C21 -176.4(3) . . . . ?
N6 C19 C24 C23 178.0(3) . . . . ?
N7 C22 C23 C24 177.7(3) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C2 C1 N1A O1A 169.3(5) . . . . ?
C2 C1 N1A O2A -10.7(8) . . . . ?
C2 C1 N1B O1B -173(2) . . . . ?
C2 C1 N1B O2B 7(3) . . . . ?
C2 C3 C4 N2 177.6(3) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 N2 C7 O3 8.7(5) . . . . ?
C4 N2 C7 C8 -173.3(2) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C6 C1 N1A O1A -7.6(8) . . . . ?
C6 C1 N1A O2A 172.4(5) . . . . ?
C6 C1 N1B O1B -2(3) . . . . ?
C6 C1 N1B O2B 178.2(19) . . . . ?
C7 N2 C4 C3 45.2(4) . . . . ?
C7 N2 C4 C5 -138.9(3) . . . . ?
C8 N3 C9 C10 -138.7(3) . . . . ?
C8 N3 C17 C18 143.4(2) . . . . ?
C9 N3 C8 C7 72.7(3) . . . . ?
C9 N3 C17 C18 -90.5(3) . . . . ?
C10 N4 C11 C12 -132.3(3) . . . . ?
C10 N4 C11 C16 45.0(4) . . . . ?
C11 N4 C10 O4 2.3(5) . . . . ?
C11 N4 C10 C9 173.7(3) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
C12 C13 C14 N5B 169(3) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C12 C13 C14 N5A -177.2(7) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C14 N5A O5A 168.2(8) . . . . ?
C13 C14 N5A O6A -12.3(12) . . . . ?
C14 C15 C16 C11 0.8(6) . . . . ?
C15 C14 N5A O5A -8.7(13) . . . . ?
C15 C14 N5A O6A 170.9(9) . . . . ?
C16 C11 C12 C13 -1.6(5) . . . . ?
C17 N3 C8 C7 -159.8(2) . . . . ?
C17 N3 C9 C10 93.7(3) . . . . ?
C18 N6 C19 C20 -24.4(5) . . . . ?
C18 N6 C19 C24 160.8(3) . . . . ?
C19 N6 C18 O7 -11.1(5) . . . . ?
C19 N6 C18 C17 168.4(3) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C19 C24 C23 2.7(5) . . . . ?
C20 C21 C22 N7 -176.7(3) . . . . ?
C20 C21 C22 C23 2.2(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C24 C19 C20 C21 -1.6(4) . . . . ?
N1A C1 C2 C3 -177.4(5) . . . . ?
N1A C1 C6 C5 178.6(4) . . . . ?
N1B C1 C2 C3 171.6(13) . . . . ?
N1B C1 C6 C5 -168.3(18) . . . . ?
C34 O12 C35 C36 -179.2(5) . . . . ?
C35 O12 C34 C33 179.0(5) . . . . ?
N5A C14 C15 C16 175.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_rlacy9_abs
_database_code_depnum_ccdc_archive 'CCDC 1833292'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2017-08-17
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Fe N4 O5, 2(C4 H12 N), C2 H3 N'
_chemical_formula_sum            'C36 H51 Fe N7 O5'
_chemical_formula_weight         717.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H51FeN2O5
_chemical_oxdiff_usercomment     'Crystallized from MeCN/ether.'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0981(3)
_cell_length_b                   17.4420(4)
_cell_length_c                   19.3054(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3737.01(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14870
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.0200
_cell_measurement_theta_min      2.1090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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            'clear yellow'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -10 25 0.1128
-11 -16 8 0.0960
-6 2 -25 0.1325
3 12 -23 0.1276
7 -11 22 0.1463
4 -23 -5 0.0982
1 -19 -17 0.1079
-6 9 -23 0.1330
-7 20 -12 0.1238
10 -17 -9 0.1028
7 -14 -19 0.1073
0 -5 -27 0.1226
15 -3 -8 0.0910
14 -3 -13 0.0885
5 0 -26 0.1158
12 -3 17 0.1525
1 -1 27 0.1215
14 7 9 0.1217
12 10 -13 0.1259
10 15 14 0.1110
7 21 -8 0.1324
4 19 15 0.0884
1 25 2 0.1065
-4 18 -18 0.1233
0 13 23 0.0937
-4 18 17 0.0924
-9 18 -11 0.1250
-13 7 13 0.1302
-14 8 -7 0.1419

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.202
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
-0.7899 -10.0429 24.8158 -0.0916 0.4920 0.8658
-10.6193 -16.3504 8.4837 -0.1816 0.9776 0.1067
-5.8998 1.8125 -25.1421 -0.0045 0.0255 -0.9997
3.0016 12.1683 -23.0756 0.1181 -0.6348 -0.7636
6.6577 -10.8327 21.5288 -0.3651 0.0872 0.9269
3.9356 -23.3849 -4.8696 -0.9724 0.2331 0.0099
0.5094 -19.0300 -17.2128 -0.8389 0.2012 -0.5057
-6.4891 8.8376 -22.7667 0.2792 -0.0666 -0.9579
-6.5270 19.6897 -11.7082 0.7620 -0.1824 -0.6213
10.0000 -17.0000 -9.0000 -0.9646 -0.2569 -0.0158
7.0000 -14.0000 -19.0000 -0.8683 -0.2599 -0.4367
0.0000 -5.0000 -27.0000 -0.4291 -0.1593 -0.9030
15.0000 -3.0000 -8.0000 -0.6128 -0.7995 0.0812
14.0000 -3.0000 -13.0000 -0.6312 -0.7959 -0.1123
5.0000 -0.0000 -26.0000 -0.3902 -0.5147 -0.7729
12.0000 -3.0000 17.0000 -0.2898 -0.3990 0.8657
1.0000 -1.0000 27.0000 0.1917 0.2317 0.9480
14.0000 7.0000 9.0000 -0.0756 -0.7894 0.6017
12.0000 10.0000 -13.0000 -0.1217 -0.9617 -0.2059
10.0000 15.0000 14.0000 0.3651 -0.6979 0.6514
7.0000 21.0000 -8.0000 0.4522 -0.8804 -0.1901
4.0000 19.0000 15.0000 0.6868 -0.4578 0.5335
1.0000 25.0000 2.0000 0.8590 -0.5525 -0.0009
-4.0000 18.0000 -18.0000 0.5709 -0.3407 -0.7720
-0.0000 13.0000 23.0000 0.6693 -0.0461 0.7371
-4.0000 18.0000 17.0000 0.9018 0.0005 0.4224
-9.0000 18.0000 -11.0000 0.7813 -0.0112 -0.6475
-13.0000 7.0000 13.0000 0.7414 0.6605 0.1205
-14.0000 8.0000 -7.0000 0.6159 0.4970 -0.5886

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0307
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23314
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  28.00   0.50    2.25    --    5.32  57.00  90.00   70
  2  ω    -23.00   6.00   0.50    2.25    --    5.32 -99.00-180.00   58
  3  ω    -15.00  15.00   0.50    2.25    --   -6.42 -99.00-120.00   60
  4  ω    -66.00  -2.00   0.50    2.25    --   -6.42 -28.00 145.00  128
  5  ω    -21.00   4.00   0.50    2.25    --   -6.42 -99.00  60.00   50
  6  ω    -26.00  -1.00   0.50    2.25    --   -6.42 -99.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0288600000
_diffrn_orient_matrix_UB_12      0.0347568000
_diffrn_orient_matrix_UB_13      0.0094560000
_diffrn_orient_matrix_UB_21      -0.0522559000
_diffrn_orient_matrix_UB_22      -0.0207908000
_diffrn_orient_matrix_UB_23      0.0097483000
_diffrn_orient_matrix_UB_31      0.0228779000
_diffrn_orient_matrix_UB_32      -0.0036798000
_diffrn_orient_matrix_UB_33      0.0341269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                6772
_reflns_number_total             7049
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 2845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(5)
_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     452
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.5428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0600
_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:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.51832(3) 0.49269(2) 0.47844(2) 0.01167(8) Uani 1 1 d . . . . .
O1 O 0.51414(17) 0.29807(9) 0.60461(7) 0.0236(4) Uani 1 1 d . . . . .
O2 O 0.45001(14) 0.66369(9) 0.62805(7) 0.0167(3) Uani 1 1 d . . . . .
O3 O 0.89265(13) 0.51881(9) 0.49840(7) 0.0196(3) Uani 1 1 d . . . . .
O4 O 0.41310(14) 0.48117(9) 0.39207(7) 0.0175(3) Uani 1 1 d . . . . .
O5 O 0.30219(15) 0.50452(11) 0.29902(8) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.51099(17) 0.37649(9) 0.50775(8) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.60866(15) 0.49100(10) 0.58191(8) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.43337(16) 0.58313(10) 0.53232(9) 0.0138(4) Uani 1 1 d . . . . .
N4 N 0.69720(16) 0.52135(10) 0.45472(8) 0.0142(4) Uani 1 1 d . . . . .
C1 C 0.5988(3) 0.27402(15) 0.43833(13) 0.0296(6) Uani 1 1 d . . . . .
H1 H 0.677218 0.291030 0.450730 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5848(4) 0.21104(18) 0.39450(15) 0.0471(9) Uani 1 1 d . . . . .
H2 H 0.653784 0.185259 0.376936 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4701(4) 0.18598(16) 0.37653(13) 0.0497(10) Uani 1 1 d . . . . .
H3 H 0.460538 0.142724 0.347138 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3709(3) 0.22381(17) 0.40129(15) 0.0434(8) Uani 1 1 d . . . . .
H4 H 0.292558 0.207068 0.388463 0.052 Uiso 1 1 calc R . . . .
C5 C 0.3839(3) 0.28593(15) 0.44463(13) 0.0293(6) Uani 1 1 d . . . . .
H5 H 0.314431 0.311499 0.461702 0.035 Uiso 1 1 calc R . . . .
C6 C 0.4983(2) 0.31171(12) 0.46374(10) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.5203(2) 0.36166(12) 0.57519(10) 0.0155(4) Uani 1 1 d . . . . .
C8 C 0.5407(2) 0.43260(12) 0.61994(10) 0.0145(4) Uani 1 1 d . . . . .
H8A H 0.462016 0.453991 0.634356 0.017 Uiso 1 1 calc R . . . .
H8B H 0.585687 0.417993 0.662226 0.017 Uiso 1 1 calc R . . . .
C9 C 0.5977(2) 0.56719(12) 0.61289(11) 0.0143(4) Uani 1 1 d . . . . .
H9A H 0.668607 0.598271 0.599545 0.017 Uiso 1 1 calc R . . . .
H9B H 0.598045 0.562068 0.663957 0.017 Uiso 1 1 calc R . . . .
C10 C 0.4834(2) 0.60923(11) 0.59082(10) 0.0130(4) Uani 1 1 d . . . . .
C11 C 0.33323(19) 0.62410(12) 0.50536(10) 0.0139(4) Uani 1 1 d . . . . .
C12 C 0.3376(2) 0.70313(13) 0.49366(10) 0.0174(5) Uani 1 1 d . . . . .
H12 H 0.406756 0.731494 0.507260 0.021 Uiso 1 1 calc R . . . .
C13 C 0.2417(2) 0.74034(14) 0.46232(11) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.246242 0.793978 0.454185 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1388(2) 0.70031(15) 0.44260(11) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.073408 0.726066 0.420945 0.027 Uiso 1 1 calc R . . . .
C15 C 0.1335(2) 0.62189(14) 0.45520(11) 0.0211(5) Uani 1 1 d . . . . .
H15 H 0.063207 0.593922 0.442863 0.025 Uiso 1 1 calc R . . . .
C16 C 0.23003(19) 0.58411(13) 0.48566(10) 0.0165(4) Uani 1 1 d . . . . .
H16 H 0.225702 0.530352 0.493165 0.020 Uiso 1 1 calc R . . . .
C17 C 0.7341(2) 0.46947(13) 0.56832(10) 0.0149(4) Uani 1 1 d . . . . .
H17A H 0.739661 0.413109 0.563181 0.018 Uiso 1 1 calc R . . . .
H17B H 0.784768 0.484691 0.608222 0.018 Uiso 1 1 calc R . . . .
C18 C 0.78162(18) 0.50789(13) 0.50276(10) 0.0144(4) Uani 1 1 d . . . . .
C19 C 0.73143(19) 0.56020(13) 0.39351(11) 0.0142(4) Uani 1 1 d . . . . .
C20 C 0.6948(2) 0.53179(13) 0.32940(11) 0.0161(4) Uani 1 1 d . . . . .
H20 H 0.652294 0.484606 0.326917 0.019 Uiso 1 1 calc R . . . .
C21 C 0.7203(2) 0.57219(14) 0.26902(11) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.694883 0.552352 0.225575 0.023 Uiso 1 1 calc R . . . .
C22 C 0.7824(2) 0.64126(14) 0.27160(11) 0.0199(5) Uani 1 1 d . . . . .
H22 H 0.799060 0.668789 0.230236 0.024 Uiso 1 1 calc R . . . .
C23 C 0.8200(2) 0.66965(13) 0.33515(11) 0.0187(5) Uani 1 1 d . . . . .
H23 H 0.862552 0.716843 0.337410 0.022 Uiso 1 1 calc R . . . .
C24 C 0.7955(2) 0.62921(13) 0.39542(11) 0.0163(4) Uani 1 1 d . . . . .
H24 H 0.822713 0.648694 0.438635 0.020 Uiso 1 1 calc R . . . .
C25 C 0.3753(2) 0.52543(13) 0.34418(10) 0.0162(5) Uani 1 1 d . . . . .
C26 C 0.4189(2) 0.60776(13) 0.34235(11) 0.0194(5) Uani 1 1 d . . . . .
H26A H 0.353819 0.641879 0.357480 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.442804 0.621118 0.295006 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.488137 0.613530 0.373399 0.029 Uiso 1 1 calc GR . . . .
N6 N 0.43164(18) 0.36713(12) 0.18138(9) 0.0188(4) Uani 1 1 d . . . . .
C31 C 0.4331(2) 0.33299(15) 0.25293(12) 0.0261(6) Uani 1 1 d . . . . .
H31A H 0.408828 0.371978 0.286711 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.514644 0.315039 0.263800 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.376911 0.289723 0.254894 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.3083(2) 0.39606(16) 0.16546(12) 0.0277(6) Uani 1 1 d . . . . .
H32A H 0.250926 0.353405 0.167086 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.307647 0.418944 0.119103 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.285360 0.434846 0.199733 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.4656(3) 0.30652(16) 0.12973(13) 0.0318(6) Uani 1 1 d . . . . .
H33A H 0.546825 0.287655 0.139967 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.463938 0.328364 0.082972 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.408115 0.263967 0.132538 0.048 Uiso 1 1 calc GR . . . .
C34 C 0.5190(2) 0.43129(14) 0.17758(12) 0.0266(5) Uani 1 1 d . . . . .
H34A H 0.495299 0.471549 0.210260 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.519888 0.452200 0.130471 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.599619 0.412516 0.189508 0.040 Uiso 1 1 calc GR . . . .
N5 N 0.01834(18) 0.39841(10) 0.35691(8) 0.0162(4) Uani 1 1 d . . . . .
C27 C 0.0884(2) 0.39699(15) 0.42322(12) 0.0240(5) Uani 1 1 d . . . . .
H27A H 0.170194 0.416040 0.414799 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.092404 0.344306 0.440714 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.048512 0.429699 0.457533 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.0120(2) 0.47878(12) 0.33027(11) 0.0224(5) Uani 1 1 d . . . . .
H28A H -0.026640 0.511603 0.364969 0.034 Uiso 1 1 calc GR . . . .
H28B H -0.035113 0.479828 0.287356 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.093649 0.497605 0.321039 0.034 Uiso 1 1 calc GR . . . .
C29 C 0.0806(2) 0.34899(14) 0.30450(12) 0.0230(5) Uani 1 1 d . . . . .
H29A H 0.163016 0.367609 0.297472 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.036556 0.351068 0.260549 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.082982 0.295952 0.321210 0.035 Uiso 1 1 calc GR . . . .
C30 C -0.1056(2) 0.36888(14) 0.37052(12) 0.0214(5) Uani 1 1 d . . . . .
H30A H -0.100739 0.316319 0.388246 0.032 Uiso 1 1 calc GR . . . .
H30B H -0.152155 0.369325 0.327380 0.032 Uiso 1 1 calc GR . . . .
H30C H -0.145386 0.401597 0.404881 0.032 Uiso 1 1 calc GR . . . .
N7 N 0.2584(2) 0.79752(14) 0.27757(11) 0.0301(5) Uani 1 1 d . . . . .
C35 C 0.2045(2) 0.74262(15) 0.26870(12) 0.0230(5) Uani 1 1 d . . . . .
C36 C 0.1349(2) 0.67342(15) 0.25616(13) 0.0278(6) Uani 1 1 d . . . . .
H36A H 0.096386 0.676675 0.210571 0.042 Uiso 1 1 calc GR . . . .
H36B H 0.072916 0.668159 0.291999 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.188451 0.628768 0.257446 0.042 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
Fe O4 2.0456(14) . ?
Fe N1 2.1058(17) . ?
Fe N2 2.2352(16) . ?
Fe N3 2.1116(18) . ?
Fe N4 2.0979(18) . ?
O1 C7 1.248(3) . ?
O2 C10 1.248(2) . ?
O3 C18 1.250(3) . ?
O4 C25 1.276(3) . ?
O5 C25 1.245(3) . ?
N1 C6 1.421(3) . ?
N1 C7 1.331(3) . ?
N2 C8 1.464(3) . ?
N2 C9 1.462(3) . ?
N2 C17 1.466(3) . ?
N3 C10 1.338(3) . ?
N3 C11 1.420(3) . ?
N4 C18 1.339(3) . ?
N4 C19 1.414(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(4) . ?
C1 C6 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C7 C8 1.526(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.516(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N6 C31 1.504(3) . ?
N6 C32 1.490(3) . ?
N6 C33 1.501(3) . ?
N6 C34 1.482(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N5 C27 1.498(3) . ?
N5 C28 1.495(3) . ?
N5 C29 1.498(3) . ?
N5 C30 1.492(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N7 C35 1.142(3) . ?
C35 C36 1.453(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe N1 95.88(6) . . ?
O4 Fe N2 169.50(6) . . ?
O4 Fe N3 102.71(6) . . ?
O4 Fe N4 112.69(6) . . ?
N1 Fe N2 76.38(7) . . ?
N1 Fe N3 124.71(7) . . ?
N3 Fe N2 76.70(6) . . ?
N4 Fe N1 108.94(7) . . ?
N4 Fe N2 76.92(6) . . ?
N4 Fe N3 110.61(7) . . ?
C25 O4 Fe 135.99(15) . . ?
C6 N1 Fe 127.49(12) . . ?
C7 N1 Fe 116.54(14) . . ?
C7 N1 C6 115.98(17) . . ?
C8 N2 Fe 103.08(12) . . ?
C8 N2 C17 113.61(17) . . ?
C9 N2 Fe 108.42(12) . . ?
C9 N2 C8 112.59(16) . . ?
C9 N2 C17 112.66(17) . . ?
C17 N2 Fe 105.63(11) . . ?
C10 N3 Fe 118.97(14) . . ?
C10 N3 C11 117.58(18) . . ?
C11 N3 Fe 123.01(13) . . ?
C18 N4 Fe 117.98(13) . . ?
C18 N4 C19 118.35(18) . . ?
C19 N4 Fe 123.42(14) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 N1 120.6(2) . . ?
C1 C6 C5 119.1(2) . . ?
C5 C6 N1 120.3(2) . . ?
O1 C7 N1 127.9(2) . . ?
O1 C7 C8 118.10(18) . . ?
N1 C7 C8 114.05(18) . . ?
N2 C8 C7 110.90(17) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
N2 C9 C10 113.08(17) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
O2 C10 N3 128.4(2) . . ?
O2 C10 C9 116.89(18) . . ?
N3 C10 C9 114.66(18) . . ?
C12 C11 N3 121.9(2) . . ?
C16 C11 N3 119.43(19) . . ?
C16 C11 C12 118.6(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
N2 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
N2 C17 C18 111.36(17) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
O3 C18 N4 128.07(19) . . ?
O3 C18 C17 117.61(18) . . ?
N4 C18 C17 114.18(17) . . ?
C20 C19 N4 119.6(2) . . ?
C20 C19 C24 118.5(2) . . ?
C24 C19 N4 121.80(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
O4 C25 C26 119.03(19) . . ?
O5 C25 O4 123.0(2) . . ?
O5 C25 C26 118.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 N6 C31 109.48(18) . . ?
C32 N6 C33 109.37(18) . . ?
C33 N6 C31 109.2(2) . . ?
C34 N6 C31 109.69(18) . . ?
C34 N6 C32 109.6(2) . . ?
C34 N6 C33 109.55(19) . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 N5 C29 109.16(18) . . ?
C28 N5 C27 109.50(17) . . ?
C28 N5 C29 109.21(16) . . ?
C30 N5 C27 108.81(17) . . ?
C30 N5 C28 109.93(18) . . ?
C30 N5 C29 110.22(18) . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C35 C36 178.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe O4 C25 O5 -174.03(15) . . . . ?
Fe O4 C25 C26 4.8(3) . . . . ?
Fe N1 C6 C1 91.7(2) . . . . ?
Fe N1 C6 C5 -87.2(2) . . . . ?
Fe N1 C7 O1 177.3(2) . . . . ?
Fe N1 C7 C8 -2.7(3) . . . . ?
Fe N2 C8 C7 45.06(19) . . . . ?
Fe N2 C9 C10 30.4(2) . . . . ?
Fe N2 C17 C18 39.69(19) . . . . ?
Fe N3 C10 O2 176.76(17) . . . . ?
Fe N3 C10 C9 -1.7(2) . . . . ?
Fe N3 C11 C12 -119.79(18) . . . . ?
Fe N3 C11 C16 55.9(2) . . . . ?
Fe N4 C18 O3 178.01(18) . . . . ?
Fe N4 C18 C17 2.5(2) . . . . ?
Fe N4 C19 C20 -52.8(3) . . . . ?
Fe N4 C19 C24 123.39(19) . . . . ?
O1 C7 C8 N2 149.0(2) . . . . ?
N1 C7 C8 N2 -31.0(3) . . . . ?
N2 C9 C10 O2 160.83(18) . . . . ?
N2 C9 C10 N3 -20.5(3) . . . . ?
N2 C17 C18 O3 153.86(19) . . . . ?
N2 C17 C18 N4 -30.1(3) . . . . ?
N3 C11 C12 C13 174.97(19) . . . . ?
N3 C11 C16 C15 -176.02(19) . . . . ?
N4 C19 C20 C21 175.4(2) . . . . ?
N4 C19 C24 C23 -174.8(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C1 C6 N1 -179.2(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 N1 179.2(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C6 N1 C7 O1 -3.2(4) . . . . ?
C6 N1 C7 C8 176.78(19) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C7 N1 C6 C1 -87.7(3) . . . . ?
C7 N1 C6 C5 93.3(3) . . . . ?
C8 N2 C9 C10 -83.0(2) . . . . ?
C8 N2 C17 C18 151.95(17) . . . . ?
C9 N2 C8 C7 161.68(17) . . . . ?
C9 N2 C17 C18 -78.5(2) . . . . ?
C10 N3 C11 C12 52.5(3) . . . . ?
C10 N3 C11 C16 -131.8(2) . . . . ?
C11 N3 C10 O2 4.1(3) . . . . ?
C11 N3 C10 C9 -174.34(18) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C11 1.2(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C17 N2 C8 C7 -68.7(2) . . . . ?
C17 N2 C9 C10 146.96(17) . . . . ?
C18 N4 C19 C20 133.0(2) . . . . ?
C18 N4 C19 C24 -50.7(3) . . . . ?
C19 N4 C18 O3 -7.5(3) . . . . ?
C19 N4 C18 C17 176.95(18) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C19 C24 C23 1.5(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C19 -1.0(3) . . . . ?
C24 C19 C20 C21 -1.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_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_rlacy2_abs
_database_code_depnum_ccdc_archive 'CCDC 1833294'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2017-06-21
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Fe2 N14 O19, 2(C4 H12 N)'
_chemical_formula_sum            'C56 H60 Fe2 N16 O19'
_chemical_formula_weight         1372.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C62H62Fe2N10O19
_chemical_oxdiff_usercomment     
'Crystallized from acetonitrileand diethyl ether'
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'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3590(5)
_cell_length_b                   11.8525(5)
_cell_length_c                   13.7993(6)
_cell_angle_alpha                68.492(4)
_cell_angle_beta                 83.722(4)
_cell_angle_gamma                66.929(4)
_cell_volume                     1588.95(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.0080
_cell_measurement_theta_min      3.4120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (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            'clear orange'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 0 0.0203
7 5 -1 0.0571
0 7 0 0.0589
-7 -2 1 0.0504
-6 -6 -4 0.0403
0 -1 -9 0.0164
6 6 4 0.0643
-1 5 8 0.0532
4 1 7 0.0371
1 2 9 0.0253
1 4 9 0.0287

_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.048
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
1.0284 -6.2586 -0.3377 -0.8696 0.0226 0.4933
6.7108 4.7021 -0.8042 -0.2832 0.0072 -0.9590
-0.1994 6.6056 0.2312 0.8069 -0.0210 -0.5903
-7.1422 -1.5547 0.9619 0.7097 -0.0183 0.7042
-5.8952 -6.4383 -4.1774 0.0700 0.5310 0.8445
-0.2830 -0.6716 -8.5802 0.1246 0.9486 -0.2909
5.9305 6.4662 3.9581 -0.0669 -0.5073 -0.8592
-1.0000 5.0000 8.0000 0.5659 -0.8676 -0.0443
4.0000 1.0000 7.0000 -0.5300 -0.8203 -0.0779
1.0000 2.0000 9.0000 -0.0665 -1.0033 0.1335
1.0000 4.0000 9.0000 0.1715 -1.0027 -0.0526

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25342
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.057
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  78.00   0.50    3.00    --   47.80 -95.00  24.00  180
  2  ω     36.00  85.50   0.50   12.00    --  107.75 -95.00  24.00   99
  3  ω     51.00  99.00   0.50   12.00    --  107.75 -94.00 -60.00   96
  4  ω     77.00 120.00   0.50   12.00    --  107.75-125.00-120.00   86
  5  ω     90.00 120.00   0.50   12.00    --  107.75-125.00-180.00   60
  6  ω     78.00 103.00   0.50   12.00    --  107.75 -94.00-150.00   50
  7  ω     59.00 122.00   0.50   12.00    --  107.75 -61.00-120.00  126
  8  ω     73.00 100.00   0.50   12.00    --  107.75 -45.00-120.00   54
  9  ω     44.00 100.50   0.50   12.00    --  107.75 -45.00 -60.00  113
 10  ω    126.00 169.00   0.50   12.00    --  107.75  30.00-150.00   86
 11  ω    120.00 144.00   0.50   12.00    --  107.75  61.00 -60.00   48
 12  ω    148.00 176.00   0.50   12.00    --  107.75 125.00 -60.00   56
 13  ω    142.00 174.00   0.50   12.00    --  107.75  61.00  60.00   64
 14  ω    105.00 135.00   0.50   12.00    --  107.75  61.00  60.00   60
 15  ω    102.00 178.00   0.50   12.00    --  107.75  95.00 134.00  152
 16  ω     85.00 178.00   0.50   12.00    --  107.75  79.00  72.19  186
 17  ω     93.00 118.00   0.50   12.00    --  107.75 125.00 -60.00   50
 18  ω     34.00 118.00   0.50   12.00    --  107.75 -15.00 150.00  168
 19  ω     59.00  93.00   0.50   12.00    --  107.75 -45.00  30.00   68
 20  ω     36.00  77.50   0.50   12.00    --  107.75 -77.00 120.00   83
 21  ω     35.00 119.00   0.50   12.00    --  107.75 -30.00 -30.00  168
 22  ω     36.00  79.00   0.50   12.00    --  107.75-125.00   0.00   86
 23  ω     38.00 119.00   0.50   12.00    --  107.75 -30.00 150.00  162
 24  ω     36.00 119.00   0.50   12.00    --  107.75 -45.00 150.00  166
 25  ω     36.00  79.50   0.50   12.00    --  107.75-125.00  90.00   87
 26  ω     36.00 130.00   0.50   12.00    --  107.75 -77.00 -30.00  188
 27  ω     36.00 106.00   0.50   12.00    --  107.75 -94.00-120.00  140
 28  ω     44.00  85.00   0.50   12.00    --  107.75-125.00-180.00   82
 29  ω     -4.00  80.00   0.50    3.00    --   47.80 -99.00-120.00  168
 30  ω     34.00 118.00   0.50   12.00    --  107.75 -15.00  60.00  168
 31  ω     36.00 119.00   0.50   12.00    --  107.75-125.00 150.00  166
 32  ω    -58.00  27.00   0.50    3.00    --  -47.80  19.00  90.00  170
 33  ω    -58.00  25.00   0.50    3.00    --  -47.80  37.00  60.00  166
 34  ω    -78.00  24.00   0.50    3.00    --  -47.80  95.00 134.00  204
 35  ω    -82.00 -14.00   0.50   12.00    --  -86.25  95.00 134.00  136
 36  ω   -119.00 -26.00   0.50    3.00    --  -47.80 -77.00 120.00  186
 37  ω   -119.00 -70.00   0.50    3.00    --  -47.80-125.00   0.00   98
 38  ω   -119.00 -70.00   0.50    3.00    --  -47.80-125.00-180.00   98
 39  ω   -158.00 -80.00   0.50   12.00    --  -86.25 -95.00  24.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1279140000
_diffrn_orient_matrix_UB_12      0.1189785000
_diffrn_orient_matrix_UB_13      -0.0196133000
_diffrn_orient_matrix_UB_21      -0.0123382000
_diffrn_orient_matrix_UB_22      0.0003044000
_diffrn_orient_matrix_UB_23      -0.1101764000
_diffrn_orient_matrix_UB_31      -0.0724695000
_diffrn_orient_matrix_UB_32      -0.0930787000
_diffrn_orient_matrix_UB_33      0.0435747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5623
_reflns_number_total             6012
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.071
_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)+(0.1050P)²+0.6431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1527
_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:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C15(H15), C16(H16),
 C20(H20), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.46068(3) 0.35906(3) 0.56230(3) 0.03242(14) Uani 1 1 d . . . . .
O1 O -0.1389(2) 0.9680(2) 0.3013(2) 0.0608(6) Uani 1 1 d . . . . .
O2 O -0.0313(3) 1.0486(2) 0.3586(2) 0.0654(6) Uani 1 1 d . . . . .
O3 O 0.10632(18) 0.40889(19) 0.69239(16) 0.0445(4) Uani 1 1 d . . . . .
O4 O 0.40767(18) 0.14763(18) 0.40095(15) 0.0397(4) Uani 1 1 d . . . . .
O5 O 0.5803(3) 0.5977(3) -0.0065(2) 0.0924(10) Uani 1 1 d . . . . .
O6 O 0.7547(3) 0.4237(3) 0.0285(2) 0.0697(7) Uani 1 1 d . . . . .
O7 O 0.58606(18) 0.25879(18) 0.68177(16) 0.0434(4) Uani 1 1 d . . . . .
O8 O 1.0371(2) 0.2628(2) 0.9690(2) 0.0620(6) Uani 1 1 d . . . . .
O9 O 0.9908(3) 0.1484(3) 1.12010(19) 0.0636(6) Uani 1 1 d . . . . .
O10 O 0.500000 0.500000 0.500000 0.0372(5) Uani 1 2 d S T P . .
N1 N -0.0503(3) 0.9564(2) 0.3534(2) 0.0504(6) Uani 1 1 d . . . . .
N2 N 0.27439(19) 0.4412(2) 0.59181(17) 0.0349(4) Uani 1 1 d . . . . .
N3 N 0.46959(19) 0.2837(2) 0.44962(17) 0.0345(4) Uani 1 1 d . . . . .
N4 N 0.6496(3) 0.4893(3) 0.0527(2) 0.0627(7) Uani 1 1 d . . . . .
N5 N 0.6549(3) 0.0720(3) 0.8340(2) 0.0525(6) Uani 1 1 d . . . . .
N6 N 0.9797(3) 0.1940(3) 1.0241(2) 0.0530(6) Uani 1 1 d . . . . .
N7 N 0.4072(2) 0.1855(2) 0.64841(17) 0.0382(5) Uani 1 1 d . . . . .
C1 C 0.2095(3) 0.6788(3) 0.5398(2) 0.0411(6) Uani 1 1 d . . . . .
H1 H 0.273482 0.665660 0.586220 0.049 Uiso 1 1 calc R . . . .
C2 C 0.1313(3) 0.8050(3) 0.4802(2) 0.0439(6) Uani 1 1 d . . . . .
H2 H 0.141896 0.878416 0.485040 0.053 Uiso 1 1 calc R . . . .
C3 C 0.0384(3) 0.8229(3) 0.4141(2) 0.0412(6) Uani 1 1 d . . . . .
C4 C 0.0237(3) 0.7181(3) 0.4029(2) 0.0406(6) Uani 1 1 d . . . . .
H4 H -0.039931 0.732076 0.355722 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1028(2) 0.5932(2) 0.4611(2) 0.0357(5) Uani 1 1 d . . . . .
H5 H 0.094473 0.520506 0.452843 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1949(2) 0.5709(2) 0.5322(2) 0.0344(5) Uani 1 1 d . . . . .
C7 C 0.2180(3) 0.3695(3) 0.6656(2) 0.0380(5) Uani 1 1 d . . . . .
C8 C 0.3073(3) 0.2276(3) 0.7192(2) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.347615 0.219283 0.782880 0.051 Uiso 1 1 calc R . . . .
H8B H 0.257649 0.170559 0.740107 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3621(3) 0.1520(3) 0.5710(2) 0.0391(5) Uani 1 1 d . . . . .
H9A H 0.267606 0.195321 0.563077 0.047 Uiso 1 1 calc R . . . .
H9B H 0.384543 0.056042 0.596821 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4190(2) 0.1929(2) 0.4654(2) 0.0347(5) Uani 1 1 d . . . . .
C11 C 0.5142(2) 0.3323(3) 0.3485(2) 0.0355(5) Uani 1 1 d . . . . .
C12 C 0.6142(3) 0.2500(3) 0.3083(2) 0.0398(6) Uani 1 1 d . . . . .
H12 H 0.650285 0.158657 0.347102 0.048 Uiso 1 1 calc R . . . .
C13 C 0.6619(3) 0.3010(3) 0.2115(2) 0.0451(6) Uani 1 1 d . . . . .
H13 H 0.732179 0.245981 0.184767 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6036(3) 0.4342(3) 0.1554(2) 0.0471(6) Uani 1 1 d . . . . .
C15 C 0.5031(3) 0.5179(3) 0.1933(2) 0.0481(6) Uani 1 1 d . . . . .
H15 H 0.464756 0.608683 0.153143 0.058 Uiso 1 1 calc R . . . .
C16 C 0.4600(2) 0.4663(3) 0.2909(2) 0.0392(5) Uani 1 1 d . . . . .
H16 H 0.392910 0.522552 0.318952 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5254(3) 0.0804(3) 0.7051(2) 0.0440(6) Uani 1 1 d . . . . .
H17A H 0.579567 0.036146 0.658282 0.053 Uiso 1 1 calc R . . . .
H17B H 0.504111 0.014415 0.764736 0.053 Uiso 1 1 calc R . . . .
C18 C 0.5961(3) 0.1413(3) 0.7436(2) 0.0473(6) Uani 1 1 d . . . . .
C19 C 0.7331(3) 0.1123(3) 0.8755(2) 0.0474(6) Uani 1 1 d . . . . .
C20 C 0.7477(3) 0.0642(3) 0.9850(3) 0.0555(7) Uani 1 1 d . . . . .
H20 H 0.702270 0.011762 1.026028 0.067 Uiso 1 1 calc R . . . .
C21 C 0.8268(3) 0.0925(3) 1.0331(3) 0.0537(7) Uani 1 1 d . . . . .
H21 H 0.834657 0.061633 1.107016 0.064 Uiso 1 1 calc R . . . .
C22 C 0.8947(3) 0.1660(3) 0.9729(2) 0.0495(7) Uani 1 1 d . . . . .
C23 C 0.8841(3) 0.2132(3) 0.8654(2) 0.0453(6) Uani 1 1 d . . . . .
H23 H 0.932423 0.262922 0.825236 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8020(3) 0.1872(3) 0.8167(2) 0.0485(6) Uani 1 1 d . . . . .
H24 H 0.792743 0.220880 0.742802 0.058 Uiso 1 1 calc R . . . .
N8 N 0.8709(2) 0.6579(2) 0.78030(19) 0.0438(5) Uani 1 1 d . . . . .
C25 C 0.8158(3) 0.5681(3) 0.7651(3) 0.0505(7) Uani 1 1 d . . . . .
H25A H 0.788336 0.520753 0.832035 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.881278 0.505158 0.737850 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.742165 0.620214 0.715486 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.7708(4) 0.7508(4) 0.8251(3) 0.0630(9) Uani 1 1 d . . . . .
H26A H 0.692596 0.796267 0.780477 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.802418 0.815120 0.828826 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.752127 0.701576 0.895244 0.095 Uiso 1 1 calc GR . . . .
C27 C 0.9838(4) 0.5775(4) 0.8522(3) 0.0726(11) Uani 1 1 d . . . . .
H27A H 0.956688 0.537262 0.921873 0.109 Uiso 1 1 calc GR . . . .
H27B H 1.027310 0.633001 0.855466 0.109 Uiso 1 1 calc GR . . . .
H27C H 1.042660 0.508602 0.827231 0.109 Uiso 1 1 calc GR . . . .
C28 C 0.9060(3) 0.7307(3) 0.6778(3) 0.0586(8) Uani 1 1 d . . . . .
H28A H 0.964931 0.668693 0.646345 0.088 Uiso 1 1 calc GR . . . .
H28B H 0.947677 0.785208 0.685914 0.088 Uiso 1 1 calc GR . . . .
H28C H 0.828634 0.786672 0.632550 0.088 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
Fe O7 1.9772(19) . ?
Fe O10 1.7824(4) . ?
Fe N2 2.020(2) . ?
Fe N3 2.035(2) . ?
Fe N7 2.245(2) . ?
O1 N1 1.235(4) . ?
O2 N1 1.222(3) . ?
O3 C7 1.235(3) . ?
O4 C10 1.235(3) . ?
O5 N4 1.231(4) . ?
O6 N4 1.231(4) . ?
O7 C18 1.306(4) . ?
O8 N6 1.234(4) . ?
O9 N6 1.233(4) . ?
N1 C3 1.478(4) . ?
N2 C6 1.414(3) . ?
N2 C7 1.348(3) . ?
N3 C10 1.349(3) . ?
N3 C11 1.421(3) . ?
N4 C14 1.462(4) . ?
N5 C18 1.296(4) . ?
N5 C19 1.410(4) . ?
N6 C22 1.454(4) . ?
N7 C8 1.470(3) . ?
N7 C9 1.467(3) . ?
N7 C17 1.473(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C1 C6 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(4) . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C7 C8 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.517(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(4) . ?
C19 C20 1.409(5) . ?
C19 C24 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 C23 1.380(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
N8 C25 1.511(4) . ?
N8 C26 1.500(4) . ?
N8 C27 1.471(4) . ?
N8 C28 1.468(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Fe N2 118.05(9) . . ?
O7 Fe N3 119.64(8) . . ?
O7 Fe N7 77.14(8) . . ?
O10 Fe O7 101.64(6) . . ?
O10 Fe N2 101.56(6) . . ?
O10 Fe N3 105.31(6) . . ?
O10 Fe N7 176.74(6) . . ?
N2 Fe N3 107.89(8) . . ?
N2 Fe N7 76.55(8) . . ?
N3 Fe N7 77.87(8) . . ?
C18 O7 Fe 121.11(17) . . ?
Fe O10 Fe 180.0 2_666 . ?
O1 N1 C3 118.4(2) . . ?
O2 N1 O1 124.2(3) . . ?
O2 N1 C3 117.4(3) . . ?
C6 N2 Fe 122.57(16) . . ?
C7 N2 Fe 120.30(17) . . ?
C7 N2 C6 116.9(2) . . ?
C10 N3 Fe 119.83(17) . . ?
C10 N3 C11 116.7(2) . . ?
C11 N3 Fe 123.08(16) . . ?
O5 N4 O6 123.1(3) . . ?
O5 N4 C14 118.6(3) . . ?
O6 N4 C14 118.4(3) . . ?
C18 N5 C19 121.8(3) . . ?
O8 N6 C22 118.1(3) . . ?
O9 N6 O8 123.2(3) . . ?
O9 N6 C22 118.7(3) . . ?
C8 N7 Fe 105.57(15) . . ?
C8 N7 C17 112.3(2) . . ?
C9 N7 Fe 107.76(16) . . ?
C9 N7 C8 113.0(2) . . ?
C9 N7 C17 112.1(2) . . ?
C17 N7 Fe 105.44(16) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.4(3) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 N1 120.5(2) . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 N1 117.9(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 N2 121.3(2) . . ?
C1 C6 C5 118.4(2) . . ?
C5 C6 N2 120.2(2) . . ?
O3 C7 N2 126.5(2) . . ?
O3 C7 C8 120.0(2) . . ?
N2 C7 C8 113.6(2) . . ?
N7 C8 C7 110.2(2) . . ?
N7 C8 H8A 109.6 . . ?
N7 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N7 C9 H9A 109.0 . . ?
N7 C9 H9B 109.0 . . ?
N7 C9 C10 112.8(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
O4 C10 N3 126.6(2) . . ?
O4 C10 C9 118.0(2) . . ?
N3 C10 C9 115.2(2) . . ?
C12 C11 N3 121.3(2) . . ?
C12 C11 C16 119.7(2) . . ?
C16 C11 N3 118.9(2) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 N4 119.2(3) . . ?
C15 C14 N4 118.3(3) . . ?
C15 C14 C13 122.5(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
N7 C17 H17A 110.1 . . ?
N7 C17 H17B 110.1 . . ?
N7 C17 C18 108.2(2) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
O7 C18 C17 114.9(2) . . ?
N5 C18 O7 129.1(3) . . ?
N5 C18 C17 115.9(3) . . ?
C20 C19 N5 116.1(3) . . ?
C24 C19 N5 125.0(3) . . ?
C24 C19 C20 118.8(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 N6 119.0(3) . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 N6 119.4(3) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C26 N8 C25 108.7(3) . . ?
C27 N8 C25 108.6(3) . . ?
C27 N8 C26 110.4(3) . . ?
C28 N8 C25 107.7(2) . . ?
C28 N8 C26 110.3(3) . . ?
C28 N8 C27 111.1(3) . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C26 H26A 109.5 . . ?
N8 C26 H26B 109.5 . . ?
N8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe O7 C18 N5 -166.5(3) . . . . ?
Fe O7 C18 C17 11.3(3) . . . . ?
Fe N2 C6 C1 -71.8(3) . . . . ?
Fe N2 C6 C5 105.9(2) . . . . ?
Fe N2 C7 O3 178.2(2) . . . . ?
Fe N2 C7 C8 -0.5(3) . . . . ?
Fe N3 C10 O4 173.2(2) . . . . ?
Fe N3 C10 C9 -1.8(3) . . . . ?
Fe N3 C11 C12 124.4(2) . . . . ?
Fe N3 C11 C16 -52.6(3) . . . . ?
Fe N7 C8 C7 38.7(2) . . . . ?
Fe N7 C9 C10 26.7(2) . . . . ?
Fe N7 C17 C18 37.6(3) . . . . ?
O1 N1 C3 C2 -174.3(3) . . . . ?
O1 N1 C3 C4 5.1(4) . . . . ?
O2 N1 C3 C2 5.3(4) . . . . ?
O2 N1 C3 C4 -175.3(3) . . . . ?
O3 C7 C8 N7 153.3(2) . . . . ?
O5 N4 C14 C13 162.7(4) . . . . ?
O5 N4 C14 C15 -17.5(5) . . . . ?
O6 N4 C14 C13 -15.7(5) . . . . ?
O6 N4 C14 C15 164.1(3) . . . . ?
O8 N6 C22 C21 -178.2(3) . . . . ?
O8 N6 C22 C23 2.0(4) . . . . ?
O9 N6 C22 C21 1.7(4) . . . . ?
O9 N6 C22 C23 -178.2(3) . . . . ?
N1 C3 C4 C5 -178.0(2) . . . . ?
N2 C7 C8 N7 -27.9(3) . . . . ?
N3 C11 C12 C13 -176.1(2) . . . . ?
N3 C11 C16 C15 178.3(2) . . . . ?
N4 C14 C15 C16 -179.5(3) . . . . ?
N5 C19 C20 C21 176.8(3) . . . . ?
N5 C19 C24 C23 -175.0(3) . . . . ?
N6 C22 C23 C24 -179.5(3) . . . . ?
N7 C9 C10 O4 166.2(2) . . . . ?
N7 C9 C10 N3 -18.3(3) . . . . ?
N7 C17 C18 O7 -34.5(3) . . . . ?
N7 C17 C18 N5 143.6(3) . . . . ?
C1 C2 C3 N1 177.1(2) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C2 C1 C6 N2 179.6(2) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 N2 179.5(2) . . . . ?
C4 C5 C6 C1 -2.8(4) . . . . ?
C6 N2 C7 O3 -6.6(4) . . . . ?
C6 N2 C7 C8 174.7(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C7 N2 C6 C1 113.2(3) . . . . ?
C7 N2 C6 C5 -69.1(3) . . . . ?
C8 N7 C9 C10 142.9(2) . . . . ?
C8 N7 C17 C18 -76.9(3) . . . . ?
C9 N7 C8 C7 -78.8(3) . . . . ?
C9 N7 C17 C18 154.6(2) . . . . ?
C10 N3 C11 C12 -62.7(3) . . . . ?
C10 N3 C11 C16 120.3(2) . . . . ?
C11 N3 C10 O4 0.1(4) . . . . ?
C11 N3 C10 C9 -174.9(2) . . . . ?
C11 C12 C13 C14 -2.3(4) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
C12 C13 C14 N4 -178.4(3) . . . . ?
C12 C13 C14 C15 1.8(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 -1.8(4) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
C17 N7 C8 C7 153.1(2) . . . . ?
C17 N7 C9 C10 -88.9(3) . . . . ?
C18 N5 C19 C20 154.3(3) . . . . ?
C18 N5 C19 C24 -30.1(5) . . . . ?
C19 N5 C18 O7 -7.4(5) . . . . ?
C19 N5 C18 C17 174.8(3) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C20 C21 C22 N6 -179.1(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C24 C19 C20 C21 1.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 91.3 13.4 'Partially occupied water molecules.'

_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 4.113
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# 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_rlacy12_abs
_database_code_depnum_ccdc_archive 'CCDC 1833293'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-10
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N4 O5 Zn, 2(C4 H12 N), C2 H3 N'
_chemical_formula_sum            'C36 H51 N7 O5 Zn'
_chemical_formula_weight         727.20
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ZnC36H51N7O5
_chemical_oxdiff_usercomment     'Crystallized from MeCN, DMA, diethyl ether.'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.1043(3)
_cell_length_b                   17.4254(4)
_cell_length_c                   19.3342(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3741.11(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13059
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6330
_cell_measurement_theta_min      2.1050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
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            'clear colourless'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 -3 -6 0.0999
-12 -12 -12 0.0902
1 -20 -15 0.1252
-4 16 -20 0.1207
-8 14 17 0.1220
-3 -2 27 0.0953
8 -21 3 0.0712
3 3 -27 0.0957
1 1 27 0.0857
10 -17 10 0.0760
1 14 23 0.0753
13 -12 5 0.0629
15 -8 0 0.0657
1 19 17 0.0691
8 21 3 0.0681
15 2 -8 0.0582
-13 -13 3 0.1037
9 17 -12 0.0574
12 6 -16 0.0532
0 22 -12 0.0990
4 17 -19 0.0779
8 7 -23 0.0646

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.176
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
-15.2355 -2.6287 -5.5376 0.2145 0.8955 0.3900
-11.8175 -11.9257 -11.9998 0.2319 0.9674 -0.1014
0.9818 -20.1566 -15.4827 0.1209 0.5033 -0.8556
-3.5681 16.1762 -19.5563 0.9560 -0.0248 0.2924
-8.3592 14.0289 17.0067 -0.2440 0.0060 0.9698
-3.3473 -1.8829 26.5519 -0.8782 0.0225 0.4778
8.0843 -20.8877 2.8196 -0.5257 0.0139 -0.8505
2.8747 3.0541 -26.5855 0.9037 -0.0232 -0.4275
1.0000 1.0000 27.0001 -0.8629 -0.2715 0.4104
10.0000 -17.0000 10.0001 -0.6967 -0.2240 -0.6968
1.0000 14.0000 23.0000 -0.4905 -0.5270 0.7229
13.0000 -12.0000 5.0001 -0.4577 -0.4541 -0.7388
15.0000 -8.0000 0.0001 -0.2319 -0.6098 -0.7733
1.0000 19.0000 17.0000 -0.2026 -0.5928 0.7741
8.0000 21.0000 3.0000 0.2504 -0.9007 0.3617
15.0000 2.0000 -8.0000 0.2143 -0.7705 -0.6091
-13.0000 -13.0000 3.0000 -0.2683 0.9433 0.1425
9.0000 17.0000 -12.0001 0.6570 -0.7558 -0.0218
12.0000 6.0000 -16.0000 0.5650 -0.6426 -0.5091
0.0000 22.0000 -12.0001 0.7998 -0.3943 0.4479
4.0000 17.0000 -19.0001 0.9116 -0.4430 0.0508
8.0000 7.0000 -23.0001 0.8328 -0.4041 -0.4439

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23587
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00   0.00   0.50    4.60    --   -4.14 -89.00 -45.00   88
  2  ω    -69.00   8.00   0.50    4.60    --    2.89 -37.00-120.00  154
  3  ω    -32.00   0.00   0.50    4.60    --    2.89 -75.00-159.00   64
  4  ω      7.00  32.00   0.50    4.60    --    2.89  57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0055065000
_diffrn_orient_matrix_UB_12      0.0186580000
_diffrn_orient_matrix_UB_13      -0.0324453000
_diffrn_orient_matrix_UB_21      -0.0523397000
_diffrn_orient_matrix_UB_22      -0.0219072000
_diffrn_orient_matrix_UB_23      -0.0073045000
_diffrn_orient_matrix_UB_31      -0.0361944000
_diffrn_orient_matrix_UB_32      0.0288001000
_diffrn_orient_matrix_UB_33      0.0154742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                7322
_reflns_number_total             7810
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0588
_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:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.51946(2) 0.50574(2) 0.48093(2) 0.01064(6) Uani 1 1 d . . . . .
O1 O 0.45159(15) 0.33433(9) 0.62726(8) 0.0160(3) Uani 1 1 d . . . . .
O2 O 0.50638(17) 0.69877(8) 0.60726(7) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.89067(14) 0.48389(9) 0.49731(8) 0.0185(3) Uani 1 1 d . . . . .
O4 O 0.42298(15) 0.51798(9) 0.39339(7) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.30540(15) 0.49363(11) 0.30364(8) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.43402(17) 0.41753(10) 0.53355(9) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.61037(15) 0.50749(10) 0.58504(8) 0.0113(3) Uani 1 1 d . . . . .
N3 N 0.50356(17) 0.61901(9) 0.51141(9) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.69469(17) 0.47951(10) 0.45562(9) 0.0125(4) Uani 1 1 d . . . . .
C1 C 0.2316(2) 0.41958(12) 0.48602(11) 0.0156(4) Uani 1 1 d . . . . .
H1 H 0.229564 0.473528 0.493011 0.019 Uiso 1 1 calc R . . . .
C2 C 0.1334(2) 0.38323(14) 0.45580(12) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.064512 0.412374 0.443156 0.023 Uiso 1 1 calc R . . . .
C3 C 0.1351(2) 0.30495(14) 0.44400(12) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.068705 0.280240 0.422451 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2360(2) 0.26292(14) 0.46427(11) 0.0213(5) Uani 1 1 d . . . . .
H4 H 0.238032 0.209058 0.456728 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3333(2) 0.29876(13) 0.49524(11) 0.0167(5) Uani 1 1 d . . . . .
H5 H 0.400896 0.269164 0.509178 0.020 Uiso 1 1 calc R . . . .
C6 C 0.3331(2) 0.37797(12) 0.50624(10) 0.0123(4) Uani 1 1 d . . . . .
C7 C 0.4851(2) 0.38972(11) 0.59102(10) 0.0122(4) Uani 1 1 d . . . . .
C8 C 0.6001(2) 0.43046(12) 0.61353(11) 0.0133(4) Uani 1 1 d . . . . .
H8A H 0.601797 0.433550 0.664650 0.016 Uiso 1 1 calc R . . . .
H8B H 0.670471 0.399757 0.598589 0.016 Uiso 1 1 calc R . . . .
C9 C 0.5412(2) 0.56474(12) 0.62337(11) 0.0137(4) Uani 1 1 d . . . . .
H9A H 0.587180 0.580961 0.664718 0.016 Uiso 1 1 calc R . . . .
H9B H 0.464447 0.541754 0.639203 0.016 Uiso 1 1 calc R . . . .
C10 C 0.5145(2) 0.63482(11) 0.57817(10) 0.0141(4) Uani 1 1 d . . . . .
C11 C 0.4845(2) 0.68283(11) 0.46696(10) 0.0165(4) Uani 1 1 d . . . . .
C12 C 0.5817(3) 0.71915(15) 0.43602(13) 0.0272(6) Uani 1 1 d . . . . .
H12 H 0.661236 0.701722 0.444992 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5629(3) 0.78129(16) 0.39171(15) 0.0380(8) Uani 1 1 d . . . . .
H13 H 0.629701 0.806366 0.370917 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4469(3) 0.80640(15) 0.37805(14) 0.0390(8) Uani 1 1 d . . . . .
H14 H 0.434057 0.848652 0.347891 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3504(3) 0.76992(15) 0.40830(15) 0.0352(7) Uani 1 1 d . . . . .
H15 H 0.270849 0.786694 0.398499 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3687(3) 0.70912(14) 0.45279(14) 0.0254(6) Uani 1 1 d . . . . .
H16 H 0.301491 0.684928 0.473993 0.030 Uiso 1 1 calc R . . . .
C17 C 0.7336(2) 0.53041(13) 0.56947(11) 0.0136(4) Uani 1 1 d . . . . .
H17A H 0.786684 0.515282 0.608303 0.016 Uiso 1 1 calc R . . . .
H17B H 0.737276 0.586950 0.564950 0.016 Uiso 1 1 calc R . . . .
C18 C 0.77968(19) 0.49359(13) 0.50272(10) 0.0133(4) Uani 1 1 d . . . . .
C19 C 0.7293(2) 0.44087(12) 0.39387(11) 0.0126(4) Uani 1 1 d . . . . .
C20 C 0.6942(2) 0.47008(13) 0.32981(11) 0.0140(4) Uani 1 1 d . . . . .
H20 H 0.652847 0.517725 0.327276 0.017 Uiso 1 1 calc R . . . .
C21 C 0.7198(2) 0.42948(13) 0.26959(11) 0.0168(5) Uani 1 1 d . . . . .
H21 H 0.695295 0.449625 0.226154 0.020 Uiso 1 1 calc R . . . .
C22 C 0.7807(2) 0.35983(13) 0.27216(11) 0.0181(5) Uani 1 1 d . . . . .
H22 H 0.796869 0.332117 0.230884 0.022 Uiso 1 1 calc R . . . .
C23 C 0.8176(2) 0.33122(13) 0.33586(12) 0.0175(5) Uani 1 1 d . . . . .
H23 H 0.860062 0.283978 0.338212 0.021 Uiso 1 1 calc R . . . .
C24 C 0.7924(2) 0.37148(13) 0.39584(11) 0.0155(5) Uani 1 1 d . . . . .
H24 H 0.818488 0.351644 0.439085 0.019 Uiso 1 1 calc R . . . .
C25 C 0.3810(2) 0.47276(13) 0.34752(11) 0.0158(5) Uani 1 1 d . . . . .
C26 C 0.4233(2) 0.38993(13) 0.34573(12) 0.0193(5) Uani 1 1 d . . . . .
H26A H 0.488266 0.382793 0.379441 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.453027 0.377609 0.299317 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.355954 0.355933 0.357294 0.029 Uiso 1 1 calc GR . . . .
N6 N 0.01577(19) 0.60358(10) 0.35589(9) 0.0153(4) Uani 1 1 d . . . . .
C31 C 0.0838(2) 0.60544(15) 0.42270(13) 0.0236(5) Uani 1 1 d . . . . .
H31A H 0.166371 0.587604 0.414943 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.044068 0.571850 0.456362 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.085394 0.658064 0.440545 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.0781(3) 0.65374(14) 0.30385(12) 0.0234(5) Uani 1 1 d . . . . .
H32A H 0.079470 0.706770 0.320703 0.035 Uiso 1 1 calc GR . . . .
H32B H 0.034621 0.651564 0.259776 0.035 Uiso 1 1 calc GR . . . .
H32C H 0.160787 0.635609 0.297110 0.035 Uiso 1 1 calc GR . . . .
C33 C 0.0116(2) 0.52298(12) 0.32933(12) 0.0214(5) Uani 1 1 d . . . . .
H33A H 0.093834 0.504482 0.321467 0.032 Uiso 1 1 calc GR . . . .
H33B H -0.033336 0.521641 0.285725 0.032 Uiso 1 1 calc GR . . . .
H33C H -0.028348 0.490024 0.363384 0.032 Uiso 1 1 calc GR . . . .
C34 C -0.1092(2) 0.63225(14) 0.36827(13) 0.0202(5) Uani 1 1 d . . . . .
H34A H -0.149662 0.598899 0.401832 0.030 Uiso 1 1 calc GR . . . .
H34B H -0.154169 0.631937 0.324645 0.030 Uiso 1 1 calc GR . . . .
H34C H -0.105826 0.684704 0.386440 0.030 Uiso 1 1 calc GR . . . .
N5 N 0.42803(19) 0.62988(11) 0.18170(9) 0.0183(4) Uani 1 1 d . . . . .
C27 C 0.4300(3) 0.66543(15) 0.25222(12) 0.0260(6) Uani 1 1 d . . . . .
H27A H 0.371476 0.707460 0.254116 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.510766 0.685491 0.261813 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.409140 0.626607 0.286875 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.3051(2) 0.59890(17) 0.16699(13) 0.0267(6) Uani 1 1 d . . . . .
H28A H 0.283106 0.561516 0.202700 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.304874 0.573805 0.121631 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.246684 0.641064 0.167013 0.040 Uiso 1 1 calc GR . . . .
C29 C 0.4601(3) 0.68954(16) 0.12897(14) 0.0320(7) Uani 1 1 d . . . . .
H29A H 0.401857 0.731703 0.131168 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.458516 0.666593 0.082704 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.541041 0.709336 0.138569 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.5168(3) 0.56621(14) 0.17857(13) 0.0267(5) Uani 1 1 d . . . . .
H30A H 0.597086 0.585881 0.189973 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.517737 0.544459 0.131830 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.494228 0.526302 0.211837 0.040 Uiso 1 1 calc GR . . . .
N7 N 0.2633(2) 0.20390(14) 0.27895(11) 0.0293(5) Uani 1 1 d . . . . .
C35 C 0.2076(2) 0.25836(15) 0.27051(12) 0.0224(5) Uani 1 1 d . . . . .
C36 C 0.1363(3) 0.32741(15) 0.25906(14) 0.0286(6) Uani 1 1 d . . . . .
H36A H 0.098036 0.324768 0.213437 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.188738 0.372574 0.261197 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.074069 0.331327 0.294842 0.043 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
Zn O4 2.0145(15) . ?
Zn N1 2.0731(18) . ?
Zn N2 2.2519(16) . ?
Zn N3 2.0674(16) . ?
Zn N4 2.0579(19) . ?
O1 C7 1.249(2) . ?
O2 C10 1.252(2) . ?
O3 C18 1.248(3) . ?
O4 C25 1.275(3) . ?
O5 C25 1.248(3) . ?
N1 C6 1.418(3) . ?
N1 C7 1.338(3) . ?
N2 C8 1.455(3) . ?
N2 C9 1.461(3) . ?
N2 C17 1.457(3) . ?
N3 C10 1.325(3) . ?
N3 C11 1.421(3) . ?
N4 C18 1.334(3) . ?
N4 C19 1.423(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(3) . ?
C1 C6 1.396(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C7 C8 1.525(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.530(3) . ?
C11 C12 1.387(4) . ?
C11 C16 1.393(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.398(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.518(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N6 C31 1.497(3) . ?
N6 C32 1.502(3) . ?
N6 C33 1.496(3) . ?
N6 C34 1.494(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N5 C27 1.498(3) . ?
N5 C28 1.495(3) . ?
N5 C29 1.499(3) . ?
N5 C30 1.485(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N7 C35 1.144(3) . ?
C35 C36 1.458(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn N1 104.33(7) . . ?
O4 Zn N2 171.10(6) . . ?
O4 Zn N3 95.34(6) . . ?
O4 Zn N4 109.06(7) . . ?
N1 Zn N2 77.09(7) . . ?
N3 Zn N1 121.93(7) . . ?
N3 Zn N2 76.74(7) . . ?
N4 Zn N1 112.62(7) . . ?
N4 Zn N2 77.98(6) . . ?
N4 Zn N3 111.14(7) . . ?
C25 O4 Zn 135.53(15) . . ?
C6 N1 Zn 122.65(13) . . ?
C7 N1 Zn 118.82(15) . . ?
C7 N1 C6 117.91(18) . . ?
C8 N2 Zn 106.90(12) . . ?
C8 N2 C9 113.37(17) . . ?
C8 N2 C17 113.85(17) . . ?
C9 N2 Zn 103.11(12) . . ?
C17 N2 Zn 103.90(12) . . ?
C17 N2 C9 114.30(17) . . ?
C10 N3 Zn 117.91(13) . . ?
C10 N3 C11 116.10(16) . . ?
C11 N3 Zn 125.97(13) . . ?
C18 N4 Zn 117.75(13) . . ?
C18 N4 C19 117.95(18) . . ?
C19 N4 Zn 124.03(14) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.0(2) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 N1 119.35(19) . . ?
C1 C6 C5 118.1(2) . . ?
C5 C6 N1 122.4(2) . . ?
O1 C7 N1 128.3(2) . . ?
O1 C7 C8 116.68(19) . . ?
N1 C7 C8 115.05(18) . . ?
N2 C8 C7 112.76(17) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.91(17) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O2 C10 N3 128.03(19) . . ?
O2 C10 C9 117.89(18) . . ?
N3 C10 C9 114.08(17) . . ?
C12 C11 N3 120.2(2) . . ?
C12 C11 C16 118.9(2) . . ?
C16 C11 N3 120.9(2) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
N2 C17 C18 111.92(17) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
O3 C18 N4 128.04(19) . . ?
O3 C18 C17 117.23(18) . . ?
N4 C18 C17 114.63(18) . . ?
C20 C19 N4 119.8(2) . . ?
C20 C19 C24 118.7(2) . . ?
C24 C19 N4 121.43(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.4 . . ?
O4 C25 C26 119.4(2) . . ?
O5 C25 O4 122.6(2) . . ?
O5 C25 C26 118.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 N6 C32 109.47(19) . . ?
C33 N6 C31 109.39(17) . . ?
C33 N6 C32 109.30(17) . . ?
C34 N6 C31 108.86(18) . . ?
C34 N6 C32 109.92(18) . . ?
C34 N6 C33 109.89(19) . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 N5 C29 109.2(2) . . ?
C28 N5 C27 109.6(2) . . ?
C28 N5 C29 109.8(2) . . ?
C30 N5 C27 109.64(19) . . ?
C30 N5 C28 109.2(2) . . ?
C30 N5 C29 109.4(2) . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C35 C36 179.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn O4 C25 O5 167.18(16) . . . . ?
Zn O4 C25 C26 -12.5(3) . . . . ?
Zn N1 C6 C1 -55.3(2) . . . . ?
Zn N1 C6 C5 121.20(19) . . . . ?
Zn N1 C7 O1 -175.45(17) . . . . ?
Zn N1 C7 C8 3.2(2) . . . . ?
Zn N2 C8 C7 -31.8(2) . . . . ?
Zn N2 C9 C10 -42.84(19) . . . . ?
Zn N2 C17 C18 -39.01(19) . . . . ?
Zn N3 C10 O2 -178.9(2) . . . . ?
Zn N3 C10 C9 1.5(3) . . . . ?
Zn N3 C11 C12 -86.0(2) . . . . ?
Zn N3 C11 C16 92.9(2) . . . . ?
Zn N4 C18 O3 -178.01(19) . . . . ?
Zn N4 C18 C17 -1.8(2) . . . . ?
Zn N4 C19 C20 55.1(3) . . . . ?
Zn N4 C19 C24 -121.4(2) . . . . ?
O1 C7 C8 N2 -160.02(18) . . . . ?
N1 C7 C8 N2 21.2(3) . . . . ?
N2 C9 C10 O2 -148.9(2) . . . . ?
N2 C9 C10 N3 30.7(3) . . . . ?
N2 C17 C18 O3 -153.3(2) . . . . ?
N2 C17 C18 N4 30.1(3) . . . . ?
N3 C11 C12 C13 179.2(2) . . . . ?
N3 C11 C16 C15 -178.4(2) . . . . ?
N4 C19 C20 C21 -175.1(2) . . . . ?
N4 C19 C24 C23 174.9(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C1 C6 N1 176.7(2) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 N1 -175.7(2) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C6 N1 C7 O1 -4.2(3) . . . . ?
C6 N1 C7 C8 174.37(18) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C7 N1 C6 C1 133.8(2) . . . . ?
C7 N1 C6 C5 -49.6(3) . . . . ?
C8 N2 C9 C10 -158.04(18) . . . . ?
C8 N2 C17 C18 76.9(2) . . . . ?
C9 N2 C8 C7 81.1(2) . . . . ?
C9 N2 C17 C18 -150.61(17) . . . . ?
C10 N3 C11 C12 92.4(3) . . . . ?
C10 N3 C11 C16 -88.7(3) . . . . ?
C11 N3 C10 O2 2.5(4) . . . . ?
C11 N3 C10 C9 -177.1(2) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -1.1(4) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C17 N2 C8 C7 -145.98(17) . . . . ?
C17 N2 C9 C10 69.2(2) . . . . ?
C18 N4 C19 C20 -131.1(2) . . . . ?
C18 N4 C19 C24 52.5(3) . . . . ?
C19 N4 C18 O3 7.7(3) . . . . ?
C19 N4 C18 C17 -176.11(18) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C19 C24 C23 -1.5(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 1.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.130
_oxdiff_exptl_absorpt_empirical_full_min 0.889
####################################################################### 
# 
# 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_rs_01_20_feno2
_database_code_depnum_ccdc_archive 'CCDC 1833295'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Fe N7 O11, 2(C4 H12 N)'
_chemical_formula_sum            'C34 H45 Fe N9 O11'
_chemical_formula_weight         811.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2009(3)
_cell_length_b                   11.6975(3)
_cell_length_c                   18.9343(5)
_cell_angle_alpha                97.4707(9)
_cell_angle_beta                 96.4933(9)
_cell_angle_gamma                104.4176(9)
_cell_volume                     2144.57(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             852
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microfocus rotating anode'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7019
_reflns_number_total             8808
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.028
_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)+(0.0432P)²+0.9756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0933
_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:
 C11(H11A,H11B), C19(H19A,H19B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C5(H5), C8(H8), C23(H23), C18(H18), C4(H4), C22(H22), C26(H26),
 C25(H25), C7(H7), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C33(H33A,
 H33B,H33C), C32(H32A,H32B,H32C)
;
_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
Fe1 Fe 0.62523(3) 0.11877(2) 0.27451(2) 0.01365(8) Uani 1 1 d . . . . .
O5 O 0.64190(13) 0.44300(12) 0.40747(7) 0.0177(3) Uani 1 1 d . . . . .
O3 O 1.04075(13) 0.20158(12) 0.24340(8) 0.0228(3) Uani 1 1 d . . . . .
O10 O 0.18043(14) 0.50681(13) 0.13084(7) 0.0245(3) Uani 1 1 d . . . . .
O4 O 0.72772(14) -0.05293(12) 0.44901(7) 0.0205(3) Uani 1 1 d . . . . .
N7 N 0.30642(17) 0.54130(15) 0.14222(8) 0.0190(4) Uani 1 1 d . . . . .
O11 O 0.37220(15) 0.62860(13) 0.11942(8) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.80614(15) 0.10356(14) 0.22854(8) 0.0146(3) Uani 1 1 d . . . . .
O1 O 0.43146(14) 0.02417(13) 0.21602(8) 0.0251(3) Uani 1 1 d . . . . .
O7 O 0.68606(15) -0.35607(13) -0.00941(8) 0.0286(3) Uani 1 1 d . . . . .
O6 O 0.88925(16) -0.26425(15) -0.02721(9) 0.0383(4) Uani 1 1 d . . . . .
O2 O 0.54591(15) 0.14598(13) 0.15203(8) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.79915(15) 0.20656(13) 0.36293(8) 0.0149(3) Uani 1 1 d . . . . .
N4 N 0.59444(15) 0.29135(14) 0.30888(8) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.60527(16) -0.00011(14) 0.35351(8) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.65725(18) 0.34902(16) 0.37419(10) 0.0138(4) Uani 1 1 d . . . . .
N6 N 0.12423(17) -0.35544(16) 0.36871(10) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.71395(19) 0.01111(16) 0.40195(10) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.28436(19) -0.15702(17) 0.41337(10) 0.0177(4) Uani 1 1 d . . . . .
H17 H 0.226961 -0.142585 0.447766 0.021 Uiso 1 1 calc R . . . .
C9 C 0.92400(19) 0.18553(16) 0.26000(10) 0.0159(4) Uani 1 1 d . . . . .
C5 C 0.6829(2) -0.17602(18) 0.09838(10) 0.0194(4) Uani 1 1 d . . . . .
H5 H 0.605285 -0.243535 0.088257 0.023 Uiso 1 1 calc R . . . .
O9 O 0.05210(15) -0.33295(16) 0.41352(9) 0.0384(4) Uani 1 1 d . . . . .
C21 C 0.52029(19) 0.35519(17) 0.26893(9) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.78771(18) -0.26972(16) 0.00396(9) 0.0242(4) Uani 1 1 d . . . . .
C13 C 0.48708(19) -0.09124(17) 0.35841(10) 0.0154(4) Uani 1 1 d . . . . .
C8 C 0.9094(2) 0.02390(18) 0.12555(10) 0.0194(4) Uani 1 1 d . . . . .
H8 H 0.985179 0.092832 0.133374 0.023 Uiso 1 1 calc R . . . .
C23 C 0.51866(19) 0.52704(17) 0.21056(10) 0.0174(4) Uani 1 1 d . . . . .
H23 H 0.565056 0.601543 0.198773 0.021 Uiso 1 1 calc R . . . .
C18 C 0.40299(19) -0.07186(17) 0.40965(10) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.428110 0.001385 0.442491 0.020 Uiso 1 1 calc R . . . .
C4 C 0.69070(19) -0.08254(17) 0.15249(10) 0.0177(4) Uani 1 1 d . . . . .
H4 H 0.616726 -0.086053 0.179171 0.021 Uiso 1 1 calc R . . . .
C24 C 0.37956(19) 0.47652(17) 0.18563(10) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.58722(19) 0.46637(17) 0.25270(10) 0.0170(4) Uani 1 1 d . . . . .
H22 H 0.681507 0.500537 0.271064 0.020 Uiso 1 1 calc R . . . .
C26 C 0.38118(19) 0.30678(17) 0.24238(10) 0.0166(4) Uani 1 1 d . . . . .
H26 H 0.334966 0.231020 0.252609 0.020 Uiso 1 1 calc R . . . .
C3 C 0.80548(19) 0.01838(17) 0.16943(10) 0.0157(4) Uani 1 1 d . . . . .
O8 O 0.09679(17) -0.44996(14) 0.32661(10) 0.0413(4) Uani 1 1 d . . . . .
C1 C 0.4393(2) 0.07223(18) 0.15940(11) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.30996(19) 0.36751(17) 0.20148(10) 0.0168(4) Uani 1 1 d . . . . .
H25 H 0.214880 0.335087 0.184511 0.020 Uiso 1 1 calc R . . . .
C7 C 0.9019(2) -0.06974(18) 0.07145(11) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.973115 -0.065626 0.042806 0.025 Uiso 1 1 calc R . . . .
C11 C 0.83778(19) 0.11255(16) 0.39731(10) 0.0166(4) Uani 1 1 d . . . . .
H11A H 0.887272 0.147393 0.446473 0.020 Uiso 1 1 calc R . . . .
H11B H 0.900788 0.080077 0.369537 0.020 Uiso 1 1 calc R . . . .
C6 C 0.7905(2) -0.16987(18) 0.05888(10) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.3325(2) -0.28694(18) 0.31504(11) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.308607 -0.361440 0.283448 0.027 Uiso 1 1 calc R . . . .
C19 C 0.75232(19) 0.28811(17) 0.41305(10) 0.0163(4) Uani 1 1 d . . . . .
H19A H 0.832641 0.349754 0.441027 0.020 Uiso 1 1 calc R . . . .
H19B H 0.703737 0.242853 0.447382 0.020 Uiso 1 1 calc R . . . .
C16 C 0.25064(19) -0.26402(17) 0.36594(10) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.90592(18) 0.26827(17) 0.32506(10) 0.0161(4) Uani 1 1 d . . . . .
H10A H 0.993565 0.297541 0.358469 0.019 Uiso 1 1 calc R . . . .
H10B H 0.881225 0.338436 0.309001 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4494(2) -0.19937(18) 0.31119(11) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.504917 -0.213242 0.275692 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3149(2) 0.0409(2) 0.10229(12) 0.0334(5) Uani 1 1 d . . . . .
H2A H 0.262498 -0.041892 0.101361 0.050 Uiso 1 1 calc GR . . . .
H2B H 0.343742 0.049551 0.055185 0.050 Uiso 1 1 calc GR . . . .
H2C H 0.257461 0.094833 0.113192 0.050 Uiso 1 1 calc GR . . . .
N8 N 0.29648(15) 0.30258(13) 0.46453(8) 0.0147(3) Uani 1 1 d . . . . .
C27 C 0.31562(19) 0.41074(17) 0.42821(10) 0.0170(4) Uani 1 1 d . . . . .
H27A H 0.398482 0.420453 0.405455 0.026 Uiso 1 1 calc GR . . . .
H27B H 0.324769 0.481833 0.464023 0.026 Uiso 1 1 calc GR . . . .
H27C H 0.236117 0.400679 0.391412 0.026 Uiso 1 1 calc GR . . . .
C30 C 0.2705(2) 0.19320(17) 0.40904(11) 0.0218(4) Uani 1 1 d . . . . .
H30A H 0.192317 0.189945 0.372908 0.033 Uiso 1 1 calc GR . . . .
H30B H 0.250343 0.121904 0.432205 0.033 Uiso 1 1 calc GR . . . .
H30C H 0.351848 0.195965 0.385577 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.17885(19) 0.29488(18) 0.50599(10) 0.0200(4) Uani 1 1 d . . . . .
H28A H 0.198807 0.365883 0.543276 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.165049 0.222976 0.528678 0.030 Uiso 1 1 calc GR . . . .
H28C H 0.095715 0.290747 0.473169 0.030 Uiso 1 1 calc GR . . . .
C29 C 0.42247(19) 0.31243(17) 0.51720(10) 0.0188(4) Uani 1 1 d . . . . .
H29A H 0.502469 0.323496 0.492062 0.028 Uiso 1 1 calc GR . . . .
H29B H 0.411271 0.239105 0.538372 0.028 Uiso 1 1 calc GR . . . .
H29C H 0.435697 0.381088 0.555442 0.028 Uiso 1 1 calc GR . . . .
N9 N 0.77176(16) 0.35775(15) 0.07330(9) 0.0200(4) Uani 1 1 d . . . . .
C31 C 0.8277(2) 0.3583(2) 0.14992(11) 0.0249(5) Uani 1 1 d . . . . .
H31A H 0.845898 0.439075 0.177360 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.913012 0.333848 0.151579 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.760802 0.302340 0.170990 0.037 Uiso 1 1 calc GR . . . .
C34 C 0.6400(2) 0.3932(2) 0.07051(11) 0.0246(5) Uani 1 1 d . . . . .
H34A H 0.574180 0.336997 0.091991 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.602831 0.391563 0.020237 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.657023 0.474163 0.097463 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.8730(2) 0.4451(2) 0.04232(12) 0.0285(5) Uani 1 1 d . . . . .
H33A H 0.889856 0.525165 0.070471 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.836748 0.445749 -0.007769 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.959023 0.421762 0.043893 0.043 Uiso 1 1 calc GR . . . .
C32 C 0.7456(2) 0.2353(2) 0.03097(12) 0.0303(5) Uani 1 1 d . . . . .
H32A H 0.831229 0.211284 0.033239 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.710494 0.235686 -0.019340 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.678020 0.178655 0.051212 0.045 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
Fe1 N1 2.1637(15) . ?
Fe1 O1 2.1107(14) . ?
Fe1 N2 2.2313(15) . ?
Fe1 N4 2.1489(16) . ?
Fe1 N3 2.1635(16) . ?
O5 C20 1.248(2) . ?
O3 C9 1.241(2) . ?
O10 N7 1.232(2) . ?
O4 C12 1.254(2) . ?
N7 O11 1.232(2) . ?
N7 C24 1.453(2) . ?
N1 C9 1.355(2) . ?
N1 C3 1.397(2) . ?
O1 C1 1.275(2) . ?
O7 N5 1.230(2) . ?
O6 N5 1.241(2) . ?
O2 C1 1.243(2) . ?
N2 C11 1.460(2) . ?
N2 C19 1.460(2) . ?
N2 C10 1.463(2) . ?
N4 C20 1.335(2) . ?
N4 C21 1.415(2) . ?
N3 C12 1.324(2) . ?
N3 C13 1.418(2) . ?
C20 C19 1.519(3) . ?
N6 O9 1.229(2) . ?
N6 O8 1.226(2) . ?
N6 C16 1.467(2) . ?
C12 C11 1.522(3) . ?
C17 C18 1.378(3) . ?
C17 C16 1.384(3) . ?
C9 C10 1.523(3) . ?
C5 C4 1.378(3) . ?
C5 C6 1.389(3) . ?
C21 C22 1.400(3) . ?
C21 C26 1.397(3) . ?
N5 C6 1.452(3) . ?
C13 C18 1.399(3) . ?
C13 C14 1.390(3) . ?
C8 C3 1.413(3) . ?
C8 C7 1.380(3) . ?
C23 C24 1.394(3) . ?
C23 C22 1.377(3) . ?
C4 C3 1.413(3) . ?
C24 C25 1.385(3) . ?
C26 C25 1.380(3) . ?
C1 C2 1.507(3) . ?
C7 C6 1.387(3) . ?
C15 C16 1.387(3) . ?
C15 C14 1.381(3) . ?
N8 C27 1.498(2) . ?
N8 C30 1.493(2) . ?
N8 C28 1.497(2) . ?
N8 C29 1.505(2) . ?
N9 C31 1.496(2) . ?
N9 C34 1.499(2) . ?
N9 C33 1.491(2) . ?
N9 C32 1.492(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
N1 Fe1 N2 75.35(6) . . ?
O1 Fe1 N1 118.52(6) . . ?
O1 Fe1 N2 163.60(6) . . ?
O1 Fe1 N4 101.91(6) . . ?
O1 Fe1 N3 91.66(6) . . ?
N4 Fe1 N1 120.64(6) . . ?
N4 Fe1 N2 75.55(6) . . ?
N4 Fe1 N3 115.25(6) . . ?
N3 Fe1 N1 105.55(6) . . ?
N3 Fe1 N2 75.33(6) . . ?
O10 N7 O11 123.05(16) . . ?
O10 N7 C24 117.92(16) . . ?
O11 N7 C24 119.03(16) . . ?
C9 N1 Fe1 115.43(12) . . ?
C9 N1 C3 120.53(16) . . ?
C3 N1 Fe1 124.03(12) . . ?
C1 O1 Fe1 98.60(12) . . ?
C11 N2 Fe1 107.72(11) . . ?
C11 N2 C19 111.92(15) . . ?
C11 N2 C10 112.45(14) . . ?
C19 N2 Fe1 107.64(11) . . ?
C19 N2 C10 113.17(14) . . ?
C10 N2 Fe1 103.32(11) . . ?
C20 N4 Fe1 117.19(12) . . ?
C20 N4 C21 115.11(15) . . ?
C21 N4 Fe1 127.62(12) . . ?
C12 N3 Fe1 117.62(12) . . ?
C12 N3 C13 115.85(15) . . ?
C13 N3 Fe1 126.52(12) . . ?
O5 C20 N4 127.54(17) . . ?
O5 C20 C19 117.22(16) . . ?
N4 C20 C19 115.15(16) . . ?
O9 N6 C16 117.94(18) . . ?
O8 N6 O9 123.71(18) . . ?
O8 N6 C16 118.35(17) . . ?
O4 C12 N3 128.10(17) . . ?
O4 C12 C11 117.04(16) . . ?
N3 C12 C11 114.83(16) . . ?
C18 C17 C16 118.59(17) . . ?
O3 C9 N1 129.56(18) . . ?
O3 C9 C10 117.29(16) . . ?
N1 C9 C10 113.15(15) . . ?
C4 C5 C6 118.88(18) . . ?
C22 C21 N4 120.15(16) . . ?
C26 C21 N4 120.97(17) . . ?
C26 C21 C22 118.82(17) . . ?
O7 N5 O6 122.82(17) . . ?
O7 N5 C6 119.03(17) . . ?
O6 N5 C6 118.15(17) . . ?
C18 C13 N3 120.16(17) . . ?
C14 C13 N3 121.19(17) . . ?
C14 C13 C18 118.61(17) . . ?
C7 C8 C3 120.71(18) . . ?
C22 C23 C24 118.43(18) . . ?
C17 C18 C13 121.23(18) . . ?
C5 C4 C3 121.91(18) . . ?
C23 C24 N7 118.56(17) . . ?
C25 C24 N7 119.57(17) . . ?
C25 C24 C23 121.87(17) . . ?
C23 C22 C21 121.12(17) . . ?
C25 C26 C21 120.91(17) . . ?
N1 C3 C8 125.88(17) . . ?
N1 C3 C4 116.78(17) . . ?
C4 C3 C8 117.33(17) . . ?
O1 C1 C2 118.63(18) . . ?
O2 C1 O1 121.00(18) . . ?
O2 C1 C2 120.34(19) . . ?
C26 C25 C24 118.82(17) . . ?
C8 C7 C6 120.03(18) . . ?
N2 C11 C12 112.12(15) . . ?
C5 C6 N5 119.88(18) . . ?
C7 C6 C5 120.97(18) . . ?
C7 C6 N5 119.14(18) . . ?
C14 C15 C16 118.73(18) . . ?
N2 C19 C20 111.89(15) . . ?
C17 C16 N6 119.39(17) . . ?
C17 C16 C15 121.75(18) . . ?
C15 C16 N6 118.85(18) . . ?
N2 C10 C9 111.23(15) . . ?
C15 C14 C13 121.06(18) . . ?
C27 N8 C29 110.10(14) . . ?
C30 N8 C27 109.35(14) . . ?
C30 N8 C28 110.44(14) . . ?
C30 N8 C29 109.61(15) . . ?
C28 N8 C27 109.62(15) . . ?
C28 N8 C29 107.70(14) . . ?
C31 N9 C34 109.58(16) . . ?
C33 N9 C31 108.98(15) . . ?
C33 N9 C34 109.41(16) . . ?
C33 N9 C32 109.95(17) . . ?
C32 N9 C31 109.74(16) . . ?
C32 N9 C34 109.17(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 322.7 101.1 '2 DMA molecules'

_olex2_submission_original_sample_id RS-01-20FeNO2
_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_bs-199
_database_code_depnum_ccdc_archive 'CCDC 1833299'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N7 O11 Zn, C4 H9 N O, 2(C4 H12 N)'
_chemical_formula_sum            'C38 H54 N10 O12 Zn'
_chemical_formula_weight         908.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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                   10.1375(8)
_cell_length_b                   11.6574(9)
_cell_length_c                   19.0003(15)
_cell_angle_alpha                97.688(2)
_cell_angle_beta                 96.622(2)
_cell_angle_gamma                103.818(2)
_cell_volume                     2135.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1622 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8165.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38038
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microfocus rotating anode'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8211
_reflns_number_total             8766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.974
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.089
_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     562
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+4.9955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1318
_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:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37096(3) 0.38364(2) 0.72156(2) 0.01047(9) Uani 1 1 d . . . . .
O1 O -0.03721(19) 0.30281(17) 0.75560(11) 0.0197(4) Uani 1 1 d . . . . .
O2 O 0.2760(2) 0.55560(17) 0.54943(10) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.3600(2) 0.05952(16) 0.59223(10) 0.0170(4) Uani 1 1 d . . . . .
O4 O 0.4593(2) 0.35039(18) 0.86319(11) 0.0220(4) Uani 1 1 d . . . . .
O5 O 0.54957(18) 0.46267(16) 0.78619(10) 0.0150(4) Uani 1 1 d . . . . .
O6 O 0.6296(2) -0.12334(18) 0.87879(11) 0.0239(4) Uani 1 1 d . . . . .
O7 O 0.8213(2) -0.00147(18) 0.86835(11) 0.0226(4) Uani 1 1 d . . . . .
O8 O 0.1137(2) 0.7608(2) 1.02743(13) 0.0331(5) Uani 1 1 d . . . . .
O9 O 0.3145(2) 0.85546(18) 1.00913(11) 0.0244(4) Uani 1 1 d . . . . .
O10 O 0.9020(3) 0.9491(2) 0.67364(14) 0.0362(6) Uani 1 1 d . . . . .
O11 O 0.9481(2) 0.8302(2) 0.58806(13) 0.0335(5) Uani 1 1 d . . . . .
O12 O 0.1485(2) 0.85307(19) 0.80583(14) 0.0328(5) Uani 1 1 d . . . . .
N1 N 0.1961(2) 0.29507(19) 0.63262(11) 0.0130(4) Uani 1 1 d . . . . .
N2 N 0.3928(2) 0.50108(19) 0.64634(11) 0.0129(4) Uani 1 1 d . . . . .
N3 N 0.4034(2) 0.21380(19) 0.68902(11) 0.0131(4) Uani 1 1 d . . . . .
N4 N 0.1978(2) 0.39728(19) 0.76939(11) 0.0131(4) Uani 1 1 d . . . . .
N5 N 0.2145(3) 0.7679(2) 0.99600(13) 0.0202(5) Uani 1 1 d . . . . .
N6 N 0.8750(2) 0.8538(2) 0.63228(13) 0.0217(5) Uani 1 1 d . . . . .
N7 N 0.6957(2) -0.0352(2) 0.85649(12) 0.0176(5) Uani 1 1 d . . . . .
N8 N 0.2299(2) 0.1442(2) 0.93041(12) 0.0173(5) Uani 1 1 d . . . . .
N9 N 0.2964(2) 0.80295(19) 0.46582(11) 0.0136(4) Uani 1 1 d . . . . .
N10 N -0.0353(3) 0.6959(3) 0.76961(17) 0.0362(7) Uani 1 1 d . . . . .
C1 C 0.1589(3) 0.3910(2) 0.59961(14) 0.0144(5) Uani 1 1 d . . . . .
H1A H 0.096084 0.424378 0.627569 0.017 Uiso 1 1 calc R . . . .
H1B H 0.109529 0.358078 0.550287 0.017 Uiso 1 1 calc R . . . .
C2 C 0.2857(3) 0.4912(2) 0.59653(13) 0.0130(5) Uani 1 1 d . . . . .
C3 C 0.2458(3) 0.2131(2) 0.58389(13) 0.0154(5) Uani 1 1 d . . . . .
H3A H 0.294341 0.257631 0.549552 0.019 Uiso 1 1 calc R . . . .
H3B H 0.166505 0.150254 0.556003 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3426(3) 0.1544(2) 0.62420(13) 0.0129(5) Uani 1 1 d . . . . .
C5 C 0.0931(3) 0.2340(2) 0.67193(14) 0.0145(5) Uani 1 1 d . . . . .
H5A H 0.119359 0.163247 0.686682 0.017 Uiso 1 1 calc R . . . .
H5B H 0.003322 0.205582 0.640068 0.017 Uiso 1 1 calc R . . . .
C6 C 0.0792(3) 0.3167(2) 0.73823(14) 0.0143(5) Uani 1 1 d . . . . .
C7 C 0.2001(3) 0.4817(2) 0.82907(13) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.3131(3) 0.5845(2) 0.84563(14) 0.0148(5) Uani 1 1 d . . . . .
H8 H 0.386472 0.589478 0.818311 0.018 Uiso 1 1 calc R . . . .
C9 C 0.3199(3) 0.6773(2) 0.90013(14) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.395999 0.745963 0.909859 0.020 Uiso 1 1 calc R . . . .
C10 C 0.2135(3) 0.6687(2) 0.94055(14) 0.0158(5) Uani 1 1 d . . . . .
C11 C 0.1036(3) 0.5674(2) 0.92837(14) 0.0177(5) Uani 1 1 d . . . . .
H11 H 0.032940 0.562181 0.957482 0.021 Uiso 1 1 calc R . . . .
C12 C 0.0972(3) 0.4742(2) 0.87392(14) 0.0164(5) Uani 1 1 d . . . . .
H12 H 0.023009 0.404273 0.866477 0.020 Uiso 1 1 calc R . . . .
C13 C 0.4112(3) 0.0407(2) 0.74712(14) 0.0157(5) Uani 1 1 d . . . . .
H13 H 0.316197 0.007649 0.729544 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4813(3) -0.0201(2) 0.78923(14) 0.0167(5) Uani 1 1 d . . . . .
H14 H 0.435151 -0.094059 0.801449 0.020 Uiso 1 1 calc R . . . .
C15 C 0.6204(3) 0.0294(2) 0.81327(13) 0.0150(5) Uani 1 1 d . . . . .
C16 C 0.6912(3) 0.1380(2) 0.79661(14) 0.0163(5) Uani 1 1 d . . . . .
H16 H 0.786890 0.169509 0.813051 0.020 Uiso 1 1 calc R . . . .
C17 C 0.6187(3) 0.1987(2) 0.75553(14) 0.0153(5) Uani 1 1 d . . . . .
H17 H 0.664772 0.273811 0.744672 0.018 Uiso 1 1 calc R . . . .
C18 C 0.4795(3) 0.1514(2) 0.72995(13) 0.0140(5) Uani 1 1 d . . . . .
C19 C 0.5499(3) 0.6989(2) 0.69032(15) 0.0201(6) Uani 1 1 d . . . . .
H19 H 0.494402 0.712753 0.725927 0.024 Uiso 1 1 calc R . . . .
C20 C 0.5124(3) 0.5908(2) 0.64236(14) 0.0139(5) Uani 1 1 d . . . . .
C21 C 0.5960(3) 0.5710(2) 0.59107(14) 0.0162(5) Uani 1 1 d . . . . .
H21 H 0.570691 0.497852 0.557990 0.019 Uiso 1 1 calc R . . . .
C22 C 0.7484(3) 0.7626(2) 0.63537(14) 0.0159(5) Uani 1 1 d . . . . .
C23 C 0.7147(3) 0.6557(2) 0.58762(14) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.772183 0.641058 0.553190 0.020 Uiso 1 1 calc R . . . .
C24 C 0.6670(3) 0.7861(2) 0.68653(15) 0.0203(6) Uani 1 1 d . . . . .
H24 H 0.691207 0.860589 0.718308 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5555(3) 0.4216(2) 0.84539(14) 0.0159(5) Uani 1 1 d . . . . .
C26 C 0.6930(3) 0.4634(3) 0.89452(17) 0.0284(7) Uani 1 1 d . . . . .
H26A H 0.752225 0.411878 0.880466 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.678453 0.459095 0.944311 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.736926 0.546359 0.890511 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.4237(3) 0.8132(2) 0.51765(15) 0.0172(5) Uani 1 1 d . . . . .
H27A H 0.503727 0.826503 0.492486 0.026 Uiso 1 1 calc GR . . . .
H27B H 0.415099 0.738991 0.537709 0.026 Uiso 1 1 calc GR . . . .
H27C H 0.435346 0.880666 0.556596 0.026 Uiso 1 1 calc GR . . . .
C28 C 0.1790(3) 0.7957(2) 0.50720(14) 0.0172(5) Uani 1 1 d . . . . .
H28A H 0.166278 0.723976 0.529936 0.026 Uiso 1 1 calc GR . . . .
H28B H 0.095084 0.791299 0.474540 0.026 Uiso 1 1 calc GR . . . .
H28C H 0.198580 0.867073 0.544296 0.026 Uiso 1 1 calc GR . . . .
C29 C 0.2713(3) 0.6928(2) 0.41034(15) 0.0189(5) Uani 1 1 d . . . . .
H29A H 0.352814 0.695652 0.386818 0.028 Uiso 1 1 calc GR . . . .
H29B H 0.192185 0.689201 0.374402 0.028 Uiso 1 1 calc GR . . . .
H29C H 0.252363 0.621638 0.433490 0.028 Uiso 1 1 calc GR . . . .
C30 C 0.3136(3) 0.9114(2) 0.42923(14) 0.0172(5) Uani 1 1 d . . . . .
H30A H 0.323929 0.983007 0.465003 0.026 Uiso 1 1 calc GR . . . .
H30B H 0.232544 0.901519 0.393251 0.026 Uiso 1 1 calc GR . . . .
H30C H 0.395630 0.920127 0.405620 0.026 Uiso 1 1 calc GR . . . .
C31 C 0.1741(3) 0.1489(3) 0.85451(15) 0.0216(6) Uani 1 1 d . . . . .
H31A H 0.087103 0.171847 0.853580 0.032 Uiso 1 1 calc GR . . . .
H31B H 0.158431 0.069829 0.824976 0.032 Uiso 1 1 calc GR . . . .
H31C H 0.240352 0.207997 0.835372 0.032 Uiso 1 1 calc GR . . . .
C32 C 0.3599(3) 0.1059(3) 0.93219(16) 0.0207(6) Uani 1 1 d . . . . .
H32A H 0.341479 0.025217 0.904286 0.031 Uiso 1 1 calc GR . . . .
H32B H 0.397177 0.105370 0.982047 0.031 Uiso 1 1 calc GR . . . .
H32C H 0.426748 0.161875 0.911392 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.2554(3) 0.2648(3) 0.97543(16) 0.0242(6) Uani 1 1 d . . . . .
H33A H 0.291473 0.261334 1.025018 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.169090 0.288866 0.974515 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.322478 0.323258 0.956338 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.1268(3) 0.0553(3) 0.95908(16) 0.0245(6) Uani 1 1 d . . . . .
H34A H 0.110849 -0.023997 0.929816 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.040325 0.079228 0.957317 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.161665 0.052340 1.008924 0.037 Uiso 1 1 calc GR . . . .
C35 C -0.1006(3) 0.5748(3) 0.73049(18) 0.0286(7) Uani 1 1 d . . . . .
H35A H -0.067414 0.516422 0.755488 0.043 Uiso 1 1 calc GR . . . .
H35B H -0.077449 0.568040 0.681682 0.043 Uiso 1 1 calc GR . . . .
H35C H -0.200500 0.558847 0.728113 0.043 Uiso 1 1 calc GR . . . .
C36 C -0.0958(4) 0.7439(3) 0.8309(2) 0.0325(7) Uani 1 1 d . . . . .
H36A H -0.195740 0.710840 0.822001 0.049 Uiso 1 1 calc GR . . . .
H36B H -0.074252 0.831444 0.836174 0.049 Uiso 1 1 calc GR . . . .
H36C H -0.057351 0.721104 0.875088 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.0901(4) 0.7560(3) 0.7628(2) 0.0361(8) Uani 1 1 d . . . . .
C38 C 0.1540(3) 0.7056(3) 0.70238(17) 0.0282(7) Uani 1 1 d . . . . .
H38A H 0.235393 0.765860 0.695759 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.087379 0.683984 0.658032 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.180963 0.634191 0.713942 0.042 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
Zn1 O5 2.0058(18) . ?
Zn1 N1 2.243(2) . ?
Zn1 N2 2.102(2) . ?
Zn1 N3 2.108(2) . ?
Zn1 N4 2.097(2) . ?
O1 C6 1.242(3) . ?
O2 C2 1.253(3) . ?
O3 C4 1.250(3) . ?
O4 C25 1.233(3) . ?
O5 C25 1.280(3) . ?
O6 N7 1.240(3) . ?
O7 N7 1.224(3) . ?
O8 N5 1.234(3) . ?
O9 N5 1.229(3) . ?
O10 N6 1.224(3) . ?
O11 N6 1.229(3) . ?
O12 C37 1.273(4) . ?
N1 C1 1.457(3) . ?
N1 C3 1.458(3) . ?
N1 C5 1.456(3) . ?
N2 C2 1.327(3) . ?
N2 C20 1.417(3) . ?
N3 C4 1.330(3) . ?
N3 C18 1.417(3) . ?
N4 C6 1.351(3) . ?
N4 C7 1.393(3) . ?
N5 C10 1.453(3) . ?
N6 C22 1.471(3) . ?
N7 C15 1.456(3) . ?
N8 C31 1.500(3) . ?
N8 C32 1.488(4) . ?
N8 C33 1.492(4) . ?
N8 C34 1.492(3) . ?
N9 C27 1.500(3) . ?
N9 C28 1.492(3) . ?
N9 C29 1.498(3) . ?
N9 C30 1.506(3) . ?
N10 C35 1.464(4) . ?
N10 C36 1.483(5) . ?
N10 C37 1.326(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.529(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(4) . ?
C7 C8 1.417(4) . ?
C7 C12 1.415(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C13 C18 1.410(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 C16 1.395(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C19 C24 1.382(4) . ?
C20 C21 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C23 1.376(4) . ?
C22 C23 1.384(4) . ?
C22 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.518(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.502(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 N1 169.07(8) . . ?
O5 Zn1 N2 97.03(8) . . ?
O5 Zn1 N3 99.80(8) . . ?
O5 Zn1 N4 113.52(8) . . ?
N2 Zn1 N1 76.42(8) . . ?
N2 Zn1 N3 116.15(8) . . ?
N3 Zn1 N1 75.88(8) . . ?
N4 Zn1 N1 77.08(8) . . ?
N4 Zn1 N2 107.87(8) . . ?
N4 Zn1 N3 119.91(8) . . ?
C25 O5 Zn1 111.45(16) . . ?
C1 N1 Zn1 106.33(15) . . ?
C1 N1 C3 113.4(2) . . ?
C3 N1 Zn1 106.76(15) . . ?
C5 N1 Zn1 101.59(15) . . ?
C5 N1 C1 114.2(2) . . ?
C5 N1 C3 113.2(2) . . ?
C2 N2 Zn1 118.06(17) . . ?
C2 N2 C20 115.4(2) . . ?
C20 N2 Zn1 126.52(16) . . ?
C4 N3 Zn1 117.87(17) . . ?
C4 N3 C18 114.9(2) . . ?
C18 N3 Zn1 127.20(16) . . ?
C6 N4 Zn1 115.22(17) . . ?
C6 N4 C7 120.6(2) . . ?
C7 N4 Zn1 124.20(17) . . ?
O8 N5 C10 118.2(2) . . ?
O9 N5 O8 122.8(2) . . ?
O9 N5 C10 119.0(2) . . ?
O10 N6 O11 123.4(3) . . ?
O10 N6 C22 118.5(2) . . ?
O11 N6 C22 118.1(2) . . ?
O6 N7 C15 118.4(2) . . ?
O7 N7 O6 122.8(2) . . ?
O7 N7 C15 118.8(2) . . ?
C32 N8 C31 109.9(2) . . ?
C32 N8 C33 110.0(2) . . ?
C32 N8 C34 109.0(2) . . ?
C33 N8 C31 109.7(2) . . ?
C33 N8 C34 109.5(2) . . ?
C34 N8 C31 108.8(2) . . ?
C27 N9 C30 110.0(2) . . ?
C28 N9 C27 108.1(2) . . ?
C28 N9 C29 110.6(2) . . ?
C28 N9 C30 109.5(2) . . ?
C29 N9 C27 109.4(2) . . ?
C29 N9 C30 109.2(2) . . ?
C35 N10 C36 119.1(3) . . ?
C37 N10 C35 122.7(3) . . ?
C37 N10 C36 116.8(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
O2 C2 N2 127.7(2) . . ?
O2 C2 C1 117.3(2) . . ?
N2 C2 C1 115.0(2) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.7(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
O3 C4 N3 127.6(2) . . ?
O3 C4 C3 117.1(2) . . ?
N3 C4 C3 115.3(2) . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.3(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
O1 C6 N4 129.1(2) . . ?
O1 C6 C5 116.9(2) . . ?
N4 C6 C5 114.0(2) . . ?
N4 C7 C8 117.5(2) . . ?
N4 C7 C12 125.2(2) . . ?
C12 C7 C8 117.2(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 N5 119.9(2) . . ?
C9 C10 C11 121.2(2) . . ?
C11 C10 N5 118.8(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C18 120.6(2) . . ?
C18 C13 H13 119.7 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(2) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 N7 118.9(2) . . ?
C14 C15 C16 122.3(2) . . ?
C16 C15 N7 118.8(2) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 N3 119.2(2) . . ?
C17 C18 N3 121.5(2) . . ?
C17 C18 C13 119.3(2) . . ?
C20 C19 H19 119.7 . . ?
C24 C19 H19 119.7 . . ?
C24 C19 C20 120.7(2) . . ?
C19 C20 N2 120.8(2) . . ?
C21 C20 N2 120.2(2) . . ?
C21 C20 C19 119.1(2) . . ?
C20 C21 H21 119.5 . . ?
C23 C21 C20 121.0(2) . . ?
C23 C21 H21 119.5 . . ?
C23 C22 N6 119.1(2) . . ?
C23 C22 C24 122.0(2) . . ?
C24 C22 N6 118.8(2) . . ?
C21 C23 C22 118.6(2) . . ?
C21 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C19 C24 C22 118.6(3) . . ?
C19 C24 H24 120.7 . . ?
C22 C24 H24 120.7 . . ?
O4 C25 O5 124.3(2) . . ?
O4 C25 C26 119.6(2) . . ?
O5 C25 C26 116.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 H28A 109.5 . . ?
N9 C28 H28B 109.5 . . ?
N9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 H35A 109.5 . . ?
N10 C35 H35B 109.5 . . ?
N10 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 N10 119.4(3) . . ?
O12 C37 C38 123.5(3) . . ?
N10 C37 C38 117.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
